var bibbase_data = {"data":"<img src=\"//bibbase.org/img/ajax-loader.gif\" id=\"spinner\"\n  style=\"display: none;\" alt=\"Loading..\" />\n\n<div id=\"bibbase\">\n\n  <script type=\"text/javascript\">\n    var bibbase = {\n      params: {\"jsonp\":\"0\",\"host\":\"bibbase.org\"},\n      data: [{\"title\":\"Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case\",\"type\":\"article\",\"year\":\"2006\",\"volume\":\"124\",\"id\":\"d708c9af-2ee0-3557-98f9-b1715a176e1c\",\"created\":\"2018-01-15T12:23:02.576Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.426Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a \\\"product\\\" and a \\\"reagent\\\" set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 Å2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen. © 2006 American Institute of Physics.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1063/1.2177654\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"12\",\"bibtex\":\"@article{\\n title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case},\\n type = {article},\\n year = {2006},\\n volume = {124},\\n id = {d708c9af-2ee0-3557-98f9-b1715a176e1c},\\n created = {2018-01-15T12:23:02.576Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.426Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a \\\"product\\\" and a \\\"reagent\\\" set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 Å2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen. © 2006 American Institute of Physics.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1063/1.2177654},\\n journal = {Journal of Chemical Physics},\\n number = {12}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceihchemisorbedcase-2006\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case\",\"type\":\"article\",\"year\":\"2006\",\"volume\":\"124\",\"id\":\"113e4823-650b-3f85-8387-5144c8aac216\",\"created\":\"2018-01-15T12:23:02.708Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.849Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 Å2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 Å2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite. © 2006 American Institute of Physics.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1063/1.2177655\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"12\",\"bibtex\":\"@article{\\n title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case},\\n type = {article},\\n year = {2006},\\n volume = {124},\\n id = {113e4823-650b-3f85-8387-5144c8aac216},\\n created = {2018-01-15T12:23:02.708Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.849Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 Å2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 Å2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite. © 2006 American Institute of Physics.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1063/1.2177655},\\n journal = {Journal of Chemical Physics},\\n number = {12}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceiihphysisorbedcase-2006\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Testing wave packet dynamics in computing radiative association cross sections\",\"type\":\"article\",\"year\":\"2005\",\"volume\":\"122\",\"id\":\"f10eb4be-bbf6-3647-b77b-48931188b0ad\",\"created\":\"2018-01-15T12:23:02.786Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.354Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li( 2 S)+H + →LiH + (X 2 Σ + )+γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10 -4 -5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1063/1.1857476\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"9\",\"bibtex\":\"@article{\\n title = {Testing wave packet dynamics in computing radiative association cross sections},\\n type = {article},\\n year = {2005},\\n volume = {122},\\n id = {f10eb4be-bbf6-3647-b77b-48931188b0ad},\\n created = {2018-01-15T12:23:02.786Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.354Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li( 2 S)+H + →LiH + (X 2 Σ + )+γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10 -4 -5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1063/1.1857476},\\n journal = {Journal of Chemical Physics},\\n number = {9}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-tantardini-testingwavepacketdynamicsincomputingradiativeassociationcrosssections-2005\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum effects in an exoergic, barrierless reaction at high collision energies\",\"type\":\"article\",\"year\":\"2005\",\"volume\":\"109\",\"id\":\"d9bb5ed1-89e3-3989-9734-d9615dd41a16\",\"created\":\"2018-01-15T12:23:02.868Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.766Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen. © 2005 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1021/jp053820c\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"42\",\"bibtex\":\"@article{\\n title = {Quantum effects in an exoergic, barrierless reaction at high collision energies},\\n type = {article},\\n year = {2005},\\n volume = {109},\\n id = {d9bb5ed1-89e3-3989-9734-d9615dd41a16},\\n created = {2018-01-15T12:23:02.868Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.766Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen. © 2005 American Chemical Society.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1021/jp053820c},\\n journal = {Journal of Physical Chemistry A},\\n number = {42}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-tantardini-quantumeffectsinanexoergicbarrierlessreactionathighcollisionenergies-2005\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics\",\"type\":\"article\",\"year\":\"2003\",\"keywords\":\"Molecular chemistry,Quantum chemistry\",\"volume\":\"384\",\"id\":\"4ed848c3-8af1-33d6-badf-c120ba29184c\",\"created\":\"2018-01-15T12:23:03.362Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.543Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"In this work we review the efforts made in the last 10 years to understand the neutral and ionic chemistry of LiH. The relevance of most of the studies on this subject is due to the possible importance of the LiH molecules and relative ions in the primordial universe chemistry. Although it is still not clear what could be the role of LiH in the early universe chemistry, since experimentally important data are indeed still missing and its relevance may be limited by the small abundance of Li molecular species that is thought to exist at the recombination era, it is already important from a fundamental point of view to gather the various results obtained up to now since, in our opinion, they are already able to shed light on a large portion of the gas-phase chemistry of LiH and of its positive ion. Most of the results that will be summarized here are theoretical and computational, intending to provide the present state of our knowledge on the relevant potential energy surfaces and dynamical processes which ensue from their features. © 2003 Elsevier B.V. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R.\",\"doi\":\"10.1016/S0370-1573(03)00243-6\",\"journal\":\"Physics Reports\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics},\\n type = {article},\\n year = {2003},\\n keywords = {Molecular chemistry,Quantum chemistry},\\n volume = {384},\\n id = {4ed848c3-8af1-33d6-badf-c120ba29184c},\\n created = {2018-01-15T12:23:03.362Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.543Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {In this work we review the efforts made in the last 10 years to understand the neutral and ionic chemistry of LiH. The relevance of most of the studies on this subject is due to the possible importance of the LiH molecules and relative ions in the primordial universe chemistry. Although it is still not clear what could be the role of LiH in the early universe chemistry, since experimentally important data are indeed still missing and its relevance may be limited by the small abundance of Li molecular species that is thought to exist at the recombination era, it is already important from a fundamental point of view to gather the various results obtained up to now since, in our opinion, they are already able to shed light on a large portion of the gas-phase chemistry of LiH and of its positive ion. Most of the results that will be summarized here are theoretical and computational, intending to provide the present state of our knowledge on the relevant potential energy surfaces and dynamical processes which ensue from their features. © 2003 Elsevier B.V. All rights reserved.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},\\n doi = {10.1016/S0370-1573(03)00243-6},\\n journal = {Physics Reports},\\n number = {3}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-thegasphaselithiumchemistryintheearlyuniverseelementaryprocessesinteractionforcesandquantumdynamics-2003\",\"role\":\"author\",\"urls\":{},\"keyword\":[\"Molecular chemistry\",\"Quantum chemistry\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Nano-technology, theoretical chemistry and computational chemistry\",\"type\":\"article\",\"year\":\"2010\",\"volume\":\"9\",\"id\":\"ccbb755d-ec1b-313a-8e06-2a9823f2b685\",\"created\":\"2018-01-15T12:23:03.423Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.396Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Tantardini, G.F. and Martinazzo, R. and Casolo, S.\",\"journal\":\"Mondo Digitale\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Nano-technology, theoretical chemistry and computational chemistry},\\n type = {article},\\n year = {2010},\\n volume = {9},\\n id = {ccbb755d-ec1b-313a-8e06-2a9823f2b685},\\n created = {2018-01-15T12:23:03.423Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.396Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Tantardini, G.F. and Martinazzo, R. and Casolo, S.},\\n journal = {Mondo Digitale},\\n number = {3}\\n}\",\"author_short\":[\"Tantardini,  G.\",\"Martinazzo,  R.\",\"Casolo,  S.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"tantardini-martinazzo-casolo-nanotechnologytheoreticalchemistryandcomputationalchemistry-2010\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Understanding adsorption of hydrogen atoms on graphene\",\"type\":\"article\",\"year\":\"2009\",\"volume\":\"130\",\"id\":\"444b403c-786b-3fa3-87a4-e5555851af8d\",\"created\":\"2018-01-15T12:23:03.496Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.436Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs. © 2009 American Institute of Physics.\",\"bibtype\":\"article\",\"author\":\"Casolo, S. and Løvvik, O.M. and Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1063/1.3072333\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"5\",\"bibtex\":\"@article{\\n title = {Understanding adsorption of hydrogen atoms on graphene},\\n type = {article},\\n year = {2009},\\n volume = {130},\\n id = {444b403c-786b-3fa3-87a4-e5555851af8d},\\n created = {2018-01-15T12:23:03.496Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.436Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs. © 2009 American Institute of Physics.},\\n bibtype = {article},\\n author = {Casolo, S. and Løvvik, O.M. and Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1063/1.3072333},\\n journal = {Journal of Chemical Physics},\\n number = {5}\\n}\",\"author_short\":[\"Casolo,  S.\",\"Løvvik,  O.\",\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casolo-lvvik-martinazzo-tantardini-understandingadsorptionofhydrogenatomsongraphene-2009\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case\",\"type\":\"article\",\"year\":\"2004\",\"volume\":\"120\",\"id\":\"9f95c7c5-3ec3-3736-8e64-66aef7b88926\",\"created\":\"2018-01-15T12:23:03.681Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.786Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The scattering of a projectile hydrogen atom off a target hydrogen atom adsorbed on the Ni(100) surface was studied. Both the rigid and the moving surface cases were considered and the results were compared over a wide range of collision energies and for different aiming cells. Particular attention was paid to the process of energy transfer while studying the collision system in the presence of an explicit thermal bath. The problems associated with the use of PBCs were approximately solved by breaking the dynamics into two steps.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Assoni, S. and Marinoni, G. and Tantardini, G.F.\",\"doi\":\"10.1063/1.1695316\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"18\",\"bibtex\":\"@article{\\n title = {Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case},\\n type = {article},\\n year = {2004},\\n volume = {120},\\n id = {9f95c7c5-3ec3-3736-8e64-66aef7b88926},\\n created = {2018-01-15T12:23:03.681Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.786Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The scattering of a projectile hydrogen atom off a target hydrogen atom adsorbed on the Ni(100) surface was studied. Both the rigid and the moving surface cases were considered and the results were compared over a wide range of collision energies and for different aiming cells. Particular attention was paid to the process of energy transfer while studying the collision system in the presence of an explicit thermal bath. The problems associated with the use of PBCs were approximately solved by breaking the dynamics into two steps.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Assoni, S. and Marinoni, G. and Tantardini, G.F.},\\n doi = {10.1063/1.1695316},\\n journal = {Journal of Chemical Physics},\\n number = {18}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Assoni,  S.\",\"Marinoni,  G.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-assoni-marinoni-tantardini-hotatomversuseleyridealdynamicsinhydrogenrecombinationonni100ithesingleadsorbatecase-2004\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A local coherent-state approximation to system-bath quantum dynamics\",\"type\":\"article\",\"year\":\"2006\",\"volume\":\"125\",\"id\":\"bf04394e-d4f4-331e-b3ea-1a8bbe934ed4\",\"created\":\"2018-01-15T12:23:03.910Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:40.985Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrödinger- Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. © 2006 American Institute of Physics.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Nest, M. and Saalfrank, P. and Tantardini, G.F.\",\"doi\":\"10.1063/1.2362821\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"19\",\"bibtex\":\"@article{\\n title = {A local coherent-state approximation to system-bath quantum dynamics},\\n type = {article},\\n year = {2006},\\n volume = {125},\\n id = {bf04394e-d4f4-331e-b3ea-1a8bbe934ed4},\\n created = {2018-01-15T12:23:03.910Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:40.985Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrödinger- Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. © 2006 American Institute of Physics.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Nest, M. and Saalfrank, P. and Tantardini, G.F.},\\n doi = {10.1063/1.2362821},\\n journal = {Journal of Chemical Physics},\\n number = {19}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Nest,  M.\",\"Saalfrank,  P.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-nest-saalfrank-tantardini-alocalcoherentstateapproximationtosystembathquantumdynamics-2006\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A modified variable-phase algorithm for multichannel scattering with long-range potentials\",\"type\":\"article\",\"year\":\"2003\",\"volume\":\"151\",\"id\":\"86da04e0-aea1-3eed-b46e-2309b091f548\",\"created\":\"2018-01-15T12:23:04.103Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.668Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A new Variable-Phase (VP) algorithm for solving the close coupled equations of inelastic scattering in atom-molecule collisions driven by a strong long range potential is presented. The proposed method allows for a rigorous, gradual reduction of the number of closed channels during the outward propagation of the solution of the VP equations. In this way it allows a considerable saving of CPU time when dealing with strong, long-range potentials. A further saving of computational time is achieved by the use of a zero order effective potential in the reference problem which avoids the calculation of the computationally expensive Bessel functions. The K matrix version of the VP equations are solved with a standard Runge-Kutta integrator with adaptive step size. The low-energy, rotational excitation process in the LiH-H + system is used to test the resulting algorithm and we show that the present method once applied to long-range interactions, can be orders of magnitude faster than the widely used, adaptive-step size LogDerivative/Airy propagator while keeping the same level of accuracy. © 2002 Elsevier Science B.V. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Bodo, E. and Gianturco, F.A.\",\"doi\":\"10.1016/S0010-4655(02)00737-3\",\"journal\":\"Computer Physics Communications\",\"number\":\"2\",\"bibtex\":\"@article{\\n title = {A modified variable-phase algorithm for multichannel scattering with long-range potentials},\\n type = {article},\\n year = {2003},\\n volume = {151},\\n id = {86da04e0-aea1-3eed-b46e-2309b091f548},\\n created = {2018-01-15T12:23:04.103Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.668Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A new Variable-Phase (VP) algorithm for solving the close coupled equations of inelastic scattering in atom-molecule collisions driven by a strong long range potential is presented. The proposed method allows for a rigorous, gradual reduction of the number of closed channels during the outward propagation of the solution of the VP equations. In this way it allows a considerable saving of CPU time when dealing with strong, long-range potentials. A further saving of computational time is achieved by the use of a zero order effective potential in the reference problem which avoids the calculation of the computationally expensive Bessel functions. The K matrix version of the VP equations are solved with a standard Runge-Kutta integrator with adaptive step size. The low-energy, rotational excitation process in the LiH-H + system is used to test the resulting algorithm and we show that the present method once applied to long-range interactions, can be orders of magnitude faster than the widely used, adaptive-step size LogDerivative/Airy propagator while keeping the same level of accuracy. © 2002 Elsevier Science B.V. All rights reserved.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A.},\\n doi = {10.1016/S0010-4655(02)00737-3},\\n journal = {Computer Physics Communications},\\n number = {2}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Bodo,  E.\",\"Gianturco,  F.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-bodo-gianturco-amodifiedvariablephasealgorithmformultichannelscatteringwithlongrangepotentials-2003\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system II. Collision-induced dissociation and collinear reaction dynamics of LiH<sup>+</sup>+H from quantum time dependent calculations\",\"type\":\"article\",\"year\":\"2001\",\"volume\":\"105\",\"id\":\"e1d7837e-7000-34be-9835-e4b099a9ce6c\",\"created\":\"2018-01-15T12:23:04.305Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.549Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH + +H system. The reaction LiH + +H → H 2 +Li +  is adiabatically confined to the ground electronic state of the LiH 2 +  system and is highly exoergic (∼4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH +  reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R.\",\"doi\":\"10.1021/jp012344x\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"49\",\"bibtex\":\"@article{\\n title = {Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system II. Collision-induced dissociation and collinear reaction dynamics of LiH<sup>+</sup>+H from quantum time dependent calculations},\\n type = {article},\\n year = {2001},\\n volume = {105},\\n id = {e1d7837e-7000-34be-9835-e4b099a9ce6c},\\n created = {2018-01-15T12:23:04.305Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.549Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH + +H system. The reaction LiH + +H → H 2 +Li +  is adiabatically confined to the ground electronic state of the LiH 2 +  system and is highly exoergic (∼4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH +  reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},\\n doi = {10.1021/jp012344x},\\n journal = {Journal of Physical Chemistry A},\\n number = {49}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-reactivebehaviorofthelihinf2infsupsupsystemiicollisioninduceddissociationandcollinearreactiondynamicsoflihsupsuphfromquantumtimedependentcalculations-2001\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions\",\"type\":\"article\",\"year\":\"2003\",\"volume\":\"119\",\"id\":\"026629f9-35be-3aaf-9ca6-c588c5147867\",\"created\":\"2018-01-15T12:23:04.395Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.360Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Accurate ab initio energy values for the LiH 2 + system was computed and fitted. Focus was on the two lowest lying electronic states which are found well separated in energy and therefore can be reated rather realistically as being adiabatical. As a result, the LiH/LiH + exoergic, depletion reactions were characterized in detail.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Tantardini, G.F. and Bodo, E. and Gianturco, F.A.\",\"doi\":\"10.1063/1.1621852\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"21\",\"bibtex\":\"@article{\\n title = {Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions},\\n type = {article},\\n year = {2003},\\n volume = {119},\\n id = {026629f9-35be-3aaf-9ca6-c588c5147867},\\n created = {2018-01-15T12:23:04.395Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.360Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Accurate ab initio energy values for the LiH 2 + system was computed and fitted. Focus was on the two lowest lying electronic states which are found well separated in energy and therefore can be reated rather realistically as being adiabatical. As a result, the LiH/LiH + exoergic, depletion reactions were characterized in detail.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Tantardini, G.F. and Bodo, E. and Gianturco, F.A.},\\n doi = {10.1063/1.1621852},\\n journal = {Journal of Chemical Physics},\\n number = {21}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Tantardini,  G.\",\"Bodo,  E.\",\"Gianturco,  F.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-tantardini-bodo-gianturco-accuratepotentialenergysurfacesforthestudyoflithiumhydrogenionicreactions-2003\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system I. Evaluation of the lower-lying electronic potentials for the collinear geometries\",\"type\":\"article\",\"year\":\"2001\",\"volume\":\"105\",\"id\":\"18570e99-9426-399c-89d6-c2ccbcb82944\",\"created\":\"2018-01-15T12:23:04.822Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:43.252Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The reactive behavior of the [LiH 2 ] +  system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH + +H → Li + +H 2 , while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H +  → Li+H 2 + .\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.\",\"doi\":\"10.1021/jp0123435\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"49\",\"bibtex\":\"@article{\\n title = {Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system I. Evaluation of the lower-lying electronic potentials for the collinear geometries},\\n type = {article},\\n year = {2001},\\n volume = {105},\\n id = {18570e99-9426-399c-89d6-c2ccbcb82944},\\n created = {2018-01-15T12:23:04.822Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:43.252Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The reactive behavior of the [LiH 2 ] +  system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH + +H → Li + +H 2 , while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H +  → Li+H 2 + .},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\\n doi = {10.1021/jp0123435},\\n journal = {Journal of Physical Chemistry A},\\n number = {49}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-raimondi-reactivebehaviorofthelihinf2infsupsupsystemievaluationofthelowerlyingelectronicpotentialsforthecollineargeometries-2001\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions\",\"type\":\"article\",\"year\":\"2009\",\"volume\":\"113\",\"id\":\"693d6c60-06d8-3f7d-be61-4e5552c00313\",\"created\":\"2018-01-15T12:23:04.915Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.280Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Eley - Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gasphase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3 × smaller than those for physisorbed ones. In particular, we find that H  2  formation cross sections out of chemically bound species decrease steadily when the temperature drops below ∼1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model. © 2009 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Casolo, S. and Martinazzo, R. and Bonfanti, M. and Tantardini, G.F.\",\"doi\":\"10.1021/jp9040265\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"52\",\"bibtex\":\"@article{\\n title = {Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions},\\n type = {article},\\n year = {2009},\\n volume = {113},\\n id = {693d6c60-06d8-3f7d-be61-4e5552c00313},\\n created = {2018-01-15T12:23:04.915Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.280Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Eley - Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gasphase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3 × smaller than those for physisorbed ones. In particular, we find that H  2  formation cross sections out of chemically bound species decrease steadily when the temperature drops below ∼1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model. © 2009 American Chemical Society.},\\n bibtype = {article},\\n author = {Casolo, S. and Martinazzo, R. and Bonfanti, M. and Tantardini, G.F.},\\n doi = {10.1021/jp9040265},\\n journal = {Journal of Physical Chemistry A},\\n number = {52}\\n}\",\"author_short\":[\"Casolo,  S.\",\"Martinazzo,  R.\",\"Bonfanti,  M.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casolo-martinazzo-bonfanti-tantardini-quantumdynamicsoftheeleyridealhydrogenformationreactionongraphiteattypicalinterstellarcloudconditions-2009\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH<inf>4</inf>system: A theoretical Investigation\",\"type\":\"article\",\"year\":\"2004\",\"volume\":\"121\",\"id\":\"97c404a0-c43f-368d-bbfd-a88515eb7de4\",\"created\":\"2018-01-15T12:23:05.260Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.843Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"We determined two potential energy surfaces (PES) for the He-CH 4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. © 2004 American Institute of Physics.\",\"bibtype\":\"article\",\"author\":\"Calderoni, G. and Cargnoni, F. and Martinazzo, R. and Raimondi, M.\",\"doi\":\"10.1063/1.1791111\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"17\",\"bibtex\":\"@article{\\n title = {Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH<inf>4</inf>system: A theoretical Investigation},\\n type = {article},\\n year = {2004},\\n volume = {121},\\n id = {97c404a0-c43f-368d-bbfd-a88515eb7de4},\\n created = {2018-01-15T12:23:05.260Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.843Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We determined two potential energy surfaces (PES) for the He-CH 4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. © 2004 American Institute of Physics.},\\n bibtype = {article},\\n author = {Calderoni, G. and Cargnoni, F. and Martinazzo, R. and Raimondi, M.},\\n doi = {10.1063/1.1791111},\\n journal = {Journal of Chemical Physics},\\n number = {17}\\n}\",\"author_short\":[\"Calderoni,  G.\",\"Cargnoni,  F.\",\"Martinazzo,  R.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"calderoni-cargnoni-martinazzo-raimondi-potentialenergysurfaceboundstatesandrotationalinelasticcrosssectionsofthehechinf4infsystematheoreticalinvestigation-2004\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Photoexcitation of LiH<inf>2</inf><sup>+</sup>from selected initial states: A time-dependent model\",\"type\":\"article\",\"year\":\"2002\",\"volume\":\"117\",\"id\":\"c66f5fe2-321a-3ff0-83a8-15d8699f564f\",\"created\":\"2018-01-15T12:23:05.768Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.990Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A quantum time-dependent treatment was employed to model the photoexcitation of LiH 2 + . The study was carried out by monitoring the fragmentation probabilities, the final vibrational distributions of the molecular fragments, and the angular evolution of the wave functions of the complex on the excited electronic surface. The comparison between different initial conditions shed light on the microscopic mechanism of the energy redistribution, with reference to the angular coordinate providing efficient energy channeling during the evolution.\",\"bibtype\":\"article\",\"author\":\"Satta, M. and Bodo, E. and Martinazzo, R. and Gianturco, F.A.\",\"doi\":\"10.1063/1.1482695\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"1\",\"bibtex\":\"@article{\\n title = {Photoexcitation of LiH<inf>2</inf><sup>+</sup>from selected initial states: A time-dependent model},\\n type = {article},\\n year = {2002},\\n volume = {117},\\n id = {c66f5fe2-321a-3ff0-83a8-15d8699f564f},\\n created = {2018-01-15T12:23:05.768Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.990Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A quantum time-dependent treatment was employed to model the photoexcitation of LiH 2 + . The study was carried out by monitoring the fragmentation probabilities, the final vibrational distributions of the molecular fragments, and the angular evolution of the wave functions of the complex on the excited electronic surface. The comparison between different initial conditions shed light on the microscopic mechanism of the energy redistribution, with reference to the angular coordinate providing efficient energy channeling during the evolution.},\\n bibtype = {article},\\n author = {Satta, M. and Bodo, E. and Martinazzo, R. and Gianturco, F.A.},\\n doi = {10.1063/1.1482695},\\n journal = {Journal of Chemical Physics},\\n number = {1}\\n}\",\"author_short\":[\"Satta,  M.\",\"Bodo,  E.\",\"Martinazzo,  R.\",\"Gianturco,  F.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"satta-bodo-martinazzo-gianturco-photoexcitationoflihinf2infsupsupfromselectedinitialstatesatimedependentmodel-2002\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Possible reaction paths in the LiH2 + chemistry: A computational analysis of the interaction forces\",\"type\":\"article\",\"year\":\"2001\",\"volume\":\"271\",\"id\":\"a6846fe4-6eb7-3e00-868f-a83d53d83fb5\",\"created\":\"2018-01-15T12:23:06.232Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.639Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH 2 + energetics is examined by looking at the various possible chemical channels producing LiH, LiH + , H 2 and H 2 + . An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes. © 2001 Elsevier Science B.V. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.\",\"doi\":\"10.1016/S0301-0104(01)00424-4\",\"journal\":\"Chemical Physics\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Possible reaction paths in the LiH2 + chemistry: A computational analysis of the interaction forces},\\n type = {article},\\n year = {2001},\\n volume = {271},\\n id = {a6846fe4-6eb7-3e00-868f-a83d53d83fb5},\\n created = {2018-01-15T12:23:06.232Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.639Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH 2 + energetics is examined by looking at the various possible chemical channels producing LiH, LiH + , H 2 and H 2 + . An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes. © 2001 Elsevier Science B.V. All rights reserved.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\\n doi = {10.1016/S0301-0104(01)00424-4},\\n journal = {Chemical Physics},\\n number = {3}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-raimondi-possiblereactionpathsinthelih2chemistryacomputationalanalysisoftheinteractionforces-2001\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential\",\"type\":\"article\",\"year\":\"2001\",\"volume\":\"15\",\"id\":\"47be5a7a-e501-3e2a-94a5-ff405ef501e2\",\"created\":\"2018-01-15T12:23:06.321Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.638Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.\",\"doi\":\"10.1007/s100530170147\",\"journal\":\"European Physical Journal D\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential},\\n type = {article},\\n year = {2001},\\n volume = {15},\\n id = {47be5a7a-e501-3e2a-94a5-ff405ef501e2},\\n created = {2018-01-15T12:23:06.321Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.638Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\\n doi = {10.1007/s100530170147},\\n journal = {European Physical Journal D},\\n number = {3}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-raimondi-computedorientationalanisotropyandvibrationalcouplingsforthelihhinteractionpotential-2001\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH<inf>2</inf><sup>+</sup>system\",\"type\":\"article\",\"year\":\"2008\",\"volume\":\"10\",\"id\":\"6afdaf0d-8f4a-32e0-b286-8d9be40a40fd\",\"created\":\"2018-01-15T12:23:06.405Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:43.046Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH 2 + system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H 2 and H 2 + formation occurring through LiH + + H and LiH + H + collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH + dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H 2 + → LiH + H + reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. © the Owner Societies.\",\"bibtype\":\"article\",\"author\":\"Pino, I. and Martinazzo, R. and Tantardini, G.F.\",\"doi\":\"10.1039/b805750h\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"36\",\"bibtex\":\"@article{\\n title = {Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH<inf>2</inf><sup>+</sup>system},\\n type = {article},\\n year = {2008},\\n volume = {10},\\n id = {6afdaf0d-8f4a-32e0-b286-8d9be40a40fd},\\n created = {2018-01-15T12:23:06.405Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:43.046Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH 2 + system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H 2 and H 2 + formation occurring through LiH + + H and LiH + H + collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH + dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H 2 + → LiH + H + reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. © the Owner Societies.},\\n bibtype = {article},\\n author = {Pino, I. and Martinazzo, R. and Tantardini, G.F.},\\n doi = {10.1039/b805750h},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {36}\\n}\",\"author_short\":[\"Pino,  I.\",\"Martinazzo,  R.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pino-martinazzo-tantardini-quasiclassicaltrajectorystudyoftheadiabaticreactionsoccurringonthetwolowestlyingelectronicstatesofthelihinf2infsupsupsystem-2008\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: study of the van der Waals complex He-CH<inf>4</inf>\",\"type\":\"article\",\"year\":\"2000\",\"volume\":\"113\",\"id\":\"6caa8aa8-1f5e-3b10-bb2e-a43e0e0530a1\",\"created\":\"2018-01-15T12:23:06.603Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:40.975Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The potential surfaces of the He-CH 4 complex was studied by means of a general molecular orbital-valence bond (MO-VB) ab initio approach. Correlation contributions were determined using a very compact multistructure VB wave function. Further, a scheme for the intermediation generation of two virtual orbitals was devised.\",\"bibtype\":\"article\",\"author\":\"Specchio, R. and Famulari, A. and Martinazzo, R. and Raimondi, M.\",\"doi\":\"10.1063/1.1287274\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"16\",\"bibtex\":\"@article{\\n title = {Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: study of the van der Waals complex He-CH<inf>4</inf>},\\n type = {article},\\n year = {2000},\\n volume = {113},\\n id = {6caa8aa8-1f5e-3b10-bb2e-a43e0e0530a1},\\n created = {2018-01-15T12:23:06.603Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:40.975Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The potential surfaces of the He-CH 4 complex was studied by means of a general molecular orbital-valence bond (MO-VB) ab initio approach. Correlation contributions were determined using a very compact multistructure VB wave function. Further, a scheme for the intermediation generation of two virtual orbitals was devised.},\\n bibtype = {article},\\n author = {Specchio, R. and Famulari, A. and Martinazzo, R. and Raimondi, M.},\\n doi = {10.1063/1.1287274},\\n journal = {Journal of Chemical Physics},\\n number = {16}\\n}\",\"author_short\":[\"Specchio,  R.\",\"Famulari,  A.\",\"Martinazzo,  R.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"specchio-famulari-martinazzo-raimondi-applicationsofavariationalcoupledelectronpairapproachtothecalculationofintermolecularinteractionintheframeworkofthevbtheorystudyofthevanderwaalscomplexhechinf4inf-2000\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system\",\"type\":\"article\",\"year\":\"2007\",\"volume\":\"111\",\"id\":\"8fe8a7e7-819f-3469-9c4c-24e2b5f98406\",\"created\":\"2018-01-15T12:23:07.305Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.828Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ± 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T = 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains. © 2007 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, M. and Martinazzo, R. and Tantardini, G.F. and Ponti, A.\",\"doi\":\"10.1021/jp070616b\",\"journal\":\"Journal of Physical Chemistry C\",\"number\":\"16\",\"bibtex\":\"@article{\\n title = {Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system},\\n type = {article},\\n year = {2007},\\n volume = {111},\\n id = {8fe8a7e7-819f-3469-9c4c-24e2b5f98406},\\n created = {2018-01-15T12:23:07.305Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.828Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ± 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T = 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains. © 2007 American Chemical Society.},\\n bibtype = {article},\\n author = {Bonfanti, M. and Martinazzo, R. and Tantardini, G.F. and Ponti, A.},\\n doi = {10.1021/jp070616b},\\n journal = {Journal of Physical Chemistry C},\\n number = {16}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Martinazzo,  R.\",\"Tantardini,  G.\",\"Ponti,  A.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-martinazzo-tantardini-ponti-physisorptionanddiffusionofhydrogenatomsongraphitefromcorrelatedcalculationsonthehcoronenemodelsystem-2007\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Three-dimensional reactive surfaces for the LiH<inf>2</inf><sup>+</sup>system: An analysis of accurate ab initio results\",\"type\":\"article\",\"year\":\"2003\",\"volume\":\"287\",\"id\":\"68120832-2c30-3e85-beaa-107b8daefc60\",\"created\":\"2018-01-15T12:23:08.318Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.595Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis. © 2002 Elsevier Science B.V. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Bodo, E. and Gianturco, F.A. and Raimondi, M.\",\"doi\":\"10.1016/S0301-0104(02)01021-2\",\"journal\":\"Chemical Physics\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Three-dimensional reactive surfaces for the LiH<inf>2</inf><sup>+</sup>system: An analysis of accurate ab initio results},\\n type = {article},\\n year = {2003},\\n volume = {287},\\n id = {68120832-2c30-3e85-beaa-107b8daefc60},\\n created = {2018-01-15T12:23:08.318Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.595Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis. © 2002 Elsevier Science B.V. All rights reserved.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A. and Raimondi, M.},\\n doi = {10.1016/S0301-0104(02)01021-2},\\n journal = {Chemical Physics},\\n number = {3}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Bodo,  E.\",\"Gianturco,  F.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-bodo-gianturco-raimondi-threedimensionalreactivesurfacesforthelihinf2infsupsupsystemananalysisofaccurateabinitioresults-2003\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system\",\"type\":\"article\",\"year\":\"2000\",\"volume\":\"113\",\"id\":\"0da890a7-c898-311e-81e0-44fe4c7c7ebd\",\"created\":\"2018-01-15T12:23:08.419Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.102Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The rigid rotor surface for the LiH-He interaction was studied numerically. The study showed that the well depth and anisotropy of the new surface differ from the valence bond calculations. The performance of potential energy surfaces to generate quantum observables is examined. The two surfaces show small differences in their short-range repulsive anisotropy. They show larger differences in their well depths. The different behavior of their wells in supporting van der Waals bound states was examined.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Paesani, F. and Raimondi, M.\",\"doi\":\"10.1063/1.1311801\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"24\",\"bibtex\":\"@article{\\n title = {Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system},\\n type = {article},\\n year = {2000},\\n volume = {113},\\n id = {0da890a7-c898-311e-81e0-44fe4c7c7ebd},\\n created = {2018-01-15T12:23:08.419Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.102Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The rigid rotor surface for the LiH-He interaction was studied numerically. The study showed that the well depth and anisotropy of the new surface differ from the valence bond calculations. The performance of potential energy surfaces to generate quantum observables is examined. The two surfaces show small differences in their short-range repulsive anisotropy. They show larger differences in their well depths. The different behavior of their wells in supporting van der Waals bound states was examined.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Paesani, F. and Raimondi, M.},\\n doi = {10.1063/1.1311801},\\n journal = {Journal of Chemical Physics},\\n number = {24}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\",\"Paesani,  F.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-paesani-raimondi-testingvanderwaalsinteractionswithquantumdynamicsrepulsiveanisotropyandwelldepthinthelihhesystem-2000\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A multireference valence bond approach to electronic excited states\",\"type\":\"article\",\"year\":\"2001\",\"volume\":\"115\",\"id\":\"aaea929a-fe6f-3c5a-b8fe-29f187bdefc9\",\"created\":\"2018-01-15T12:23:09.256Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.906Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A multireference valence bond approach based on orthogonality conditions to ground state spin coupled (SC) orbitals was applied for the treatment of electronic excited states. Optimization of excited spin coupled wave functions was used to introduce correlation corrections in the excited state. The optimization was achieved using simple orthogonality constraints on the spin coupled orbitals.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Famulari, A. and Raimondi, M. and Bodo, E. and Gianturco, F.A.\",\"doi\":\"10.1063/1.1388043\",\"journal\":\"Journal of Chemical Physics\",\"number\":\"7\",\"bibtex\":\"@article{\\n title = {A multireference valence bond approach to electronic excited states},\\n type = {article},\\n year = {2001},\\n volume = {115},\\n id = {aaea929a-fe6f-3c5a-b8fe-29f187bdefc9},\\n created = {2018-01-15T12:23:09.256Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.906Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A multireference valence bond approach based on orthogonality conditions to ground state spin coupled (SC) orbitals was applied for the treatment of electronic excited states. Optimization of excited spin coupled wave functions was used to introduce correlation corrections in the excited state. The optimization was achieved using simple orthogonality constraints on the spin coupled orbitals.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Famulari, A. and Raimondi, M. and Bodo, E. and Gianturco, F.A.},\\n doi = {10.1063/1.1388043},\\n journal = {Journal of Chemical Physics},\\n number = {7}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Famulari,  A.\",\"Raimondi,  M.\",\"Bodo,  E.\",\"Gianturco,  F.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-famulari-raimondi-bodo-gianturco-amultireferencevalencebondapproachtoelectronicexcitedstates-2001\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Chemistry at surfaces: From ab initio structures to quantum dynamics\",\"type\":\"article\",\"year\":\"2007\",\"keywords\":\"Adsorption and reaction at surfaces,Dynamical simulations,Dynamics at surfaces,Molecule surface interactions,Supercell DFT calculations\",\"volume\":\"117\",\"id\":\"d2435e81-02bb-35ff-954e-6bd752a63e3d\",\"created\":\"2018-01-15T12:23:09.542Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:43.048Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chemistry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed. © Springer-Verlag 2007.\",\"bibtype\":\"article\",\"author\":\"Lanzani, G. and Martinazzo, R. and Materzanini, G. and Pino, I. and Tantardini, G.F.\",\"doi\":\"10.1007/s00214-006-0201-6\",\"journal\":\"Theoretical Chemistry Accounts\",\"number\":\"5-6\",\"bibtex\":\"@article{\\n title = {Chemistry at surfaces: From ab initio structures to quantum dynamics},\\n type = {article},\\n year = {2007},\\n keywords = {Adsorption and reaction at surfaces,Dynamical simulations,Dynamics at surfaces,Molecule surface interactions,Supercell DFT calculations},\\n volume = {117},\\n id = {d2435e81-02bb-35ff-954e-6bd752a63e3d},\\n created = {2018-01-15T12:23:09.542Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:43.048Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chemistry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed. © Springer-Verlag 2007.},\\n bibtype = {article},\\n author = {Lanzani, G. and Martinazzo, R. and Materzanini, G. and Pino, I. and Tantardini, G.F.},\\n doi = {10.1007/s00214-006-0201-6},\\n journal = {Theoretical Chemistry Accounts},\\n number = {5-6}\\n}\",\"author_short\":[\"Lanzani,  G.\",\"Martinazzo,  R.\",\"Materzanini,  G.\",\"Pino,  I.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"lanzani-martinazzo-materzanini-pino-tantardini-chemistryatsurfacesfromabinitiostructurestoquantumdynamics-2007\",\"role\":\"author\",\"urls\":{},\"keyword\":[\"Adsorption and reaction at surfaces\",\"Dynamical simulations\",\"Dynamics at surfaces\",\"Molecule surface interactions\",\"Supercell DFT calculations\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Recent developments of the SCVB method\",\"type\":\"book\",\"year\":\"2002\",\"source\":\"Theoretical and Computational Chemistry\",\"volume\":\"10\",\"id\":\"2a8b0c5e-5065-3b44-bb72-3775d4a91035\",\"created\":\"2018-01-15T12:23:09.778Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:40.818Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB) form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recent developments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.\",\"bibtype\":\"book\",\"author\":\"Sironi, M. and Raimondi, M. and Martinazzo, R. and Gianturco, F.A. and Cooper, D.L.\",\"bibtex\":\"@book{\\n title = {Recent developments of the SCVB method},\\n type = {book},\\n year = {2002},\\n source = {Theoretical and Computational Chemistry},\\n volume = {10},\\n id = {2a8b0c5e-5065-3b44-bb72-3775d4a91035},\\n created = {2018-01-15T12:23:09.778Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:40.818Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB) form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recent developments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.},\\n bibtype = {book},\\n author = {Sironi, M. and Raimondi, M. and Martinazzo, R. and Gianturco, F.A. and Cooper, D.L.}\\n}\",\"author_short\":[\"Sironi,  M.\",\"Raimondi,  M.\",\"Martinazzo,  R.\",\"Gianturco,  F.\",\"Cooper,  D.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"sironi-raimondi-martinazzo-gianturco-cooper-recentdevelopmentsofthescvbmethod-2002\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Spatial energetics of protonated LiH: Lower-lying potential energy surfaces from valence bond calculations\",\"type\":\"article\",\"year\":\"2000\",\"volume\":\"104\",\"id\":\"54eb0f2e-162f-3e82-90a1-2d97e097cc89\",\"created\":\"2018-01-15T12:23:09.987Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:42.178Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The detailed features of the interaction forces within the LiH 2 + triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH + ) and H + /H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH 2 + ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H + into LiH + + H is unlikely to take place during bimolecular collisions in a low-density medium. © 2000 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Forni, A. and Famulari, A. and Raimondi, M.\",\"doi\":\"10.1021/jp0022510\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"51\",\"bibtex\":\"@article{\\n title = {Spatial energetics of protonated LiH: Lower-lying potential energy surfaces from valence bond calculations},\\n type = {article},\\n year = {2000},\\n volume = {104},\\n id = {54eb0f2e-162f-3e82-90a1-2d97e097cc89},\\n created = {2018-01-15T12:23:09.987Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:42.178Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The detailed features of the interaction forces within the LiH 2 + triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH + ) and H + /H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH 2 + ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H + into LiH + + H is unlikely to take place during bimolecular collisions in a low-density medium. © 2000 American Chemical Society.},\\n bibtype = {article},\\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Forni, A. and Famulari, A. and Raimondi, M.},\\n doi = {10.1021/jp0022510},\\n journal = {Journal of Physical Chemistry A},\\n number = {51}\\n}\",\"author_short\":[\"Bodo,  E.\",\"Gianturco,  F.\",\"Martinazzo,  R.\",\"Forni,  A.\",\"Famulari,  A.\",\"Raimondi,  M.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bodo-gianturco-martinazzo-forni-famulari-raimondi-spatialenergeticsofprotonatedlihlowerlyingpotentialenergysurfacesfromvalencebondcalculations-2000\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A new wide band gap form of hydrogenated graphene\",\"type\":\"book\",\"year\":\"2012\",\"source\":\"Carbon Nanostructures\",\"keywords\":\"Dirac cone,Frenkel exciton,Graphene face,High symmetry point,Perturbation theory calculation\",\"issue\":\"9783642206436\",\"id\":\"9d224285-df57-3ebb-b48f-cc83762fb7f4\",\"created\":\"2018-05-03T23:29:21.059Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.620Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"© 2012, Springer-Verlag Berlin Heidelberg. We propose a new form of partially hydrogenated graphene in which hydrogen atoms lay in para position to each other, forming a honeycomb-shaped superlattice. This arrangement is shown to be favored by progressive preferential sticking events, while its particular lattice symmetry guarantees the presence of a wide band gap. With the help of first principles DFT and many-body calculations we find this structure to be an insulator, similarly to graphane.\",\"bibtype\":\"book\",\"author\":\"Casolo, S. and Tantardini, G.F. and Martinazzo, R.\",\"doi\":\"10.1007/978-3-642-20644-3_5\",\"bibtex\":\"@book{\\n title = {A new wide band gap form of hydrogenated graphene},\\n type = {book},\\n year = {2012},\\n source = {Carbon Nanostructures},\\n keywords = {Dirac cone,Frenkel exciton,Graphene face,High symmetry point,Perturbation theory calculation},\\n issue = {9783642206436},\\n id = {9d224285-df57-3ebb-b48f-cc83762fb7f4},\\n created = {2018-05-03T23:29:21.059Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.620Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {© 2012, Springer-Verlag Berlin Heidelberg. We propose a new form of partially hydrogenated graphene in which hydrogen atoms lay in para position to each other, forming a honeycomb-shaped superlattice. This arrangement is shown to be favored by progressive preferential sticking events, while its particular lattice symmetry guarantees the presence of a wide band gap. With the help of first principles DFT and many-body calculations we find this structure to be an insulator, similarly to graphane.},\\n bibtype = {book},\\n author = {Casolo, S. and Tantardini, G.F. and Martinazzo, R.},\\n doi = {10.1007/978-3-642-20644-3_5}\\n}\",\"author_short\":[\"Casolo,  S.\",\"Tantardini,  G.\",\"Martinazzo,  R.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casolo-tantardini-martinazzo-anewwidebandgapformofhydrogenatedgraphene-2012\",\"role\":\"author\",\"urls\":{},\"keyword\":[\"Dirac cone\",\"Frenkel exciton\",\"Graphene face\",\"High symmetry point\",\"Perturbation theory calculation\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"The effect of atomic-scale defects on graphene electronic structure\",\"type\":\"book\",\"year\":\"2012\",\"source\":\"Carbon Nanostructures\",\"keywords\":\"Atom beam,Bipartite system,Dirac cone,Favoured configuration,Substitutional dopant\",\"issue\":\"9783642206436\",\"id\":\"303c771b-2f7d-3cd8-87db-12b174fed9da\",\"created\":\"2018-05-04T01:57:35.050Z\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T13:55:41.109Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"© 2012, Springer-Verlag Berlin Heidelberg. Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This feature, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we focus on those basic features of atomic-scale defects that can be useful for material design. Starting with isolated p z defects, we analyse the electronic structure of the defective substrate and how it determines the chemical reactivity towards adsorption (chemisorption) of atomic/molecular species. This is shown to produce non-random arrangement of adatoms on the surfaces. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In particular, we show that arranging defects to form honeycomb-shaped superlattices (what we may call “supergraphenes”) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gap region. These possible structures might find important technological applications in the development of graphene-based logic transistors.\",\"bibtype\":\"book\",\"author\":\"Martinazzo, R. and Casolo, S. and Tantardini, G.F.\",\"doi\":\"10.1007/978-3-642-20644-3_16\",\"bibtex\":\"@book{\\n title = {The effect of atomic-scale defects on graphene electronic structure},\\n type = {book},\\n year = {2012},\\n source = {Carbon Nanostructures},\\n keywords = {Atom beam,Bipartite system,Dirac cone,Favoured configuration,Substitutional dopant},\\n issue = {9783642206436},\\n id = {303c771b-2f7d-3cd8-87db-12b174fed9da},\\n created = {2018-05-04T01:57:35.050Z},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T13:55:41.109Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {© 2012, Springer-Verlag Berlin Heidelberg. Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This feature, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we focus on those basic features of atomic-scale defects that can be useful for material design. Starting with isolated p z defects, we analyse the electronic structure of the defective substrate and how it determines the chemical reactivity towards adsorption (chemisorption) of atomic/molecular species. This is shown to produce non-random arrangement of adatoms on the surfaces. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In particular, we show that arranging defects to form honeycomb-shaped superlattices (what we may call “supergraphenes”) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gap region. These possible structures might find important technological applications in the development of graphene-based logic transistors.},\\n bibtype = {book},\\n author = {Martinazzo, R. and Casolo, S. and Tantardini, G.F.},\\n doi = {10.1007/978-3-642-20644-3_16}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Casolo,  S.\",\"Tantardini,  G.\"],\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-casolo-tantardini-theeffectofatomicscaledefectsongrapheneelectronicstructure-2012\",\"role\":\"author\",\"urls\":{},\"keyword\":[\"Atom beam\",\"Bipartite system\",\"Dirac cone\",\"Favoured configuration\",\"Substitutional dopant\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Local-in-Time Error in Variational Quantum Dynamics\",\"type\":\"article\",\"year\":\"2020\",\"pages\":\"150601\",\"volume\":\"124\",\"websites\":\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601\",\"month\":\"4\",\"publisher\":\"American Physical Society\",\"day\":\"17\",\"id\":\"2cac1640-e9a6-3b36-b76a-4673e0d3e2ed\",\"created\":\"2022-06-07T10:34:17.763Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:38:43.220Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The McLachlan \\\"minimum-distance\\\" principle for optimizing approximate solutions of the time-dependent Schrödinger equation is revisited, with a focus on the local-in-time error accompanying the variational solutions. Simple, exact expressions are provided for this error, which are then evaluated in illustrative cases, notably the widely used mean-field approach and the adiabatic quantum molecular dynamics. Based on these findings, we demonstrate the rigorous formulation of an adaptive scheme that resizes on the fly the underlying variational manifold and, hence, optimizes the overall computational cost of a quantum dynamical simulation. Such adaptive schemes are a crucial requirement for devising and applying direct quantum dynamical methods to molecular and condensed-phase problems.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM\",\"journal\":\"Physical Review Letters\",\"number\":\"15\",\"bibtex\":\"@article{\\n title = {Local-in-Time Error in Variational Quantum Dynamics},\\n type = {article},\\n year = {2020},\\n pages = {150601},\\n volume = {124},\\n websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601},\\n month = {4},\\n publisher = {American Physical Society},\\n day = {17},\\n id = {2cac1640-e9a6-3b36-b76a-4673e0d3e2ed},\\n created = {2022-06-07T10:34:17.763Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:38:43.220Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The McLachlan \\\"minimum-distance\\\" principle for optimizing approximate solutions of the time-dependent Schrödinger equation is revisited, with a focus on the local-in-time error accompanying the variational solutions. Simple, exact expressions are provided for this error, which are then evaluated in illustrative cases, notably the widely used mean-field approach and the adiabatic quantum molecular dynamics. Based on these findings, we demonstrate the rigorous formulation of an adaptive scheme that resizes on the fly the underlying variational manifold and, hence, optimizes the overall computational cost of a quantum dynamical simulation. Such adaptive schemes are a crucial requirement for devising and applying direct quantum dynamical methods to molecular and condensed-phase problems.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM},\\n journal = {Physical Review Letters},\\n number = {15}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/74d73f61-d3dc-8acb-0ce7-daa254ed03d6/PhysRevLett124150601.pdf.pdf\",\"Website\":\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge\",\"type\":\"article\",\"year\":\"2020\",\"keywords\":\"Energy eigenstates,Lattice models,Lower bound,Quantum chemistry\",\"pages\":\"16181-16186\",\"volume\":\"117\",\"websites\":\"https://github.com/rocco-martinazzo/LowerBounds.y\",\"month\":\"7\",\"publisher\":\"National Academy of Sciences\",\"day\":\"14\",\"id\":\"e4b74591-5303-3050-bf0c-2a9b5a053022\",\"created\":\"2022-06-07T10:37:08.663Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.306Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276–293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple’s lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple’s result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz’s upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Pollak, Eli\",\"doi\":\"10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF\",\"journal\":\"Proceedings of the National Academy of Sciences of the United States of America\",\"number\":\"28\",\"bibtex\":\"@article{\\n title = {Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge},\\n type = {article},\\n year = {2020},\\n keywords = {Energy eigenstates,Lattice models,Lower bound,Quantum chemistry},\\n pages = {16181-16186},\\n volume = {117},\\n websites = {https://github.com/rocco-martinazzo/LowerBounds.y},\\n month = {7},\\n publisher = {National Academy of Sciences},\\n day = {14},\\n id = {e4b74591-5303-3050-bf0c-2a9b5a053022},\\n created = {2022-06-07T10:37:08.663Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.306Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276–293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple’s lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple’s result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz’s upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Pollak, Eli},\\n doi = {10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF},\\n journal = {Proceedings of the National Academy of Sciences of the United States of America},\\n number = {28}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Pollak,  E.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/70b843b3-6c1d-3013-0a43-b86ce95e254a/full_text.pdf.pdf\",\"Website\":\"https://github.com/rocco-martinazzo/LowerBounds.y\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020\",\"role\":\"author\",\"keyword\":[\"Energy eigenstates\",\"Lattice models\",\"Lower bound\",\"Quantum chemistry\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Self-consistent theory of lower bounds for eigenvalues\",\"type\":\"article\",\"year\":\"2020\",\"pages\":\"244110\",\"volume\":\"152\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/5.0009436\",\"month\":\"6\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"23\",\"id\":\"53849492-2f3f-388f-aaaa-bd1a03f8dfa9\",\"created\":\"2022-06-07T10:37:30.655Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.203Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A rigorous practically applicable theory is presented for obtaining lower bounds to eigenvalues of Hermitian operators, whether the ground state or excited states. Algorithms are presented for comp...\",\"bibtype\":\"article\",\"author\":\"Pollak, Eli and Martinazzo, Rocco\",\"doi\":\"10.1063/5.0009436\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"24\",\"bibtex\":\"@article{\\n title = {Self-consistent theory of lower bounds for eigenvalues},\\n type = {article},\\n year = {2020},\\n pages = {244110},\\n volume = {152},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0009436},\\n month = {6},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {23},\\n id = {53849492-2f3f-388f-aaaa-bd1a03f8dfa9},\\n created = {2022-06-07T10:37:30.655Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.203Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A rigorous practically applicable theory is presented for obtaining lower bounds to eigenvalues of Hermitian operators, whether the ground state or excited states. Algorithms are presented for comp...},\\n bibtype = {article},\\n author = {Pollak, Eli and Martinazzo, Rocco},\\n doi = {10.1063/5.0009436},\\n journal = {The Journal of Chemical Physics},\\n number = {24}\\n}\",\"author_short\":[\"Pollak,  E.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/5.0009436\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials\",\"type\":\"article\",\"year\":\"2020\",\"keywords\":\"AIE,OLEDs,benzodithiophenes,blue emitters,host materials,silanes\",\"pages\":\"2001018\",\"volume\":\"8\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018\",\"month\":\"11\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"1\",\"id\":\"4fe2f3cd-0ffa-3a0d-9ab4-00e7956e4539\",\"created\":\"2022-06-07T10:37:50.646Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.361Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A novel class of benzo[1,2-b:4,3-b′]dithienyl (BDT) silanes 1–3 in which a tetrahedral silicon atom connects two BDT units is developed as high triplet energy 3D-host. The photophysical and electrochemical properties of these structures are investigated, demonstrating that the peculiar features of the constituting BDT units are preserved in the corresponding silanes. All compounds display deep UV absorption (Eg = 4.10–3.52 eV) and fluorescent emission (300–400 nm for 1 and 2, and 350–450 nm for 3). Phosphorescence is observed at low temperature and the respective T1 states set at 2.65, 2.59, and 2.25 eV. Emission efficiency in solution is as high as 0.18 in 3. Compound 1 crystallizes in two monoclinic structures without relevant intra-inter-molecular contacts; both display similar and intriguing aggregation induced emission-like deep blue emission (390–397 nm) with quantum yield up to 13%. A blue and a green emissive organic light emitting diode devices are realized using silane 1 as semiconductive host material. The perfect sensitization of the green Ir(ppy)3 emitter results in a device which nicely compares, in terms of efficiency, with a standard one. The blue FIrpic emitter is instead only partially sensitized on account of the too closed triplets.\",\"bibtype\":\"article\",\"author\":\"Bossi, Alberto and Arnaboldi, Serena and Castellano, Carlo and Martinazzo, Rocco and Cauteruccio, Silvia\",\"doi\":\"10.1002/ADOM.202001018\",\"journal\":\"Advanced Optical Materials\",\"number\":\"22\",\"bibtex\":\"@article{\\n title = {Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials},\\n type = {article},\\n year = {2020},\\n keywords = {AIE,OLEDs,benzodithiophenes,blue emitters,host materials,silanes},\\n pages = {2001018},\\n volume = {8},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018},\\n month = {11},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {1},\\n id = {4fe2f3cd-0ffa-3a0d-9ab4-00e7956e4539},\\n created = {2022-06-07T10:37:50.646Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.361Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A novel class of benzo[1,2-b:4,3-b′]dithienyl (BDT) silanes 1–3 in which a tetrahedral silicon atom connects two BDT units is developed as high triplet energy 3D-host. The photophysical and electrochemical properties of these structures are investigated, demonstrating that the peculiar features of the constituting BDT units are preserved in the corresponding silanes. All compounds display deep UV absorption (Eg = 4.10–3.52 eV) and fluorescent emission (300–400 nm for 1 and 2, and 350–450 nm for 3). Phosphorescence is observed at low temperature and the respective T1 states set at 2.65, 2.59, and 2.25 eV. Emission efficiency in solution is as high as 0.18 in 3. Compound 1 crystallizes in two monoclinic structures without relevant intra-inter-molecular contacts; both display similar and intriguing aggregation induced emission-like deep blue emission (390–397 nm) with quantum yield up to 13%. A blue and a green emissive organic light emitting diode devices are realized using silane 1 as semiconductive host material. The perfect sensitization of the green Ir(ppy)3 emitter results in a device which nicely compares, in terms of efficiency, with a standard one. The blue FIrpic emitter is instead only partially sensitized on account of the too closed triplets.},\\n bibtype = {article},\\n author = {Bossi, Alberto and Arnaboldi, Serena and Castellano, Carlo and Martinazzo, Rocco and Cauteruccio, Silvia},\\n doi = {10.1002/ADOM.202001018},\\n journal = {Advanced Optical Materials},\\n number = {22}\\n}\",\"author_short\":[\"Bossi,  A.\",\"Arnaboldi,  S.\",\"Castellano,  C.\",\"Martinazzo,  R.\",\"Cauteruccio,  S.\"],\"urls\":{\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020\",\"role\":\"author\",\"keyword\":[\"AIE\",\"OLEDs\",\"benzodithiophenes\",\"blue emitters\",\"host materials\",\"silanes\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method\",\"type\":\"article\",\"year\":\"2021\",\"pages\":\"2770-2781\",\"volume\":\"125\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326\",\"month\":\"4\",\"publisher\":\"American Chemical Society\",\"day\":\"8\",\"id\":\"263eaf6f-a963-3ae2-8497-478aa9cf6e42\",\"created\":\"2022-06-07T10:38:18.494Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.719Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the 010 forsterite (Mg2SiO4) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine 010 forsterite surface and with transition-metal cations (Fe2+ and Ni2+) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped 010 forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02-0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.\",\"bibtype\":\"article\",\"author\":\"Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Ten Kate, Inge Loes and Tielens, Alexander G.G.M.\",\"doi\":\"10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"13\",\"bibtex\":\"@article{\\n title = {Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method},\\n type = {article},\\n year = {2021},\\n pages = {2770-2781},\\n volume = {125},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326},\\n month = {4},\\n publisher = {American Chemical Society},\\n day = {8},\\n id = {263eaf6f-a963-3ae2-8497-478aa9cf6e42},\\n created = {2022-06-07T10:38:18.494Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.719Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the 010 forsterite (Mg2SiO4) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine 010 forsterite surface and with transition-metal cations (Fe2+ and Ni2+) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped 010 forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02-0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.},\\n bibtype = {article},\\n author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Ten Kate, Inge Loes and Tielens, Alexander G.G.M.},\\n doi = {10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG},\\n journal = {Journal of Physical Chemistry A},\\n number = {13}\\n}\",\"author_short\":[\"Campisi,  D.\",\"Lamberts,  T.\",\"Dzade,  N., Y.\",\"Martinazzo,  R.\",\"Ten Kate,  I., L.\",\"Tielens,  A., G.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/11934670-e975-8ae5-74d3-06d0698eac0e/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Lower Bounds for Coulombic Systems\",\"type\":\"article\",\"year\":\"2021\",\"pages\":\"1535-1547\",\"volume\":\"17\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301\",\"month\":\"3\",\"publisher\":\"American Chemical Society\",\"day\":\"9\",\"id\":\"05262d9a-6fde-3c40-a9c9-607a935ad130\",\"created\":\"2022-06-07T10:39:10.317Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.140Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"As of the writing of this paper, lower bounds are not a staple of quantum chemistry computations and for good reason. All previous attempts at applying lower bound theory to Coulombic systems led to lower bounds whose quality was inferior to the Ritz upper bounds so that their added value was minimal. Even our recent improvements upon Temple's lower bound theory were limited to Lanczos basis sets and these are not available to atoms and molecules due to the Coulomb singularity. In the present paper, we overcome these problems by deriving a rather simple eigenvalue equation whose roots, under appropriate conditions, give lower bounds which are competitive with the Ritz upper bounds. The input for the theory is the Ritz eigenvalues and their variances; there is no need to compute the full matrix of the squared Hamiltonian. Along the way, we present a Cauchy-Schwartz inequality which underlies many aspects of lower bound theory. We also show that within the matrix Hamiltonian theory used here, the methods of Lehmann and our recent self-consistent lower bound theory (J. Chem. Phys. 2020, 115, 244110) are identical. Examples include implementation to the hydrogen and helium atoms.\",\"bibtype\":\"article\",\"author\":\"Pollak, Eli and Martinazzo, Rocco\",\"doi\":\"10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF\",\"journal\":\"Journal of Chemical Theory and Computation\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Lower Bounds for Coulombic Systems},\\n type = {article},\\n year = {2021},\\n pages = {1535-1547},\\n volume = {17},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301},\\n month = {3},\\n publisher = {American Chemical Society},\\n day = {9},\\n id = {05262d9a-6fde-3c40-a9c9-607a935ad130},\\n created = {2022-06-07T10:39:10.317Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.140Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {As of the writing of this paper, lower bounds are not a staple of quantum chemistry computations and for good reason. All previous attempts at applying lower bound theory to Coulombic systems led to lower bounds whose quality was inferior to the Ritz upper bounds so that their added value was minimal. Even our recent improvements upon Temple's lower bound theory were limited to Lanczos basis sets and these are not available to atoms and molecules due to the Coulomb singularity. In the present paper, we overcome these problems by deriving a rather simple eigenvalue equation whose roots, under appropriate conditions, give lower bounds which are competitive with the Ritz upper bounds. The input for the theory is the Ritz eigenvalues and their variances; there is no need to compute the full matrix of the squared Hamiltonian. Along the way, we present a Cauchy-Schwartz inequality which underlies many aspects of lower bound theory. We also show that within the matrix Hamiltonian theory used here, the methods of Lehmann and our recent self-consistent lower bound theory (J. Chem. Phys. 2020, 115, 244110) are identical. Examples include implementation to the hydrogen and helium atoms.},\\n bibtype = {article},\\n author = {Pollak, Eli and Martinazzo, Rocco},\\n doi = {10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF},\\n journal = {Journal of Chemical Theory and Computation},\\n number = {3}\\n}\",\"author_short\":[\"Pollak,  E.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/674a5801-1a2d-c37f-3e39-4e83f3aef966/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pollak-martinazzo-lowerboundsforcoulombicsystems-2021\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Comment on \\\"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions\\\" [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)]\",\"type\":\"article\",\"year\":\"2021\",\"pages\":\"234114\",\"volume\":\"153\",\"websites\":\"https://arxiv.org/abs/2102.12117v1\",\"month\":\"2\",\"day\":\"24\",\"id\":\"4c80d3a1-e0ec-3684-8418-8ad712f95dc9\",\"created\":\"2022-06-07T10:39:36.278Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.262Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The purpose of the present Comment is to point out the connection between an\\napproach to spawning and regularization that was recently introduced by D.\\nMendive-Tapia and H.-D. Meyer [J. Chem. Phys. 153, 234114 (2020)] in the\\ncontext of the Multiconfiguration Time-Dependent Hartree (MCTDH) method, and\\nearlier work where adaptive variational quantum propagation based on the\\nLocal-in-Time Error (LITE) was introduced [R. Martinazzo and I. Burghardt,\\nPhys. Rev. Lett. 124, 150601 (2020); arXiv:1907.00841 [quant-ph] (2019)].\\nFurthermore, we show that the LITE represents a gauge-invariant distance which\\nprovides a natural, physically sound tool for adaptive quantum dynamics.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.48550/arxiv.2102.12117\",\"journal\":\"J. Chem. Phys\",\"bibtex\":\"@article{\\n title = {Comment on \\\"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions\\\" [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)]},\\n type = {article},\\n year = {2021},\\n pages = {234114},\\n volume = {153},\\n websites = {https://arxiv.org/abs/2102.12117v1},\\n month = {2},\\n day = {24},\\n id = {4c80d3a1-e0ec-3684-8418-8ad712f95dc9},\\n created = {2022-06-07T10:39:36.278Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.262Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The purpose of the present Comment is to point out the connection between an\\napproach to spawning and regularization that was recently introduced by D.\\nMendive-Tapia and H.-D. Meyer [J. Chem. Phys. 153, 234114 (2020)] in the\\ncontext of the Multiconfiguration Time-Dependent Hartree (MCTDH) method, and\\nearlier work where adaptive variational quantum propagation based on the\\nLocal-in-Time Error (LITE) was introduced [R. Martinazzo and I. Burghardt,\\nPhys. Rev. Lett. 124, 150601 (2020); arXiv:1907.00841 [quant-ph] (2019)].\\nFurthermore, we show that the LITE represents a gauge-invariant distance which\\nprovides a natural, physically sound tool for adaptive quantum dynamics.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.48550/arxiv.2102.12117},\\n journal = {J. Chem. Phys}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ca49b68-882d-d9ff-29cc-aa0fb0ef10d6/full_text.pdf.pdf\",\"Website\":\"https://arxiv.org/abs/2102.12117v1\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann's Method for Low-lying Eigenvalues\",\"type\":\"article\",\"year\":\"2021\",\"keywords\":\"Ritz eigenvalues,Self-Consistent Lower Bound Theory (SCLBT),energy levels\",\"websites\":\"https://doi.org/10.21203/rs.3.rs-492850/v1\",\"id\":\"7f64dae5-5474-336e-921f-dde83067c9e2\",\"created\":\"2022-06-07T10:39:52.406Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.131Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds.\",\"bibtype\":\"article\",\"author\":\"Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco\",\"doi\":\"10.21203/rs.3.rs-492850/v1\",\"bibtex\":\"@article{\\n title = {Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann's Method for Low-lying Eigenvalues},\\n type = {article},\\n year = {2021},\\n keywords = {Ritz eigenvalues,Self-Consistent Lower Bound Theory (SCLBT),energy levels},\\n websites = {https://doi.org/10.21203/rs.3.rs-492850/v1},\\n id = {7f64dae5-5474-336e-921f-dde83067c9e2},\\n created = {2022-06-07T10:39:52.406Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.131Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds.},\\n bibtype = {article},\\n author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},\\n doi = {10.21203/rs.3.rs-492850/v1}\\n}\",\"author_short\":[\"Ronto,  M.\",\"Pollak,  E.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://doi.org/10.21203/rs.3.rs-492850/v1\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\",\"role\":\"author\",\"keyword\":[\"Ritz eigenvalues\",\"Self-Consistent Lower Bound Theory (SCLBT)\",\"energy levels\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"The Different Story of π Bonds\",\"type\":\"article\",\"year\":\"2021\",\"keywords\":\"DFT,Hubbard,bending,multiple bonding,trans,π distortivity\",\"pages\":\"3805\",\"volume\":\"26\",\"websites\":\"https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805\",\"month\":\"6\",\"publisher\":\"Multidisciplinary Digital Publishing Institute\",\"day\":\"22\",\"id\":\"6b809bb3-76db-399d-9608-b3ca46a11dd5\",\"created\":\"2022-06-07T10:40:25.179Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.283Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.\",\"bibtype\":\"article\",\"author\":\"Cappelletti, Marco and Leccese, Mirko and Cococcioni, Matteo and Proserpio, Davide M. and Martinazzo, Rocco\",\"doi\":\"10.3390/MOLECULES26133805\",\"journal\":\"Molecules 2021, Vol. 26, Page 3805\",\"number\":\"13\",\"bibtex\":\"@article{\\n title = {The Different Story of π Bonds},\\n type = {article},\\n year = {2021},\\n keywords = {DFT,Hubbard,bending,multiple bonding,trans,π distortivity},\\n pages = {3805},\\n volume = {26},\\n websites = {https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805},\\n month = {6},\\n publisher = {Multidisciplinary Digital Publishing Institute},\\n day = {22},\\n id = {6b809bb3-76db-399d-9608-b3ca46a11dd5},\\n created = {2022-06-07T10:40:25.179Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.283Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.},\\n bibtype = {article},\\n author = {Cappelletti, Marco and Leccese, Mirko and Cococcioni, Matteo and Proserpio, Davide M. and Martinazzo, Rocco},\\n doi = {10.3390/MOLECULES26133805},\\n journal = {Molecules 2021, Vol. 26, Page 3805},\\n number = {13}\\n}\",\"author_short\":[\"Cappelletti,  M.\",\"Leccese,  M.\",\"Cococcioni,  M.\",\"Proserpio,  D., M.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021\",\"role\":\"author\",\"keyword\":[\"DFT\",\"Hubbard\",\"bending\",\"multiple bonding\",\"trans\",\"π distortivity\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum Dynamics with Electronic Friction\",\"type\":\"article\",\"year\":\"2021\",\"pages\":\"206002\",\"volume\":\"128\",\"websites\":\"http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002\",\"month\":\"8\",\"day\":\"5\",\"id\":\"1291ec58-c5a7-3ee2-aa7e-06c3aef23330\",\"created\":\"2022-06-07T10:40:39.503Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.369Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei are treated quantally. The ensuing equation of motion for the nuclear wavefunction is a non-linear Schr\\\\\\\"odinger equation including a friction term. The resulting friction kernel agrees with a previously derived mixed quantum-classical result by Dou, Miao \\\\& Subotnik (\\\\emphPhys. Rev. Lett. \\\\textbf119, 046001 (2017)), except for a \\\\emphpseudo-magnetic contribution in the latter that is here removed. More specifically, it is shown that the electron dynamics generally washes out the\\\\emph gauge fields appearing in the adiabatic dynamics. However, at T=0 K, the \\\\emphpseudo-magnetic force is fully re-established in the typical situation where the electrons respond rapidy on the slow time-scale of the nuclear dynamics (Markov limit). Hence, we predict Berry's phase effects to be observable also in the presence of electronic friction, and non-trivial geometric phases should be attainable for molecules on metallic magnetic surfaces.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1103/PhysRevLett.128.206002\",\"journal\":\"Physical Review Letters\",\"number\":\"20\",\"bibtex\":\"@article{\\n title = {Quantum Dynamics with Electronic Friction},\\n type = {article},\\n year = {2021},\\n pages = {206002},\\n volume = {128},\\n websites = {http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002},\\n month = {8},\\n day = {5},\\n id = {1291ec58-c5a7-3ee2-aa7e-06c3aef23330},\\n created = {2022-06-07T10:40:39.503Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.369Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei are treated quantally. The ensuing equation of motion for the nuclear wavefunction is a non-linear Schr\\\\\\\"odinger equation including a friction term. The resulting friction kernel agrees with a previously derived mixed quantum-classical result by Dou, Miao \\\\& Subotnik (\\\\emphPhys. Rev. Lett. \\\\textbf119, 046001 (2017)), except for a \\\\emphpseudo-magnetic contribution in the latter that is here removed. More specifically, it is shown that the electron dynamics generally washes out the\\\\emph gauge fields appearing in the adiabatic dynamics. However, at T=0 K, the \\\\emphpseudo-magnetic force is fully re-established in the typical situation where the electrons respond rapidy on the slow time-scale of the nuclear dynamics (Markov limit). Hence, we predict Berry's phase effects to be observable also in the presence of electronic friction, and non-trivial geometric phases should be attainable for molecules on metallic magnetic surfaces.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1103/PhysRevLett.128.206002},\\n journal = {Physical Review Letters},\\n number = {20}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues\",\"type\":\"article\",\"year\":\"2021\",\"keywords\":\"Applied mathematics,Chemical physics,Quantum chemistry\",\"pages\":\"1-14\",\"volume\":\"11\",\"websites\":\"https://www.nature.com/articles/s41598-021-02473-y\",\"month\":\"12\",\"publisher\":\"Nature Publishing Group\",\"day\":\"6\",\"id\":\"6346d0d3-d7cf-36bd-8c66-a794edc2c3ab\",\"created\":\"2022-06-07T10:41:06.652Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.147Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds. Lehmann presented a method that in principle optimizes Temple’s lower bounds with significantly improved results. We have recently formulated a Self-Consistent Lower Bound Theory (SCLBT), which improves upon Temple’s results. In this paper, we further improve the SCLBT and compare its quality with Lehmann’s theory. The Lánczos algorithm for constructing the Hamiltonian matrix simplifies Lehmann’s theory and is essential for the SCLBT method. Using two lattice Hamiltonians, we compared the improved SCLBT (iSCLBT) with its previous implementation as well as with Lehmann’s lower bound theory. The novel iSCLBT exhibits a significant improvement over the previous version. Both Lehmann’s theory and the SCLBT variants provide significantly better lower bounds than those obtained from Weinstein’s and Temple’s methods. Compared to each other, the Lehmann and iSCLBT theories exhibit similar performance in terms of the quality and convergence of the lower bounds. By increasing the number of states included in the calculations, the lower bounds are tighter and their quality becomes comparable with that of the Ritz upper bounds. Both methods are suitable for providing lower bounds for low-lying excited states as well. Compared to Lehmann’s theory, one of the advantages of the iSCLBT method is that it does not necessarily require the Weinstein lower bound for its initial input, but Ritz eigenvalue estimates can also be used. Especially owing to this property the iSCLBT method sometimes exhibits improved convergence compared to that of Lehmann’s lower bounds\",\"bibtype\":\"article\",\"author\":\"Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco\",\"doi\":\"10.1038/s41598-021-02473-y\",\"journal\":\"Scientific Reports 2021 11:1\",\"number\":\"1\",\"bibtex\":\"@article{\\n title = {Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues},\\n type = {article},\\n year = {2021},\\n keywords = {Applied mathematics,Chemical physics,Quantum chemistry},\\n pages = {1-14},\\n volume = {11},\\n websites = {https://www.nature.com/articles/s41598-021-02473-y},\\n month = {12},\\n publisher = {Nature Publishing Group},\\n day = {6},\\n id = {6346d0d3-d7cf-36bd-8c66-a794edc2c3ab},\\n created = {2022-06-07T10:41:06.652Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.147Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds. Lehmann presented a method that in principle optimizes Temple’s lower bounds with significantly improved results. We have recently formulated a Self-Consistent Lower Bound Theory (SCLBT), which improves upon Temple’s results. In this paper, we further improve the SCLBT and compare its quality with Lehmann’s theory. The Lánczos algorithm for constructing the Hamiltonian matrix simplifies Lehmann’s theory and is essential for the SCLBT method. Using two lattice Hamiltonians, we compared the improved SCLBT (iSCLBT) with its previous implementation as well as with Lehmann’s lower bound theory. The novel iSCLBT exhibits a significant improvement over the previous version. Both Lehmann’s theory and the SCLBT variants provide significantly better lower bounds than those obtained from Weinstein’s and Temple’s methods. Compared to each other, the Lehmann and iSCLBT theories exhibit similar performance in terms of the quality and convergence of the lower bounds. By increasing the number of states included in the calculations, the lower bounds are tighter and their quality becomes comparable with that of the Ritz upper bounds. Both methods are suitable for providing lower bounds for low-lying excited states as well. Compared to Lehmann’s theory, one of the advantages of the iSCLBT method is that it does not necessarily require the Weinstein lower bound for its initial input, but Ritz eigenvalue estimates can also be used. Especially owing to this property the iSCLBT method sometimes exhibits improved convergence compared to that of Lehmann’s lower bounds},\\n bibtype = {article},\\n author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},\\n doi = {10.1038/s41598-021-02473-y},\\n journal = {Scientific Reports 2021 11:1},\\n number = {1}\\n}\",\"author_short\":[\"Ronto,  M.\",\"Pollak,  E.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/4dbeb870-62d6-512d-4a8d-ab7c5b5f76ca/full_text.pdf.pdf\",\"Website\":\"https://www.nature.com/articles/s41598-021-02473-y\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\",\"role\":\"author\",\"keyword\":[\"Applied mathematics\",\"Chemical physics\",\"Quantum chemistry\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Lower Bounds for Nonrelativistic Atomic Energies\",\"type\":\"article\",\"year\":\"2021\",\"keywords\":\"Cauchy−Schwartz inequality,atomic energies,explicitly correlated Gaussians,lower bounds,two- and three-electron atoms\",\"pages\":\"23-37\",\"volume\":\"2\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018\",\"month\":\"1\",\"publisher\":\"American Chemical Society\",\"day\":\"26\",\"id\":\"fabb104c-566f-3e72-addd-fc3ceb3b8f95\",\"created\":\"2022-06-07T10:41:58.928Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.033Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation...\",\"bibtype\":\"article\",\"author\":\"Ireland, Robbie T. and Jeszenszki, Peter and Mátyus, Edit and Martinazzo, Rocco and Ronto, Miklos and Pollak, Eli\",\"doi\":\"10.1021/ACSPHYSCHEMAU.1C00018\",\"journal\":\"ACS Physical Chemistry Au\",\"number\":\"1\",\"bibtex\":\"@article{\\n title = {Lower Bounds for Nonrelativistic Atomic Energies},\\n type = {article},\\n year = {2021},\\n keywords = {Cauchy−Schwartz inequality,atomic energies,explicitly correlated Gaussians,lower bounds,two- and three-electron atoms},\\n pages = {23-37},\\n volume = {2},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018},\\n month = {1},\\n publisher = {American Chemical Society},\\n day = {26},\\n id = {fabb104c-566f-3e72-addd-fc3ceb3b8f95},\\n created = {2022-06-07T10:41:58.928Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.033Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation...},\\n bibtype = {article},\\n author = {Ireland, Robbie T. and Jeszenszki, Peter and Mátyus, Edit and Martinazzo, Rocco and Ronto, Miklos and Pollak, Eli},\\n doi = {10.1021/ACSPHYSCHEMAU.1C00018},\\n journal = {ACS Physical Chemistry Au},\\n number = {1}\\n}\",\"author_short\":[\"Ireland,  R., T.\",\"Jeszenszki,  P.\",\"Mátyus,  E.\",\"Martinazzo,  R.\",\"Ronto,  M.\",\"Pollak,  E.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/78253b4c-c61e-9f93-790f-1c4cf62fbe46/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021\",\"role\":\"author\",\"keyword\":[\"Cauchy−Schwartz inequality\",\"atomic energies\",\"explicitly correlated Gaussians\",\"lower bounds\",\"two- and three-electron atoms\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers\",\"type\":\"article\",\"year\":\"2022\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h\",\"publisher\":\"The Royal Society of Chemistry\",\"id\":\"90dc6301-d34e-368c-98a9-6e7a04e0fef4\",\"created\":\"2022-06-07T10:42:23.595Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.182Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Two-dimensional electronic spectroscopy (2DES) signals for homo-oligomer J-aggregates are computed, with a focus on the role of structural change induced by low-frequency torsional modes along with quasi-stationary trapping effects induced by high-frequency polaronic modes. To this end, a model system is derived from an ab initio parametrized site-based Hamiltonian for oligothiophenes [Binder et al., Phys. Rev. Lett., 2018, 120, 227401]. To obtain a compact representation, we introduce a collective lattice mode whose vibronic coupling depends nonlinearly on the exciton density. As a result, an N-site model with a single polaronic mode and a single torsional mode is obtained. Further, a quantum-classical treatment is employed where the torsional mode is treated within a mean-field Ehrenfest-Langevin approximation. 2DES spectra are computed using the Equation-of-Motion Phase-Matching Approach (EOM-PMA) within a wavefunction description. It is seen that the spectra combine vibronic fine structure due to the polaronic mode and a dynamic Stokes shift due to torsional relaxation. The signatures of coherent effects and adiabatic evolution in the 2DES spectra are discussed.\",\"bibtype\":\"article\",\"author\":\"Brey, Dominik and Binder, Robert and Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1039/D2FD00014H\",\"journal\":\"Faraday Discussions\",\"bibtex\":\"@article{\\n title = {Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers},\\n type = {article},\\n year = {2022},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h},\\n publisher = {The Royal Society of Chemistry},\\n id = {90dc6301-d34e-368c-98a9-6e7a04e0fef4},\\n created = {2022-06-07T10:42:23.595Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.182Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Two-dimensional electronic spectroscopy (2DES) signals for homo-oligomer J-aggregates are computed, with a focus on the role of structural change induced by low-frequency torsional modes along with quasi-stationary trapping effects induced by high-frequency polaronic modes. To this end, a model system is derived from an ab initio parametrized site-based Hamiltonian for oligothiophenes [Binder et al., Phys. Rev. Lett., 2018, 120, 227401]. To obtain a compact representation, we introduce a collective lattice mode whose vibronic coupling depends nonlinearly on the exciton density. As a result, an N-site model with a single polaronic mode and a single torsional mode is obtained. Further, a quantum-classical treatment is employed where the torsional mode is treated within a mean-field Ehrenfest-Langevin approximation. 2DES spectra are computed using the Equation-of-Motion Phase-Matching Approach (EOM-PMA) within a wavefunction description. It is seen that the spectra combine vibronic fine structure due to the polaronic mode and a dynamic Stokes shift due to torsional relaxation. The signatures of coherent effects and adiabatic evolution in the 2DES spectra are discussed.},\\n bibtype = {article},\\n author = {Brey, Dominik and Binder, Robert and Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1039/D2FD00014H},\\n journal = {Faraday Discussions}\\n}\",\"author_short\":[\"Brey,  D.\",\"Binder,  R.\",\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks\",\"type\":\"article\",\"year\":\"2022\",\"pages\":\"111542\",\"volume\":\"560\",\"websites\":\"https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970\",\"month\":\"8\",\"publisher\":\"North-Holland\",\"day\":\"1\",\"id\":\"87678402-5f05-3260-bab2-a60df1d79c04\",\"created\":\"2022-06-07T10:42:50.238Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.026Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Błasiak, Bartosz and Brey, Dominik and Koch, Werner and Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1016/J.CHEMPHYS.2022.111542\",\"journal\":\"Chemical Physics\",\"bibtex\":\"@article{\\n title = {Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks},\\n type = {article},\\n year = {2022},\\n pages = {111542},\\n volume = {560},\\n websites = {https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970},\\n month = {8},\\n publisher = {North-Holland},\\n day = {1},\\n id = {87678402-5f05-3260-bab2-a60df1d79c04},\\n created = {2022-06-07T10:42:50.238Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.026Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Błasiak, Bartosz and Brey, Dominik and Koch, Werner and Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1016/J.CHEMPHYS.2022.111542},\\n journal = {Chemical Physics}\\n}\",\"author_short\":[\"Błasiak,  B.\",\"Brey,  D.\",\"Koch,  W.\",\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory\",\"type\":\"article\",\"year\":\"2022\",\"pages\":\"194106\",\"volume\":\"156\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/5.0088399\",\"month\":\"5\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"16\",\"id\":\"40d48538-50e3-3071-ab5d-51f627a35142\",\"created\":\"2022-06-07T10:43:13.622Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.136Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a...\",\"bibtype\":\"article\",\"author\":\"Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.\",\"doi\":\"10.1063/5.0088399\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"19\",\"bibtex\":\"@article{\\n title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory},\\n type = {article},\\n year = {2022},\\n pages = {194106},\\n volume = {156},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088399},\\n month = {5},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {16},\\n id = {40d48538-50e3-3071-ab5d-51f627a35142},\\n created = {2022-06-07T10:43:13.622Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.136Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a...},\\n bibtype = {article},\\n author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},\\n doi = {10.1063/5.0088399},\\n journal = {The Journal of Chemical Physics},\\n number = {19}\\n}\",\"author_short\":[\"Litman,  Y.\",\"Pós,  E., S.\",\"Box,  C., L.\",\"Martinazzo,  R.\",\"Maurer,  R., J.\",\"Rossi,  M.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7a007933-1c9e-fb73-268c-7ff553f07516/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/5.0088399\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications\",\"type\":\"article\",\"year\":\"2022\",\"pages\":\"194107\",\"volume\":\"156\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/5.0088400\",\"month\":\"5\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"17\",\"id\":\"a56128b4-a66a-32b4-bd77-64da6d291451\",\"created\":\"2022-06-07T10:43:35.985Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.013Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio elec...\",\"bibtype\":\"article\",\"author\":\"Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.\",\"doi\":\"10.1063/5.0088400\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"19\",\"bibtex\":\"@article{\\n title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications},\\n type = {article},\\n year = {2022},\\n pages = {194107},\\n volume = {156},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088400},\\n month = {5},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {17},\\n id = {a56128b4-a66a-32b4-bd77-64da6d291451},\\n created = {2022-06-07T10:43:35.985Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.013Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio elec...},\\n bibtype = {article},\\n author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},\\n doi = {10.1063/5.0088400},\\n journal = {The Journal of Chemical Physics},\\n number = {19}\\n}\",\"author_short\":[\"Litman,  Y.\",\"Pós,  E., S.\",\"Box,  C., L.\",\"Martinazzo,  R.\",\"Maurer,  R., J.\",\"Rossi,  M.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5d5df8d6-6acf-20b7-697a-953a3180a522/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/5.0088400\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum algorithms for grid-based variational time evolution\",\"type\":\"article\",\"year\":\"2022\",\"websites\":\"https://arxiv.org/abs/2203.02521v1\",\"month\":\"3\",\"day\":\"4\",\"id\":\"327c158d-698e-3722-91a6-debb0a593fbd\",\"created\":\"2022-06-07T10:44:32.918Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.016Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The simulation of quantum dynamics calls for quantum algorithms working in\\nfirst quantized grid encodings. Here, we propose a variational quantum\\nalgorithm for performing quantum dynamics in first quantization. In addition to\\nthe usual reduction in circuit depth conferred by variational approaches, this\\nalgorithm also enjoys several advantages compared to previously proposed ones.\\nFor instance, variational approaches suffer from the need for a large number of\\nmeasurements. However, the grid encoding of first quantized Hamiltonians only\\nrequires measuring in position and momentum bases, irrespective of the system\\nsize. Their combination with variational approaches is therefore particularly\\nattractive. Moreover, heuristic variational forms can be employed to overcome\\nthe limitation of the hard decomposition of Trotterized first quantized\\nHamiltonians into quantum gates. We apply this quantum algorithm to the\\ndynamics of several systems in one and two dimensions. Our simulations exhibit\\nthe previously observed numerical instabilities of variational time propagation\\napproaches. We show how they can be significantly attenuated through subspace\\ndiagonalization at a cost of an additional $\\\\mathcalO(MN^2)$ 2-qubit gates\\nwhere $M$ is the number of dimensions and $N^M$ is the total number of grid\\npoints.\",\"bibtype\":\"article\",\"author\":\"Ollitrault, Pauline J and Jandura, Sven and Miessen, Alexander and Burghardt, Irene and Martinazzo, Rocco and Tacchino, Francesco and Tavernelli, Ivano\",\"doi\":\"10.48550/arxiv.2203.02521\",\"bibtex\":\"@article{\\n title = {Quantum algorithms for grid-based variational time evolution},\\n type = {article},\\n year = {2022},\\n websites = {https://arxiv.org/abs/2203.02521v1},\\n month = {3},\\n day = {4},\\n id = {327c158d-698e-3722-91a6-debb0a593fbd},\\n created = {2022-06-07T10:44:32.918Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.016Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The simulation of quantum dynamics calls for quantum algorithms working in\\nfirst quantized grid encodings. Here, we propose a variational quantum\\nalgorithm for performing quantum dynamics in first quantization. In addition to\\nthe usual reduction in circuit depth conferred by variational approaches, this\\nalgorithm also enjoys several advantages compared to previously proposed ones.\\nFor instance, variational approaches suffer from the need for a large number of\\nmeasurements. However, the grid encoding of first quantized Hamiltonians only\\nrequires measuring in position and momentum bases, irrespective of the system\\nsize. Their combination with variational approaches is therefore particularly\\nattractive. Moreover, heuristic variational forms can be employed to overcome\\nthe limitation of the hard decomposition of Trotterized first quantized\\nHamiltonians into quantum gates. We apply this quantum algorithm to the\\ndynamics of several systems in one and two dimensions. Our simulations exhibit\\nthe previously observed numerical instabilities of variational time propagation\\napproaches. We show how they can be significantly attenuated through subspace\\ndiagonalization at a cost of an additional $\\\\mathcalO(MN^2)$ 2-qubit gates\\nwhere $M$ is the number of dimensions and $N^M$ is the total number of grid\\npoints.},\\n bibtype = {article},\\n author = {Ollitrault, Pauline J and Jandura, Sven and Miessen, Alexander and Burghardt, Irene and Martinazzo, Rocco and Tacchino, Francesco and Tavernelli, Ivano},\\n doi = {10.48550/arxiv.2203.02521}\\n}\",\"author_short\":[\"Ollitrault,  P., J.\",\"Jandura,  S.\",\"Miessen,  A.\",\"Burghardt,  I.\",\"Martinazzo,  R.\",\"Tacchino,  F.\",\"Tavernelli,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/18163232-d94f-5e97-172b-fb84351145ae/full_text.pdf.pdf\",\"Website\":\"https://arxiv.org/abs/2203.02521v1\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum Dynamics with Electronic Friction\",\"type\":\"article\",\"year\":\"2022\",\"pages\":\"206002\",\"volume\":\"128\",\"websites\":\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002\",\"month\":\"5\",\"publisher\":\"American Physical Society\",\"day\":\"20\",\"id\":\"5b3a13b1-6376-3e54-b642-a9f8c0874d98\",\"created\":\"2022-06-07T10:44:56.614Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.040Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1103/PhysRevLett.128.206002\",\"journal\":\"Physical Review Letters\",\"number\":\"20\",\"bibtex\":\"@article{\\n title = {Quantum Dynamics with Electronic Friction},\\n type = {article},\\n year = {2022},\\n pages = {206002},\\n volume = {128},\\n websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002},\\n month = {5},\\n publisher = {American Physical Society},\\n day = {20},\\n id = {5b3a13b1-6376-3e54-b642-a9f8c0874d98},\\n created = {2022-06-07T10:44:56.614Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.040Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1103/PhysRevLett.128.206002},\\n journal = {Physical Review Letters},\\n number = {20}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum theory of electronic friction\",\"type\":\"article\",\"year\":\"2022\",\"pages\":\"052215\",\"volume\":\"105\",\"websites\":\"https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215\",\"month\":\"5\",\"publisher\":\"American Physical Society\",\"day\":\"20\",\"id\":\"a5e761d1-4cfd-3ff8-849a-85b0b9ae969e\",\"created\":\"2022-06-07T10:45:07.230Z\",\"accessed\":\"2022-06-07\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-07T10:49:16.028Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1103/PhysRevA.105.052215\",\"journal\":\"Physical Review A\",\"number\":\"5\",\"bibtex\":\"@article{\\n title = {Quantum theory of electronic friction},\\n type = {article},\\n year = {2022},\\n pages = {052215},\\n volume = {105},\\n websites = {https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215},\\n month = {5},\\n publisher = {American Physical Society},\\n day = {20},\\n id = {a5e761d1-4cfd-3ff8-849a-85b0b9ae969e},\\n created = {2022-06-07T10:45:07.230Z},\\n accessed = {2022-06-07},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-07T10:49:16.028Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1103/PhysRevA.105.052215},\\n journal = {Physical Review A},\\n number = {5}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-burghardt-quantumtheoryofelectronicfriction-2022\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Superhydrogenation of pentacene: the reactivity of zigzag-edges\",\"type\":\"article\",\"year\":\"2020\",\"pages\":\"1557-1565\",\"volume\":\"22\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e\",\"month\":\"1\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"22\",\"id\":\"679e1d94-e76a-3364-a6ea-9f060289969e\",\"created\":\"2022-06-07T13:52:43.117Z\",\"accessed\":\"2022-06-07\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:19:54.186Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.\",\"bibtype\":\"article\",\"author\":\"Campisi, Dario and Simonsen, Frederik Doktor S. and Thrower, John D. and Jaganathan, Rijutha and Hornekær, Liv and Martinazzo, Rocco and Tielens, Alexander G.G.M.\",\"doi\":\"10.1039/C9CP05440E\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Superhydrogenation of pentacene: the reactivity of zigzag-edges},\\n type = {article},\\n year = {2020},\\n pages = {1557-1565},\\n volume = {22},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e},\\n month = {1},\\n publisher = {The Royal Society of Chemistry},\\n day = {22},\\n id = {679e1d94-e76a-3364-a6ea-9f060289969e},\\n created = {2022-06-07T13:52:43.117Z},\\n accessed = {2022-06-07},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:19:54.186Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.},\\n bibtype = {article},\\n author = {Campisi, Dario and Simonsen, Frederik Doktor S. and Thrower, John D. and Jaganathan, Rijutha and Hornekær, Liv and Martinazzo, Rocco and Tielens, Alexander G.G.M.},\\n doi = {10.1039/C9CP05440E},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {3}\\n}\",\"author_short\":[\"Campisi,  D.\",\"Simonsen,  F., D., S.\",\"Thrower,  J., D.\",\"Jaganathan,  R.\",\"Hornekær,  L.\",\"Martinazzo,  R.\",\"Tielens,  A., G.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/197ca498-d224-69cf-18cb-e4f7f2fcddba/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Dual-Route Hydrogenation of the Graphene/Ni Interface\",\"type\":\"article\",\"year\":\"2019\",\"keywords\":\"Desorption,Graphene,Hydrogenation,Intercalation,Nickel,Storage\",\"pages\":\"1828-1838\",\"volume\":\"13\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996\",\"month\":\"2\",\"publisher\":\"American Chemical Society\",\"day\":\"26\",\"id\":\"43f7389d-b0a0-32f1-a83c-468001a57378\",\"created\":\"2022-06-08T07:24:06.894Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:26:01.808Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Nanostructured architectures based on graphene/metal interfaces might be efficiently exploited in hydrogen storage due to the attractive capability to provide adsorption sites both at the top side of graphene and at the metal substrate after intercalation. We combined in situ high-resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy with theoretical calculations to determine the arrangement of hydrogen atoms at the graphene/Ni(111) interface at room temperature. Our results show that at low coverage H atoms predominantly adsorb as monomers and that chemisorption saturates when â25% of the surface is hydrogenated. In parallel, with a much lower rate, H atoms intercalate below graphene and bind to Ni surface sites. Intercalation progressively destabilizes the C-H bonds and triggers the release of the hydrogen chemisorbed on graphene. Valence band and near-edge absorption spectroscopy demonstrate that the graphene layer is fully lifted when the Ni surface is saturated with H. Thermal programmed desorption was used to determine the stability of the hydrogenated interface. Whereas the H atoms chemisorbed on graphene remain unperturbed over a wide temperature range, the intercalated phase abruptly desorbs 50-100 K above room temperature.\",\"bibtype\":\"article\",\"author\":\"Lizzit, Daniel and Trioni, Mario I. and Bignardi, Luca and Lacovig, Paolo and Lizzit, Silvano and Martinazzo, Rocco and Larciprete, Rosanna\",\"doi\":\"10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG\",\"journal\":\"ACS Nano\",\"number\":\"2\",\"bibtex\":\"@article{\\n title = {Dual-Route Hydrogenation of the Graphene/Ni Interface},\\n type = {article},\\n year = {2019},\\n keywords = {Desorption,Graphene,Hydrogenation,Intercalation,Nickel,Storage},\\n pages = {1828-1838},\\n volume = {13},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996},\\n month = {2},\\n publisher = {American Chemical Society},\\n day = {26},\\n id = {43f7389d-b0a0-32f1-a83c-468001a57378},\\n created = {2022-06-08T07:24:06.894Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:26:01.808Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Nanostructured architectures based on graphene/metal interfaces might be efficiently exploited in hydrogen storage due to the attractive capability to provide adsorption sites both at the top side of graphene and at the metal substrate after intercalation. We combined in situ high-resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy with theoretical calculations to determine the arrangement of hydrogen atoms at the graphene/Ni(111) interface at room temperature. Our results show that at low coverage H atoms predominantly adsorb as monomers and that chemisorption saturates when â25% of the surface is hydrogenated. In parallel, with a much lower rate, H atoms intercalate below graphene and bind to Ni surface sites. Intercalation progressively destabilizes the C-H bonds and triggers the release of the hydrogen chemisorbed on graphene. Valence band and near-edge absorption spectroscopy demonstrate that the graphene layer is fully lifted when the Ni surface is saturated with H. Thermal programmed desorption was used to determine the stability of the hydrogenated interface. Whereas the H atoms chemisorbed on graphene remain unperturbed over a wide temperature range, the intercalated phase abruptly desorbs 50-100 K above room temperature.},\\n bibtype = {article},\\n author = {Lizzit, Daniel and Trioni, Mario I. and Bignardi, Luca and Lacovig, Paolo and Lizzit, Silvano and Martinazzo, Rocco and Larciprete, Rosanna},\\n doi = {10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG},\\n journal = {ACS Nano},\\n number = {2}\\n}\",\"author_short\":[\"Lizzit,  D.\",\"Trioni,  M., I.\",\"Bignardi,  L.\",\"Lacovig,  P.\",\"Lizzit,  S.\",\"Martinazzo,  R.\",\"Larciprete,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/37a526d0-b1f1-9c99-7482-0a13c1987892/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019\",\"role\":\"author\",\"keyword\":[\"Desorption\",\"Graphene\",\"Hydrogenation\",\"Intercalation\",\"Nickel\",\"Storage\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"To bend or not to bend, the dilemma of multiple bonds\",\"type\":\"article\",\"year\":\"2019\",\"pages\":\"26342-26350\",\"volume\":\"21\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a\",\"month\":\"12\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"11\",\"id\":\"6416b5f3-d811-314e-a011-48b9bf3b947a\",\"created\":\"2022-06-08T07:28:26.332Z\",\"accessed\":\"2022-06-08\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:36:19.529Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and “non-classical” bonding schemes are often invoked for their description. Here, focusing on group 14, we have performed an accurate modeling of the Si–Si and C–C double bonds, including electron correlation effects. We have shown that SiSi bonds are “classical” and closely resemble CC ones, being similarly subjected to a sort of tug of war in which the σ bond favors distortion and the π bond opposes it. The essential difference between Si and C boils down to the sizes of their valence shells, which determine the π-bending stiffness. In carbon, such a stiffness is large because, upon bending, the atomic s orbitals interfere destructively with the p ones. In silicon, the s shell is smaller than the p one, the bending stiffness is reduced and the π bonds typically succumb, distort, and weaken. Electron correlation plays a major role in this context, since π bonds are far from their molecular orbital limit. Hence, we have further shown that upon weakening the effective repulsion between π electrons one may remove any structural instability, strengthen the π bonds and turn Si into a closer relative of C than it used to be.\",\"bibtype\":\"article\",\"author\":\"Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1039/C9CP05192A\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"48\",\"bibtex\":\"@article{\\n title = {To bend or not to bend, the dilemma of multiple bonds},\\n type = {article},\\n year = {2019},\\n pages = {26342-26350},\\n volume = {21},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a},\\n month = {12},\\n publisher = {The Royal Society of Chemistry},\\n day = {11},\\n id = {6416b5f3-d811-314e-a011-48b9bf3b947a},\\n created = {2022-06-08T07:28:26.332Z},\\n accessed = {2022-06-08},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:36:19.529Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and “non-classical” bonding schemes are often invoked for their description. Here, focusing on group 14, we have performed an accurate modeling of the Si–Si and C–C double bonds, including electron correlation effects. We have shown that SiSi bonds are “classical” and closely resemble CC ones, being similarly subjected to a sort of tug of war in which the σ bond favors distortion and the π bond opposes it. The essential difference between Si and C boils down to the sizes of their valence shells, which determine the π-bending stiffness. In carbon, such a stiffness is large because, upon bending, the atomic s orbitals interfere destructively with the p ones. In silicon, the s shell is smaller than the p one, the bending stiffness is reduced and the π bonds typically succumb, distort, and weaken. Electron correlation plays a major role in this context, since π bonds are far from their molecular orbital limit. Hence, we have further shown that upon weakening the effective repulsion between π electrons one may remove any structural instability, strengthen the π bonds and turn Si into a closer relative of C than it used to be.},\\n bibtype = {article},\\n author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1039/C9CP05192A},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {48}\\n}\",\"author_short\":[\"Pizzochero,  M.\",\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Kinetic model for the ammoxidation of ethanol to acetonitrile\",\"type\":\"article\",\"year\":\"2019\",\"keywords\":\"Acetonitrile,Ammoxidation,Biorefinery,Ethanol,Kinetic modeling\",\"pages\":\"862-875\",\"volume\":\"207\",\"month\":\"11\",\"publisher\":\"Pergamon\",\"day\":\"2\",\"id\":\"faa561a9-c33a-3aac-b507-b2b95b5a5531\",\"created\":\"2022-06-08T07:29:29.397Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:36:19.401Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A comprehensive kinetic study, based on V-based catalysts (Vanadium Pyro-Phosphate, VPP, VOx/TiO2 and VOx/ZrO2), was modeled to retrieve the surface reaction mechanism and kinetic parameters for the ammoxidation of ethanol to acetonitrile. In all the cases, the catalysts showed a moderate to good acetonitrile selectivity, that in turn resulted correlated primarily to the reaction temperature, while the byproducts distribution was more influenced by the thermodynamic stability of the reacting mixture. A large and comprehensive collection of data on ammoxidation of C2 substrates for acetonitrile production was analysed and 5 groups of experiments on VOx-based catalysts (operating in the temperature range 250–450 °C) were selected. The base reactant was ethanol and ammonia and oxygen were fed in optimal ratios of 1:3–1:4 mol/mol. A kinetic model was then derived applying the Langmuir-Hinshelwood-Hougen-Watson (LHHW) approach to accepted catalytic oxidation mechanisms: for every catalytic material, eight to ten reactions with rates described by the Arrhenius formula were employed. Fixing the reaction orders according to the mechanistic assumption and adjusting only the kinetic and adsorption parameters, the calculated molar fractions of ethanol, ammonia, acetonitrile and ethylene resulted in good agreement with the extensive collection of experimental data available.\",\"bibtype\":\"article\",\"author\":\"Tripodi, Antonio and Ripamonti, Davide and Martinazzo, R. and Folco, Federico and Tabanelli, Tommaso and Cavani, Fabrizio and Rossetti, Ilenia\",\"doi\":\"10.1016/J.CES.2019.07.015\",\"journal\":\"Chemical Engineering Science\",\"bibtex\":\"@article{\\n title = {Kinetic model for the ammoxidation of ethanol to acetonitrile},\\n type = {article},\\n year = {2019},\\n keywords = {Acetonitrile,Ammoxidation,Biorefinery,Ethanol,Kinetic modeling},\\n pages = {862-875},\\n volume = {207},\\n month = {11},\\n publisher = {Pergamon},\\n day = {2},\\n id = {faa561a9-c33a-3aac-b507-b2b95b5a5531},\\n created = {2022-06-08T07:29:29.397Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:36:19.401Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A comprehensive kinetic study, based on V-based catalysts (Vanadium Pyro-Phosphate, VPP, VOx/TiO2 and VOx/ZrO2), was modeled to retrieve the surface reaction mechanism and kinetic parameters for the ammoxidation of ethanol to acetonitrile. In all the cases, the catalysts showed a moderate to good acetonitrile selectivity, that in turn resulted correlated primarily to the reaction temperature, while the byproducts distribution was more influenced by the thermodynamic stability of the reacting mixture. A large and comprehensive collection of data on ammoxidation of C2 substrates for acetonitrile production was analysed and 5 groups of experiments on VOx-based catalysts (operating in the temperature range 250–450 °C) were selected. The base reactant was ethanol and ammonia and oxygen were fed in optimal ratios of 1:3–1:4 mol/mol. A kinetic model was then derived applying the Langmuir-Hinshelwood-Hougen-Watson (LHHW) approach to accepted catalytic oxidation mechanisms: for every catalytic material, eight to ten reactions with rates described by the Arrhenius formula were employed. Fixing the reaction orders according to the mechanistic assumption and adjusting only the kinetic and adsorption parameters, the calculated molar fractions of ethanol, ammonia, acetonitrile and ethylene resulted in good agreement with the extensive collection of experimental data available.},\\n bibtype = {article},\\n author = {Tripodi, Antonio and Ripamonti, Davide and Martinazzo, R. and Folco, Federico and Tabanelli, Tommaso and Cavani, Fabrizio and Rossetti, Ilenia},\\n doi = {10.1016/J.CES.2019.07.015},\\n journal = {Chemical Engineering Science}\\n}\",\"author_short\":[\"Tripodi,  A.\",\"Ripamonti,  D.\",\"Martinazzo,  R.\",\"Folco,  F.\",\"Tabanelli,  T.\",\"Cavani,  F.\",\"Rossetti,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/0fdaa463-accb-128b-2e4b-a8ee799c9292/full_text.pdf.pdf\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019\",\"role\":\"author\",\"keyword\":[\"Acetonitrile\",\"Ammoxidation\",\"Biorefinery\",\"Ethanol\",\"Kinetic modeling\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules\",\"type\":\"article\",\"year\":\"2019\",\"keywords\":\"ISM: clouds,ISM: molecules,Photodissociation region\",\"pages\":\"5492-5498\",\"volume\":\"486\",\"websites\":\"https://academic.oup.com/mnras/article/486/4/5492/5484867\",\"month\":\"7\",\"publisher\":\"Oxford Academic\",\"day\":\"11\",\"id\":\"a1b6009a-6391-34b9-bea5-b270c77088e4\",\"created\":\"2022-06-08T07:30:48.100Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:36:19.792Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.\",\"bibtype\":\"article\",\"author\":\"Jensen, Pernille A. and Leccese, Mirko and Simonsen, Frederik D.S. and Skov, Anders W. and Bonfanti, Matteo and Thrower, John D. and Martinazzo, Rocco and Hornekær, Liv\",\"doi\":\"10.1093/MNRAS/STZ1202\",\"journal\":\"Monthly Notices of the Royal Astronomical Society\",\"number\":\"4\",\"bibtex\":\"@article{\\n title = {Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules},\\n type = {article},\\n year = {2019},\\n keywords = {ISM: clouds,ISM: molecules,Photodissociation region},\\n pages = {5492-5498},\\n volume = {486},\\n websites = {https://academic.oup.com/mnras/article/486/4/5492/5484867},\\n month = {7},\\n publisher = {Oxford Academic},\\n day = {11},\\n id = {a1b6009a-6391-34b9-bea5-b270c77088e4},\\n created = {2022-06-08T07:30:48.100Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:36:19.792Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.},\\n bibtype = {article},\\n author = {Jensen, Pernille A. and Leccese, Mirko and Simonsen, Frederik D.S. and Skov, Anders W. and Bonfanti, Matteo and Thrower, John D. and Martinazzo, Rocco and Hornekær, Liv},\\n doi = {10.1093/MNRAS/STZ1202},\\n journal = {Monthly Notices of the Royal Astronomical Society},\\n number = {4}\\n}\",\"author_short\":[\"Jensen,  P., A.\",\"Leccese,  M.\",\"Simonsen,  F., D.\",\"Skov,  A., W.\",\"Bonfanti,  M.\",\"Thrower,  J., D.\",\"Martinazzo,  R.\",\"Hornekær,  L.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/69449ea4-c96b-70c3-68ed-7415d64d6db6/full_text.pdf.pdf\",\"Website\":\"https://academic.oup.com/mnras/article/486/4/5492/5484867\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019\",\"role\":\"author\",\"keyword\":[\"ISM: clouds\",\"ISM: molecules\",\"Photodissociation region\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates\",\"type\":\"article\",\"year\":\"2019\",\"pages\":\"244114\",\"volume\":\"150\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.5100529\",\"month\":\"6\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"27\",\"id\":\"38d3c168-18a3-35d0-bfbb-a8195f37282e\",\"created\":\"2022-06-08T07:31:11.985Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:36:19.439Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"A reduced-dimensional effective-mode representation is developed in order to efficiently describe excited-state dynamics of multichromophoric donor-acceptor aggregates within a linear vibronic coup...\",\"bibtype\":\"article\",\"author\":\"Popp, Wjatscheslaw and Polkehn, Matthias and Hughes, Keith H. and Martinazzo, Rocco and Burghardt, Irene\",\"doi\":\"10.1063/1.5100529\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"24\",\"bibtex\":\"@article{\\n title = {Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates},\\n type = {article},\\n year = {2019},\\n pages = {244114},\\n volume = {150},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.5100529},\\n month = {6},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {27},\\n id = {38d3c168-18a3-35d0-bfbb-a8195f37282e},\\n created = {2022-06-08T07:31:11.985Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:36:19.439Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A reduced-dimensional effective-mode representation is developed in order to efficiently describe excited-state dynamics of multichromophoric donor-acceptor aggregates within a linear vibronic coup...},\\n bibtype = {article},\\n author = {Popp, Wjatscheslaw and Polkehn, Matthias and Hughes, Keith H. and Martinazzo, Rocco and Burghardt, Irene},\\n doi = {10.1063/1.5100529},\\n journal = {The Journal of Chemical Physics},\\n number = {24}\\n}\",\"author_short\":[\"Popp,  W.\",\"Polkehn,  M.\",\"Hughes,  K., H.\",\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/12d783de-d45b-8617-24fb-51a8bbadacfe/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.5100529\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K\",\"type\":\"article\",\"year\":\"2018\",\"pages\":\"977-988\",\"volume\":\"20\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b\",\"month\":\"1\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"3\",\"id\":\"ef5a0326-d41f-378b-96df-6956560842ba\",\"created\":\"2022-06-08T07:39:10.083Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:41:44.275Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The dynamics of the Eley–Rideal abstraction reaction of hydrogen atoms on a movable graphitic surface is investigated for the first time in a numerically exact fully quantum setting. A system-bath strategy was applied where the two recombining H atoms and a substrate C atom form a relevant subsystem, while the rest of the lattice takes the form of an independent oscillator bath. High-dimensional wavepacket simulations were performed in the collision energy range 0.2–1.0 eV with the help of the multi-layer multi-configuration time-dependent Hartree method, focusing on the collinear reaction on a zero-temperature surface. Results show that the dynamics is close to a sudden limit in which the reaction is much faster than the substrate motion. Unpuckering of the surface is fast (some tens of fs) but starts only after the formation of H2 is completed, thereby determining a considerable substrate heating (∼0.8 eV per reactive event). Energy partitioning in the product molecule favors translational over vibrational energy, and H2 molecules are vibrationally hot (∼1.5 eV) though to a lesser extent than previously predicted.\",\"bibtype\":\"article\",\"author\":\"Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1039/C7CP07080B\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"2\",\"bibtex\":\"@article{\\n title = {Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K},\\n type = {article},\\n year = {2018},\\n pages = {977-988},\\n volume = {20},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b},\\n month = {1},\\n publisher = {The Royal Society of Chemistry},\\n day = {3},\\n id = {ef5a0326-d41f-378b-96df-6956560842ba},\\n created = {2022-06-08T07:39:10.083Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:41:44.275Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The dynamics of the Eley–Rideal abstraction reaction of hydrogen atoms on a movable graphitic surface is investigated for the first time in a numerically exact fully quantum setting. A system-bath strategy was applied where the two recombining H atoms and a substrate C atom form a relevant subsystem, while the rest of the lattice takes the form of an independent oscillator bath. High-dimensional wavepacket simulations were performed in the collision energy range 0.2–1.0 eV with the help of the multi-layer multi-configuration time-dependent Hartree method, focusing on the collinear reaction on a zero-temperature surface. Results show that the dynamics is close to a sudden limit in which the reaction is much faster than the substrate motion. Unpuckering of the surface is fast (some tens of fs) but starts only after the formation of H2 is completed, thereby determining a considerable substrate heating (∼0.8 eV per reactive event). Energy partitioning in the product molecule favors translational over vibrational energy, and H2 molecules are vibrationally hot (∼1.5 eV) though to a lesser extent than previously predicted.},\\n bibtype = {article},\\n author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1039/C7CP07080B},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {2}\\n}\",\"author_short\":[\"Pasquini,  M.\",\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5fddd929-f9ad-2873-5bb0-a744af15fac6/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Comment on \\\"theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers\\\"\",\"type\":\"article\",\"year\":\"2018\",\"pages\":\"117401\",\"volume\":\"97\",\"websites\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401\",\"month\":\"3\",\"publisher\":\"American Physical Society\",\"day\":\"21\",\"id\":\"f582aef1-e367-32e5-b793-81ced9784ba8\",\"created\":\"2022-06-08T07:39:12.187Z\",\"accessed\":\"2022-06-08\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:41:44.300Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM\",\"journal\":\"Physical Review B\",\"number\":\"11\",\"bibtex\":\"@article{\\n title = {Comment on \\\"theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers\\\"},\\n type = {article},\\n year = {2018},\\n pages = {117401},\\n volume = {97},\\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401},\\n month = {3},\\n publisher = {American Physical Society},\\n day = {21},\\n id = {f582aef1-e367-32e5-b793-81ced9784ba8},\\n created = {2022-06-08T07:39:12.187Z},\\n accessed = {2022-06-08},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:41:44.300Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM},\\n journal = {Physical Review B},\\n number = {11}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Sticking of atomic hydrogen on graphene\",\"type\":\"article\",\"year\":\"2018\",\"keywords\":\"adsorption,magnetism,reaction,transport\",\"pages\":\"283002\",\"volume\":\"30\",\"websites\":\"https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta\",\"month\":\"6\",\"publisher\":\"IOP Publishing\",\"day\":\"20\",\"id\":\"47fde973-574f-39c3-9abc-42c471aa6c95\",\"created\":\"2022-06-08T07:39:15.969Z\",\"accessed\":\"2022-06-08\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:41:44.314Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Recent years have witnessed an ever growing interest in the interactions between hydrogen atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric, optical and magnetic properties of graphene, a huge number of studies have appeared recently that added to and enlarged earlier investigations on graphite and other carbon materials. In this review we give a glimpse of the many facets of this adsorption process, as they emerged from these studies. The focus is on those issues that have been addressed in detail, under carefully controlled conditions, with an emphasis on the interplay between the adatom structures, their formation dynamics and the electric, magnetic and chemical properties of the carbon sheet.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Achilli, Simona and Martinazzo, Rocco\",\"doi\":\"10.1088/1361-648X/AAC89F\",\"journal\":\"Journal of Physics: Condensed Matter\",\"number\":\"28\",\"bibtex\":\"@article{\\n title = {Sticking of atomic hydrogen on graphene},\\n type = {article},\\n year = {2018},\\n keywords = {adsorption,magnetism,reaction,transport},\\n pages = {283002},\\n volume = {30},\\n websites = {https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta},\\n month = {6},\\n publisher = {IOP Publishing},\\n day = {20},\\n id = {47fde973-574f-39c3-9abc-42c471aa6c95},\\n created = {2022-06-08T07:39:15.969Z},\\n accessed = {2022-06-08},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:41:44.314Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Recent years have witnessed an ever growing interest in the interactions between hydrogen atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric, optical and magnetic properties of graphene, a huge number of studies have appeared recently that added to and enlarged earlier investigations on graphite and other carbon materials. In this review we give a glimpse of the many facets of this adsorption process, as they emerged from these studies. The focus is on those issues that have been addressed in detail, under carefully controlled conditions, with an emphasis on the interplay between the adatom structures, their formation dynamics and the electric, magnetic and chemical properties of the carbon sheet.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Achilli, Simona and Martinazzo, Rocco},\\n doi = {10.1088/1361-648X/AAC89F},\\n journal = {Journal of Physics: Condensed Matter},\\n number = {28}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Achilli,  S.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018\",\"role\":\"author\",\"keyword\":[\"adsorption\",\"magnetism\",\"reaction\",\"transport\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues\",\"type\":\"article\",\"year\":\"2017\",\"keywords\":\"ammonia,bioethanol,ethylene,kinetic modelling,methanol,process simulation,steam reforming\",\"pages\":\"159\",\"volume\":\"7\",\"websites\":\"https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159\",\"month\":\"5\",\"publisher\":\"Multidisciplinary Digital Publishing Institute\",\"day\":\"18\",\"id\":\"84526876-50bf-36b0-903a-d93b686cd466\",\"created\":\"2022-06-08T07:42:24.236Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:43:37.532Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.\",\"bibtype\":\"article\",\"author\":\"Tripodi, Antonio and Compagnoni, Matteo and Martinazzo, Rocco and Ramis, Gianguido and Rossetti, Ilenia\",\"doi\":\"10.3390/CATAL7050159\",\"journal\":\"Catalysts 2017, Vol. 7, Page 159\",\"number\":\"5\",\"bibtex\":\"@article{\\n title = {Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues},\\n type = {article},\\n year = {2017},\\n keywords = {ammonia,bioethanol,ethylene,kinetic modelling,methanol,process simulation,steam reforming},\\n pages = {159},\\n volume = {7},\\n websites = {https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159},\\n month = {5},\\n publisher = {Multidisciplinary Digital Publishing Institute},\\n day = {18},\\n id = {84526876-50bf-36b0-903a-d93b686cd466},\\n created = {2022-06-08T07:42:24.236Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:43:37.532Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.},\\n bibtype = {article},\\n author = {Tripodi, Antonio and Compagnoni, Matteo and Martinazzo, Rocco and Ramis, Gianguido and Rossetti, Ilenia},\\n doi = {10.3390/CATAL7050159},\\n journal = {Catalysts 2017, Vol. 7, Page 159},\\n number = {5}\\n}\",\"author_short\":[\"Tripodi,  A.\",\"Compagnoni,  M.\",\"Martinazzo,  R.\",\"Ramis,  G.\",\"Rossetti,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1ece94e7-33b5-e669-7f75-ae640347f88a/full_text.pdf.pdf\",\"Website\":\"https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017\",\"role\":\"author\",\"keyword\":[\"ammonia\",\"bioethanol\",\"ethylene\",\"kinetic modelling\",\"methanol\",\"process simulation\",\"steam reforming\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications\",\"type\":\"article\",\"year\":\"2017\",\"pages\":\"10009-10019\",\"volume\":\"41\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a\",\"month\":\"9\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"11\",\"id\":\"e23d7d27-092a-3184-b65b-2545fdce6d3e\",\"created\":\"2022-06-08T07:42:27.372Z\",\"accessed\":\"2022-06-08\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-08T07:43:37.576Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"FeCl3 oxidation of the racemate of C2 symmetric, inherently chiral, sexithiophene monomer 1 (2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene) affords a mixture of cyclic oligomers, from the prevailing dimer to traces of the pentamer. The oligomers are constituted by mixtures of stereoisomers which are two for dimer 2, four for trimer 3 and six for tetramer 4. Cyclooligomers 2 and 3 could be separated by chromatography, while 4 was synthesized by ring closure of open chain dimer 2a, prepared in turn by controlled coupling of the anion of racemic 1. The optical properties of open-chain stereoisomer 2a and tetramer 4 have been compared with those of 2 and 3 respectively. The macrocyclic oligomers have been tested as donor materials in bulk heterojunction solar cell prototypes both as a crude mixture resulting from oxidation of 1 and as a single oligomer. Theoretical calculations support the photophysical properties of these new materials.\",\"bibtype\":\"article\",\"author\":\"Quartapelle Procopio, E. and Benincori, T. and Appoloni, G. and Mussini, P. R. and Arnaboldi, S. and Carbonera, C. and Cirilli, R. and Cominetti, A. and Longo, L. and Martinazzo, R. and Panigati, M. and Pò, R.\",\"doi\":\"10.1039/C7NJ01501A\",\"journal\":\"New Journal of Chemistry\",\"number\":\"18\",\"bibtex\":\"@article{\\n title = {A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications},\\n type = {article},\\n year = {2017},\\n pages = {10009-10019},\\n volume = {41},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a},\\n month = {9},\\n publisher = {The Royal Society of Chemistry},\\n day = {11},\\n id = {e23d7d27-092a-3184-b65b-2545fdce6d3e},\\n created = {2022-06-08T07:42:27.372Z},\\n accessed = {2022-06-08},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-08T07:43:37.576Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {FeCl3 oxidation of the racemate of C2 symmetric, inherently chiral, sexithiophene monomer 1 (2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene) affords a mixture of cyclic oligomers, from the prevailing dimer to traces of the pentamer. The oligomers are constituted by mixtures of stereoisomers which are two for dimer 2, four for trimer 3 and six for tetramer 4. Cyclooligomers 2 and 3 could be separated by chromatography, while 4 was synthesized by ring closure of open chain dimer 2a, prepared in turn by controlled coupling of the anion of racemic 1. The optical properties of open-chain stereoisomer 2a and tetramer 4 have been compared with those of 2 and 3 respectively. The macrocyclic oligomers have been tested as donor materials in bulk heterojunction solar cell prototypes both as a crude mixture resulting from oxidation of 1 and as a single oligomer. Theoretical calculations support the photophysical properties of these new materials.},\\n bibtype = {article},\\n author = {Quartapelle Procopio, E. and Benincori, T. and Appoloni, G. and Mussini, P. R. and Arnaboldi, S. and Carbonera, C. and Cirilli, R. and Cominetti, A. and Longo, L. and Martinazzo, R. and Panigati, M. and Pò, R.},\\n doi = {10.1039/C7NJ01501A},\\n journal = {New Journal of Chemistry},\\n number = {18}\\n}\",\"author_short\":[\"Quartapelle Procopio,  E.\",\"Benincori,  T.\",\"Appoloni,  G.\",\"Mussini,  P., R.\",\"Arnaboldi,  S.\",\"Carbonera,  C.\",\"Cirilli,  R.\",\"Cominetti,  A.\",\"Longo,  L.\",\"Martinazzo,  R.\",\"Panigati,  M.\",\"Pò,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6a408a06-f90d-e73b-353f-5c29e1e80442/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Classical and quantum dynamics at surfaces: Basic concepts from simple models\",\"type\":\"article\",\"year\":\"2016\",\"keywords\":\"Atom,Eley,Hot,Rideal,dissipative quantum dynamics,gas,surface dynamics,surface scattering\",\"pages\":\"1575-1602\",\"volume\":\"116\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192\",\"month\":\"11\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"5\",\"id\":\"cd62baae-f485-3476-b3b3-7e9b39394f6d\",\"created\":\"2022-06-10T13:23:17.950Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.968Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas-phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas-phase molecules: Langmuir–Hinshelwood, Hot-Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real-world gas-surface problems.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1002/QUA.25192\",\"journal\":\"International Journal of Quantum Chemistry\",\"number\":\"21\",\"bibtex\":\"@article{\\n title = {Classical and quantum dynamics at surfaces: Basic concepts from simple models},\\n type = {article},\\n year = {2016},\\n keywords = {Atom,Eley,Hot,Rideal,dissipative quantum dynamics,gas,surface dynamics,surface scattering},\\n pages = {1575-1602},\\n volume = {116},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192},\\n month = {11},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {5},\\n id = {cd62baae-f485-3476-b3b3-7e9b39394f6d},\\n created = {2022-06-10T13:23:17.950Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.968Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas-phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas-phase molecules: Langmuir–Hinshelwood, Hot-Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real-world gas-surface problems.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1002/QUA.25192},\\n journal = {International Journal of Quantum Chemistry},\\n number = {21}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5797b396-e238-8ecd-6c5e-9007eeb92a4a/full_text.pdf.pdf\",\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016\",\"role\":\"author\",\"keyword\":[\"Atom\",\"Eley\",\"Hot\",\"Rideal\",\"dissipative quantum dynamics\",\"gas\",\"surface dynamics\",\"surface scattering\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies\",\"type\":\"article\",\"year\":\"2016\",\"pages\":\"6607-6617\",\"volume\":\"18\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g\",\"month\":\"2\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"24\",\"id\":\"7bf211da-7c93-3ee5-87b7-cef7eb3f8b27\",\"created\":\"2022-06-10T13:23:20.923Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.814Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The Eley–Rideal abstraction of hydrogen atoms on graphitic surfaces at cold collision energies was investigated using a time-dependent wave packet method within the rigid-flat surface approximation, with a focus on hydrogen–deuterium isotopic substitutions. It is found that the marked isotope effect of collinear collisions disappears when the full dimensionality of the problem is taken into account, thereby suggesting that abstraction is less direct than commonly believed and proceeds through glancing rather than head-on collisions. In contrast, a clear isotope effect is observed for “hot-atom” formation, which appears to be strongly favored for heavy projectiles because of their higher density of physisorbed states. Overall, the dynamics is essentially classical and reasonably well described by quasi-classical trajectory methods at all but the lowest energies (≲10 meV). A comparison of the results obtained in the (substrate) adiabatic and diabatic limits suggests that the reaction is only marginally affected by the lattice dynamics, but highlights the importance of including energy dissipation processes in order to accurately describe the internal excitation of the product molecules.\",\"bibtype\":\"article\",\"author\":\"Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1039/C5CP07272G\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"9\",\"bibtex\":\"@article{\\n title = {Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies},\\n type = {article},\\n year = {2016},\\n pages = {6607-6617},\\n volume = {18},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g},\\n month = {2},\\n publisher = {The Royal Society of Chemistry},\\n day = {24},\\n id = {7bf211da-7c93-3ee5-87b7-cef7eb3f8b27},\\n created = {2022-06-10T13:23:20.923Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.814Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The Eley–Rideal abstraction of hydrogen atoms on graphitic surfaces at cold collision energies was investigated using a time-dependent wave packet method within the rigid-flat surface approximation, with a focus on hydrogen–deuterium isotopic substitutions. It is found that the marked isotope effect of collinear collisions disappears when the full dimensionality of the problem is taken into account, thereby suggesting that abstraction is less direct than commonly believed and proceeds through glancing rather than head-on collisions. In contrast, a clear isotope effect is observed for “hot-atom” formation, which appears to be strongly favored for heavy projectiles because of their higher density of physisorbed states. Overall, the dynamics is essentially classical and reasonably well described by quasi-classical trajectory methods at all but the lowest energies (≲10 meV). A comparison of the results obtained in the (substrate) adiabatic and diabatic limits suggests that the reaction is only marginally affected by the lattice dynamics, but highlights the importance of including energy dissipation processes in order to accurately describe the internal excitation of the product molecules.},\\n bibtype = {article},\\n author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1039/C5CP07272G},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {9}\\n}\",\"author_short\":[\"Pasquini,  M.\",\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a42fc03-cff8-919d-1b7c-08bd7af92efa/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hydrogen on silicene: like or unlike graphene?\",\"type\":\"article\",\"year\":\"2016\",\"pages\":\"15654-15666\",\"volume\":\"18\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g\",\"month\":\"6\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"8\",\"id\":\"7db712cb-a275-3663-b20a-95269b555eed\",\"created\":\"2022-06-10T13:23:25.358Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.905Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which acts as a strong resonant scatterer for charge carriers. This state hosts an unpaired electron, the itinerant electron of the resonating valence bond picture which primarily resides on the “majority” sublattice and biases the reactivity towards specific lattice positions. Contrary to graphene, sticking of hydrogen atoms is barrierless, on both the pristine and the hydrogenated surface. As a consequence, hydrogen adsorption on silicene is expected to proceed randomly under typical laboratory conditions, and preferential binding to form balanced dimers (or clusters) only occurs when thermodynamic equilibrium conditions prevail. The absence of clustering can be experimentally confirmed using scanning tunneling microscopy techniques since simulated imaging shows that the investigated structures provide distinguishable features that should allow their easy identification, if present on the surface. Overall, our findings can be rationalized by the fact that in silicene π bonds are weaker and the lattice is softer than in graphene and suggest that in silicene adatoms may severely limit carrier mobility.\",\"bibtype\":\"article\",\"author\":\"Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco\",\"doi\":\"10.1039/C6CP01491G\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"23\",\"bibtex\":\"@article{\\n title = {Hydrogen on silicene: like or unlike graphene?},\\n type = {article},\\n year = {2016},\\n pages = {15654-15666},\\n volume = {18},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g},\\n month = {6},\\n publisher = {The Royal Society of Chemistry},\\n day = {8},\\n id = {7db712cb-a275-3663-b20a-95269b555eed},\\n created = {2022-06-10T13:23:25.358Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.905Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which acts as a strong resonant scatterer for charge carriers. This state hosts an unpaired electron, the itinerant electron of the resonating valence bond picture which primarily resides on the “majority” sublattice and biases the reactivity towards specific lattice positions. Contrary to graphene, sticking of hydrogen atoms is barrierless, on both the pristine and the hydrogenated surface. As a consequence, hydrogen adsorption on silicene is expected to proceed randomly under typical laboratory conditions, and preferential binding to form balanced dimers (or clusters) only occurs when thermodynamic equilibrium conditions prevail. The absence of clustering can be experimentally confirmed using scanning tunneling microscopy techniques since simulated imaging shows that the investigated structures provide distinguishable features that should allow their easy identification, if present on the surface. Overall, our findings can be rationalized by the fact that in silicene π bonds are weaker and the lattice is softer than in graphene and suggest that in silicene adatoms may severely limit carrier mobility.},\\n bibtype = {article},\\n author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},\\n doi = {10.1039/C6CP01491G},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {23}\\n}\",\"author_short\":[\"Pizzochero,  M.\",\"Bonfanti,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5e43e8a7-3498-95d5-5ed2-2345a429327e/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations\",\"type\":\"article\",\"year\":\"2016\",\"pages\":\"5032-5040\",\"volume\":\"120\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761\",\"month\":\"7\",\"publisher\":\"American Chemical Society\",\"day\":\"14\",\"id\":\"3554afff-c1c9-3154-b335-9c6e5b8285cf\",\"created\":\"2022-06-10T13:23:28.430Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:12.011Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.\",\"bibtype\":\"article\",\"author\":\"Casolo, S. and Tantardini, G. F. and Martinazzo, R.\",\"doi\":\"10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"27\",\"bibtex\":\"@article{\\n title = {Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations},\\n type = {article},\\n year = {2016},\\n pages = {5032-5040},\\n volume = {120},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761},\\n month = {7},\\n publisher = {American Chemical Society},\\n day = {14},\\n id = {3554afff-c1c9-3154-b335-9c6e5b8285cf},\\n created = {2022-06-10T13:23:28.430Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:12.011Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.},\\n bibtype = {article},\\n author = {Casolo, S. and Tantardini, G. F. and Martinazzo, R.},\\n doi = {10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG},\\n journal = {Journal of Physical Chemistry A},\\n number = {27}\\n}\",\"author_short\":[\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/01449a21-c010-98ff-79b6-fa289379385a/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene\",\"type\":\"article\",\"year\":\"2016\",\"keywords\":\"chemisorption,graphene,hydrogen\",\"pages\":\"126101\",\"volume\":\"145\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.4963737\",\"month\":\"9\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"28\",\"id\":\"f73d2056-d921-383f-ac8f-4d598f94cbf3\",\"created\":\"2022-06-10T13:25:34.371Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.894Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Gottwald, Fabian and Bonfanti, Matteo and Martinazzo, Rocco and Ivanov, Sergei D. and Kühn, Oliver\",\"doi\":\"10.1063/1.4963737\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"12\",\"bibtex\":\"@article{\\n title = {Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene},\\n type = {article},\\n year = {2016},\\n keywords = {chemisorption,graphene,hydrogen},\\n pages = {126101},\\n volume = {145},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4963737},\\n month = {9},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {28},\\n id = {f73d2056-d921-383f-ac8f-4d598f94cbf3},\\n created = {2022-06-10T13:25:34.371Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.894Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Gottwald, Fabian and Bonfanti, Matteo and Martinazzo, Rocco and Ivanov, Sergei D. and Kühn, Oliver},\\n doi = {10.1063/1.4963737},\\n journal = {The Journal of Chemical Physics},\\n number = {12}\\n}\",\"author_short\":[\"Gottwald,  F.\",\"Bonfanti,  M.\",\"Martinazzo,  R.\",\"Ivanov,  S., D.\",\"Kühn,  O.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1c1302cf-9d91-3c1f-777a-dd36738a2d46/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.4963737\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016\",\"role\":\"author\",\"keyword\":[\"chemisorption\",\"graphene\",\"hydrogen\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production\",\"type\":\"article\",\"year\":\"2016\",\"keywords\":\"TiO2 nanotubes,electrochemical anodization,photocatalytic water splitting,photoelectrochemical cell,photonic bandgap,photonic crystals\",\"pages\":\"1345-1353\",\"volume\":\"6\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817\",\"month\":\"2\",\"publisher\":\"American Chemical Society\",\"day\":\"5\",\"id\":\"0e9bbecc-4998-33e3-857e-abbb834eee44\",\"created\":\"2022-06-10T13:25:36.835Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:12.103Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Two series of self-assembled TiO2 nanotube (NT) arrays were grown by electrochemical anodization on a metallic titanium substrate with different anodization times and applied potentials in HF-containing ethylene glycol electrolyte solutions and postcalcined at 450°C. The obtained thin films were characterized by FESEM, XRD, and UV-vis-NIR DRS analyses and tested as photoanodes in incident photon to current efficiency (IPCE) measurements and in a two-compartment photoelectrochemical cell (PEC) for separate H2 and O2 production. The photocatalytic performance of the NT arrays significantly increased with an increase in the potential applied during anodization (i.e., with increasing the NT inner diameter) and the incident angle of the light. IPCE measurements revealed that such unexpected behavior is due to a red shift of the activity threshold that allows harvesting and converting a larger portion of the solar spectrum. This phenomenon is ascribed to the parallel shift of the photonic band gap position originated by the intrinsic photonic crystal properties and demonstrates the important role played by ordered hierarchical structures in improving the photocatalytic performance of NT arrays by confining and manipulating light.\",\"bibtype\":\"article\",\"author\":\"Chiarello, Gian Luca and Zuliani, Alessio and Ceresoli, Davide and Martinazzo, Rocco and Selli, Elena\",\"doi\":\"10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG\",\"journal\":\"ACS Catalysis\",\"number\":\"2\",\"bibtex\":\"@article{\\n title = {Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production},\\n type = {article},\\n year = {2016},\\n keywords = {TiO2 nanotubes,electrochemical anodization,photocatalytic water splitting,photoelectrochemical cell,photonic bandgap,photonic crystals},\\n pages = {1345-1353},\\n volume = {6},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817},\\n month = {2},\\n publisher = {American Chemical Society},\\n day = {5},\\n id = {0e9bbecc-4998-33e3-857e-abbb834eee44},\\n created = {2022-06-10T13:25:36.835Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:12.103Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Two series of self-assembled TiO2 nanotube (NT) arrays were grown by electrochemical anodization on a metallic titanium substrate with different anodization times and applied potentials in HF-containing ethylene glycol electrolyte solutions and postcalcined at 450°C. The obtained thin films were characterized by FESEM, XRD, and UV-vis-NIR DRS analyses and tested as photoanodes in incident photon to current efficiency (IPCE) measurements and in a two-compartment photoelectrochemical cell (PEC) for separate H2 and O2 production. The photocatalytic performance of the NT arrays significantly increased with an increase in the potential applied during anodization (i.e., with increasing the NT inner diameter) and the incident angle of the light. IPCE measurements revealed that such unexpected behavior is due to a red shift of the activity threshold that allows harvesting and converting a larger portion of the solar spectrum. This phenomenon is ascribed to the parallel shift of the photonic band gap position originated by the intrinsic photonic crystal properties and demonstrates the important role played by ordered hierarchical structures in improving the photocatalytic performance of NT arrays by confining and manipulating light.},\\n bibtype = {article},\\n author = {Chiarello, Gian Luca and Zuliani, Alessio and Ceresoli, Davide and Martinazzo, Rocco and Selli, Elena},\\n doi = {10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG},\\n journal = {ACS Catalysis},\\n number = {2}\\n}\",\"author_short\":[\"Chiarello,  G., L.\",\"Zuliani,  A.\",\"Ceresoli,  D.\",\"Martinazzo,  R.\",\"Selli,  E.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2adb1277-8c19-4075-3ad0-f7be9cba30ca/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016\",\"role\":\"author\",\"keyword\":[\"TiO2 nanotubes\",\"electrochemical anodization\",\"photocatalytic water splitting\",\"photoelectrochemical cell\",\"photonic bandgap\",\"photonic crystals\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Inherently Chiral Spider-Like Oligothiophenes\",\"type\":\"article\",\"year\":\"2016\",\"keywords\":\"chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes\",\"pages\":\"10839-10847\",\"volume\":\"22\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899\",\"month\":\"7\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"25\",\"id\":\"f07f368f-f508-3da3-9edc-277467441b6f\",\"created\":\"2022-06-10T13:25:39.091Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.741Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The racemate of an inherently chiral “spider-like” octathiophene monomer T83, in which chirality is generated by torsion in its backbone, was synthesized. The racemate was resolved into configurationally stable antipodes by HPLC on a chiral stationary phase. Electrooxidation of the enantiomers resulted in materials displaying high enantiorecognition ability towards the antipodes of some chiral probes. Moreover, the T83racemate demonstrated great aptitude to stimulate formation of 3D rigid architectures if used as a cross-linking monomer for molecular imprinting. This feature was exploited to devise a molecularly imprinted polymer-based chemosensor selective for a thymine–adenine oligonucleotide.\",\"bibtype\":\"article\",\"author\":\"Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna\",\"doi\":\"10.1002/CHEM.201504899\",\"journal\":\"Chemistry – A European Journal\",\"number\":\"31\",\"bibtex\":\"@article{\\n title = {Inherently Chiral Spider-Like Oligothiophenes},\\n type = {article},\\n year = {2016},\\n keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},\\n pages = {10839-10847},\\n volume = {22},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899},\\n month = {7},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {25},\\n id = {f07f368f-f508-3da3-9edc-277467441b6f},\\n created = {2022-06-10T13:25:39.091Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.741Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The racemate of an inherently chiral “spider-like” octathiophene monomer T83, in which chirality is generated by torsion in its backbone, was synthesized. The racemate was resolved into configurationally stable antipodes by HPLC on a chiral stationary phase. Electrooxidation of the enantiomers resulted in materials displaying high enantiorecognition ability towards the antipodes of some chiral probes. Moreover, the T83racemate demonstrated great aptitude to stimulate formation of 3D rigid architectures if used as a cross-linking monomer for molecular imprinting. This feature was exploited to devise a molecularly imprinted polymer-based chemosensor selective for a thymine–adenine oligonucleotide.},\\n bibtype = {article},\\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},\\n doi = {10.1002/CHEM.201504899},\\n journal = {Chemistry – A European Journal},\\n number = {31}\\n}\",\"author_short\":[\"Sannicolò,  F.\",\"Mussini,  P., R.\",\"Benincori,  T.\",\"Martinazzo,  R.\",\"Arnaboldi,  S.\",\"Appoloni,  G.\",\"Panigati,  M.\",\"Quartapelle Procopio,  E.\",\"Marino,  V.\",\"Cirilli,  R.\",\"Casolo,  S.\",\"Kutner,  W.\",\"Noworyta,  K.\",\"Pietrzyk-Le,  A.\",\"Iskierko,  Z.\",\"Bartold,  K.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/40695880-9fe9-40b1-125f-b41962da3322/full_text.pdf.pdf\",\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016\",\"role\":\"author\",\"keyword\":[\"chirality\",\"enantiorecognition\",\"hyperbranching\",\"molecularly imprinted polymers\",\"oligothiophenes\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016)\",\"type\":\"article\",\"year\":\"2016\",\"keywords\":\"chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes\",\"pages\":\"10681-10681\",\"volume\":\"22\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280\",\"month\":\"7\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"25\",\"id\":\"8fc8fdd5-f0b3-327c-b0e8-f089cfd2dbdf\",\"created\":\"2022-06-10T13:25:41.760Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:28:11.799Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"bibtype\":\"article\",\"author\":\"Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna\",\"doi\":\"10.1002/CHEM.201602280\",\"journal\":\"Chemistry – A European Journal\",\"number\":\"31\",\"bibtex\":\"@article{\\n title = {Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016)},\\n type = {article},\\n year = {2016},\\n keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},\\n pages = {10681-10681},\\n volume = {22},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280},\\n month = {7},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {25},\\n id = {8fc8fdd5-f0b3-327c-b0e8-f089cfd2dbdf},\\n created = {2022-06-10T13:25:41.760Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:28:11.799Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n bibtype = {article},\\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},\\n doi = {10.1002/CHEM.201602280},\\n journal = {Chemistry – A European Journal},\\n number = {31}\\n}\",\"author_short\":[\"Sannicolò,  F.\",\"Mussini,  P., R.\",\"Benincori,  T.\",\"Martinazzo,  R.\",\"Arnaboldi,  S.\",\"Appoloni,  G.\",\"Panigati,  M.\",\"Quartapelle Procopio,  E.\",\"Marino,  V.\",\"Cirilli,  R.\",\"Casolo,  S.\",\"Kutner,  W.\",\"Noworyta,  K.\",\"Pietrzyk-Le,  A.\",\"Iskierko,  Z.\",\"Bartold,  K.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/32dcebbe-5559-48e5-417d-2cceef1a37d2/full_text.pdf.pdf\",\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016\",\"role\":\"author\",\"keyword\":[\"chirality\",\"enantiorecognition\",\"hyperbranching\",\"molecularly imprinted polymers\",\"oligothiophenes\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation\",\"type\":\"article\",\"year\":\"2015\",\"pages\":\"18413-18425\",\"volume\":\"17\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a\",\"month\":\"7\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"8\",\"id\":\"2293b206-f282-369b-8f36-e21b25bb6be4\",\"created\":\"2022-06-10T13:36:08.771Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:41:14.431Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal–molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current–voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.\",\"bibtype\":\"article\",\"author\":\"Bonardi, Paolo and Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1039/C5CP02796A\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"28\",\"bibtex\":\"@article{\\n title = {Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation},\\n type = {article},\\n year = {2015},\\n pages = {18413-18425},\\n volume = {17},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a},\\n month = {7},\\n publisher = {The Royal Society of Chemistry},\\n day = {8},\\n id = {2293b206-f282-369b-8f36-e21b25bb6be4},\\n created = {2022-06-10T13:36:08.771Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:41:14.431Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal–molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current–voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.},\\n bibtype = {article},\\n author = {Bonardi, Paolo and Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1039/C5CP02796A},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {28}\\n}\",\"author_short\":[\"Bonardi,  P.\",\"Achilli,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2a02e62a-e76c-7f51-06cb-1e1b778f2846/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Vibrational relaxation and decoherence in structured environments: a numerical investigation\",\"type\":\"article\",\"year\":\"2015\",\"keywords\":\"Relaxation,brownian motion,quantum dynamics,spectral density\",\"pages\":\"556-569\",\"volume\":\"527\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144\",\"month\":\"10\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"1\",\"id\":\"d4fa14a9-0447-3976-8778-aab3837a4b93\",\"created\":\"2022-06-10T13:36:11.261Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:41:14.541Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Vibrational relaxation is a key issue in chemical reaction dynamics in condensed phase and at the gas-surface interface, where the environment is typically highly structured and cannot be expressed in terms of a simple friction coefficient. Rather, full knowledge of the coupling of the molecular oscillator to the environment is required, as typically subsumed in the spectral density of the environmental coupling. Here, we focus on harmonic Brownian motion and investigate the effectiveness of classical, canonical position autocorrelation functions to compute the spectral density of the coupling needed to describe vibrational relaxation in complex environments. Classical dynamics is performed on model systems, and several effects are investigated in detail, notably the presence of anharmonicity, the role of a high-frequency \\\"Debye\\\" cutoff in the environment and the influence of the detailed structure of the latter. The spectral densities are then used in standard independent oscillator Hamiltonian models which are numerically solved at T = 0 K to investigate quantum relaxation and decoherence.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco\",\"doi\":\"10.1002/ANDP.201500144\",\"journal\":\"Annalen der Physik\",\"number\":\"9-10\",\"bibtex\":\"@article{\\n title = {Vibrational relaxation and decoherence in structured environments: a numerical investigation},\\n type = {article},\\n year = {2015},\\n keywords = {Relaxation,brownian motion,quantum dynamics,spectral density},\\n pages = {556-569},\\n volume = {527},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144},\\n month = {10},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {1},\\n id = {d4fa14a9-0447-3976-8778-aab3837a4b93},\\n created = {2022-06-10T13:36:11.261Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:41:14.541Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Vibrational relaxation is a key issue in chemical reaction dynamics in condensed phase and at the gas-surface interface, where the environment is typically highly structured and cannot be expressed in terms of a simple friction coefficient. Rather, full knowledge of the coupling of the molecular oscillator to the environment is required, as typically subsumed in the spectral density of the environmental coupling. Here, we focus on harmonic Brownian motion and investigate the effectiveness of classical, canonical position autocorrelation functions to compute the spectral density of the coupling needed to describe vibrational relaxation in complex environments. Classical dynamics is performed on model systems, and several effects are investigated in detail, notably the presence of anharmonicity, the role of a high-frequency \\\"Debye\\\" cutoff in the environment and the influence of the detailed structure of the latter. The spectral densities are then used in standard independent oscillator Hamiltonian models which are numerically solved at T = 0 K to investigate quantum relaxation and decoherence.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\\n doi = {10.1002/ANDP.201500144},\\n journal = {Annalen der Physik},\\n number = {9-10}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Hughes,  K., H.\",\"Burghardt,  I.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/68026fd9-351c-7d35-5e59-da763daf2a9e/full_text.pdf.pdf\",\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015\",\"role\":\"author\",\"keyword\":[\"Relaxation\",\"brownian motion\",\"quantum dynamics\",\"spectral density\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling\",\"type\":\"article\",\"year\":\"2015\",\"keywords\":\"SCF calculations,ab initio calculations,band structure,chemisorption,density functional theory,graphene,hydrogen,molecular dynamics method,potential energy surfaces\",\"pages\":\"124703\",\"volume\":\"143\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.4931116\",\"month\":\"9\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"23\",\"id\":\"44fbd9db-dfcc-3f3e-a00a-5f597982c3f9\",\"created\":\"2022-06-10T13:36:13.416Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:41:14.880Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that...\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco\",\"doi\":\"10.1063/1.4931116\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"12\",\"bibtex\":\"@article{\\n title = {Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling},\\n type = {article},\\n year = {2015},\\n keywords = {SCF calculations,ab initio calculations,band structure,chemisorption,density functional theory,graphene,hydrogen,molecular dynamics method,potential energy surfaces},\\n pages = {124703},\\n volume = {143},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931116},\\n month = {9},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {23},\\n id = {44fbd9db-dfcc-3f3e-a00a-5f597982c3f9},\\n created = {2022-06-10T13:36:13.416Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:41:14.880Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that...},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\\n doi = {10.1063/1.4931116},\\n journal = {The Journal of Chemical Physics},\\n number = {12}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Jackson,  B.\",\"Hughes,  K., H.\",\"Burghardt,  I.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ee65a18-bfcc-7ed9-21af-f4fe66df2e22/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.4931116\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015\",\"role\":\"author\",\"keyword\":[\"SCF calculations\",\"ab initio calculations\",\"band structure\",\"chemisorption\",\"density functional theory\",\"graphene\",\"hydrogen\",\"molecular dynamics method\",\"potential energy surfaces\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum dynamics of hydrogen atoms on graphene. II. Sticking\",\"type\":\"article\",\"year\":\"2015\",\"keywords\":\"chemisorption,graphene,hydrogen\",\"pages\":\"124704\",\"volume\":\"143\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.4931117\",\"month\":\"9\",\"publisher\":\"AIP Publishing LLCAIP Publishing\",\"day\":\"23\",\"id\":\"0767228c-db7a-32b9-9d8f-a4ae9fcd414e\",\"created\":\"2022-06-10T13:36:15.567Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:41:14.371Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged...\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco\",\"doi\":\"10.1063/1.4931117\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"12\",\"bibtex\":\"@article{\\n title = {Quantum dynamics of hydrogen atoms on graphene. II. Sticking},\\n type = {article},\\n year = {2015},\\n keywords = {chemisorption,graphene,hydrogen},\\n pages = {124704},\\n volume = {143},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931117},\\n month = {9},\\n publisher = {AIP Publishing LLCAIP Publishing},\\n day = {23},\\n id = {0767228c-db7a-32b9-9d8f-a4ae9fcd414e},\\n created = {2022-06-10T13:36:15.567Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:41:14.371Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged...},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\\n doi = {10.1063/1.4931117},\\n journal = {The Journal of Chemical Physics},\\n number = {12}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Jackson,  B.\",\"Hughes,  K., H.\",\"Burghardt,  I.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6d5900b3-109c-82d5-50cd-6db3f31f32d2/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.4931117\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015\",\"role\":\"author\",\"keyword\":[\"chemisorption\",\"graphene\",\"hydrogen\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hydrogen adsorption on nitrogen and boron doped graphene\",\"type\":\"article\",\"year\":\"2015\",\"keywords\":\"doping,first-principles,hydrogenation\",\"pages\":\"425502\",\"volume\":\"27\",\"websites\":\"https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta\",\"month\":\"10\",\"publisher\":\"IOP Publishing\",\"day\":\"6\",\"id\":\"a2ecacc3-f51b-3b11-9a22-0d180ae35c8a\",\"created\":\"2022-06-10T13:36:17.899Z\",\"accessed\":\"2022-06-10\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-10T13:41:14.563Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.\",\"bibtype\":\"article\",\"author\":\"Pizzochero, Michele and Leenaerts, Ortwin and Partoens, Bart and Martinazzo, Rocco and Peeters, Fran�ois M.\",\"doi\":\"10.1088/0953-8984/27/42/425502\",\"journal\":\"Journal of Physics: Condensed Matter\",\"number\":\"42\",\"bibtex\":\"@article{\\n title = {Hydrogen adsorption on nitrogen and boron doped graphene},\\n type = {article},\\n year = {2015},\\n keywords = {doping,first-principles,hydrogenation},\\n pages = {425502},\\n volume = {27},\\n websites = {https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta},\\n month = {10},\\n publisher = {IOP Publishing},\\n day = {6},\\n id = {a2ecacc3-f51b-3b11-9a22-0d180ae35c8a},\\n created = {2022-06-10T13:36:17.899Z},\\n accessed = {2022-06-10},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-10T13:41:14.563Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.},\\n bibtype = {article},\\n author = {Pizzochero, Michele and Leenaerts, Ortwin and Partoens, Bart and Martinazzo, Rocco and Peeters, Fran�ois M.},\\n doi = {10.1088/0953-8984/27/42/425502},\\n journal = {Journal of Physics: Condensed Matter},\\n number = {42}\\n}\",\"author_short\":[\"Pizzochero,  M.\",\"Leenaerts,  O.\",\"Partoens,  B.\",\"Martinazzo,  R.\",\"Peeters,  F., M.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a760316-ea8c-8569-3c94-cbe1562f33fe/full_text.pdf.pdf\",\"Website\":\"https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015\",\"role\":\"author\",\"keyword\":[\"doping\",\"first-principles\",\"hydrogenation\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Structure and stability of hydrogenated carbon atom vacancies in graphene\",\"type\":\"article\",\"year\":\"2014\",\"pages\":\"165-174\",\"volume\":\"77\",\"websites\":\"http://dx.doi.org/10.1016/j.carbon.2014.05.018\",\"month\":\"10\",\"publisher\":\"Pergamon\",\"day\":\"1\",\"id\":\"76a4027a-5c21-39a0-82b9-212e204ee4e5\",\"created\":\"2022-06-15T17:51:25.921Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T18:17:42.659Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H2 partial pressures, from ∼1 bar down to <10 -20 bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. © 2014 Elsevier Ltd. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Casartelli, Marina and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1016/J.CARBON.2014.05.018\",\"journal\":\"Carbon\",\"bibtex\":\"@article{\\n title = {Structure and stability of hydrogenated carbon atom vacancies in graphene},\\n type = {article},\\n year = {2014},\\n pages = {165-174},\\n volume = {77},\\n websites = {http://dx.doi.org/10.1016/j.carbon.2014.05.018},\\n month = {10},\\n publisher = {Pergamon},\\n day = {1},\\n id = {76a4027a-5c21-39a0-82b9-212e204ee4e5},\\n created = {2022-06-15T17:51:25.921Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T18:17:42.659Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H2 partial pressures, from ∼1 bar down to <10 -20 bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. © 2014 Elsevier Ltd. All rights reserved.},\\n bibtype = {article},\\n author = {Casartelli, Marina and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1016/J.CARBON.2014.05.018},\\n journal = {Carbon}\\n}\",\"author_short\":[\"Casartelli,  M.\",\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"http://dx.doi.org/10.1016/j.carbon.2014.05.018\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction\",\"type\":\"article\",\"year\":\"2014\",\"keywords\":\"Exciton dynamics,HEOM,Non-Markovian,Organic photovoltaics,Spectral density\",\"pages\":\"111-118\",\"volume\":\"442\",\"websites\":\"http://dx.doi.org/10.1016/j.chemphys.2014.06.015\",\"month\":\"10\",\"publisher\":\"North-Holland\",\"day\":\"17\",\"id\":\"344a105b-78f6-3f15-a38f-170c44570b3c\",\"created\":\"2022-06-15T17:51:45.374Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T18:07:13.644Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012) [6] by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.\",\"bibtype\":\"article\",\"author\":\"Hughes, Keith H. and Cahier, Benjamin and Martinazzo, Rocco and Tamura, Hiroyuki and Burghardt, Irene\",\"doi\":\"10.1016/J.CHEMPHYS.2014.06.015\",\"journal\":\"Chemical Physics\",\"bibtex\":\"@article{\\n title = {Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction},\\n type = {article},\\n year = {2014},\\n keywords = {Exciton dynamics,HEOM,Non-Markovian,Organic photovoltaics,Spectral density},\\n pages = {111-118},\\n volume = {442},\\n websites = {http://dx.doi.org/10.1016/j.chemphys.2014.06.015},\\n month = {10},\\n publisher = {North-Holland},\\n day = {17},\\n id = {344a105b-78f6-3f15-a38f-170c44570b3c},\\n created = {2022-06-15T17:51:45.374Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T18:07:13.644Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012) [6] by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.},\\n bibtype = {article},\\n author = {Hughes, Keith H. and Cahier, Benjamin and Martinazzo, Rocco and Tamura, Hiroyuki and Burghardt, Irene},\\n doi = {10.1016/J.CHEMPHYS.2014.06.015},\\n journal = {Chemical Physics}\\n}\",\"author_short\":[\"Hughes,  K., H.\",\"Cahier,  B.\",\"Martinazzo,  R.\",\"Tamura,  H.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"http://dx.doi.org/10.1016/j.chemphys.2014.06.015\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014\",\"role\":\"author\",\"keyword\":[\"Exciton dynamics\",\"HEOM\",\"Non-Markovian\",\"Organic photovoltaics\",\"Spectral density\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation\",\"type\":\"article\",\"year\":\"2014\",\"pages\":\"16019-16027\",\"volume\":\"118\",\"websites\":\"https://pubs.acs.org/doi/abs/10.1021/jp504307v\",\"month\":\"7\",\"publisher\":\"American Chemical Society\",\"day\":\"24\",\"id\":\"94997eaf-36e2-3208-9d6b-8b39a0351741\",\"created\":\"2022-06-15T17:52:17.947Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T17:58:20.950Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Circular dichroism (CD) and ultraviolet absorption (UV) spectra of films obtained by electrochemical polymerization of inherently chiral 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene (T4-BT2) are taken during electrochemical polarization cycles. Besides the bisignate CD features in the near UV range recorded at zero potential, new features in the visible-near-infrared range are observed under increased applied potential. Results are interpreted with the help of static and time-dependent (TD) density functional theory (DFT) calculations, which shed light on the structural and electronic properties of neutral and charged oligomers (from monomers to tetramers) and reproduce UV and CD spectra satisfactorily. Furthermore, properties of the excited state of T4-BT2 monomers in solution are enlightened by combining circularly polarized luminescence (CPL) measurements with TD-DFT calculations. © 2014 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Longhi, Giovanna and Abbate, Sergio and Mazzeo, Giuseppe and Castiglioni, Ettore and Mussini, Patrizia and Benincori, Tiziana and Martinazzo, Rocco and Sannicolò, Francesco\",\"doi\":\"10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF\",\"journal\":\"Journal of Physical Chemistry C\",\"number\":\"29\",\"bibtex\":\"@article{\\n title = {Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation},\\n type = {article},\\n year = {2014},\\n pages = {16019-16027},\\n volume = {118},\\n websites = {https://pubs.acs.org/doi/abs/10.1021/jp504307v},\\n month = {7},\\n publisher = {American Chemical Society},\\n day = {24},\\n id = {94997eaf-36e2-3208-9d6b-8b39a0351741},\\n created = {2022-06-15T17:52:17.947Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T17:58:20.950Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Circular dichroism (CD) and ultraviolet absorption (UV) spectra of films obtained by electrochemical polymerization of inherently chiral 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene (T4-BT2) are taken during electrochemical polarization cycles. Besides the bisignate CD features in the near UV range recorded at zero potential, new features in the visible-near-infrared range are observed under increased applied potential. Results are interpreted with the help of static and time-dependent (TD) density functional theory (DFT) calculations, which shed light on the structural and electronic properties of neutral and charged oligomers (from monomers to tetramers) and reproduce UV and CD spectra satisfactorily. Furthermore, properties of the excited state of T4-BT2 monomers in solution are enlightened by combining circularly polarized luminescence (CPL) measurements with TD-DFT calculations. © 2014 American Chemical Society.},\\n bibtype = {article},\\n author = {Longhi, Giovanna and Abbate, Sergio and Mazzeo, Giuseppe and Castiglioni, Ettore and Mussini, Patrizia and Benincori, Tiziana and Martinazzo, Rocco and Sannicolò, Francesco},\\n doi = {10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF},\\n journal = {Journal of Physical Chemistry C},\\n number = {29}\\n}\",\"author_short\":[\"Longhi,  G.\",\"Abbate,  S.\",\"Mazzeo,  G.\",\"Castiglioni,  E.\",\"Mussini,  P.\",\"Benincori,  T.\",\"Martinazzo,  R.\",\"Sannicolò,  F.\"],\"urls\":{\"Website\":\"https://pubs.acs.org/doi/abs/10.1021/jp504307v\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hydrogen-dimer lines and electron waveguides in graphene\",\"type\":\"article\",\"year\":\"2014\",\"pages\":\"17610-17616\",\"volume\":\"16\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f\",\"month\":\"7\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"30\",\"id\":\"a3a92c69-2ff2-309a-ad0b-f86f4c9d107b\",\"created\":\"2022-06-15T17:54:43.081Z\",\"accessed\":\"2022-06-15\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T17:58:20.903Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The electronic and transport properties of graphene ribbons sandwiched between hydrogen dimer lines, of the kind recently realized by Nilsson et al., Carbon, 2012, 50, 2052, are investigated with the help of first principles methods. It is found that such lines of hydrogen atoms block conduction between neighboring channels and effectively allow the confinement of graphene charge carriers, thereby opening the possibility of imprinting nano-circuits in graphene by controlled hydrogenation.\",\"bibtype\":\"article\",\"author\":\"Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1039/C4CP01025F\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"33\",\"bibtex\":\"@article{\\n title = {Hydrogen-dimer lines and electron waveguides in graphene},\\n type = {article},\\n year = {2014},\\n pages = {17610-17616},\\n volume = {16},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f},\\n month = {7},\\n publisher = {The Royal Society of Chemistry},\\n day = {30},\\n id = {a3a92c69-2ff2-309a-ad0b-f86f4c9d107b},\\n created = {2022-06-15T17:54:43.081Z},\\n accessed = {2022-06-15},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T17:58:20.903Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The electronic and transport properties of graphene ribbons sandwiched between hydrogen dimer lines, of the kind recently realized by Nilsson et al., Carbon, 2012, 50, 2052, are investigated with the help of first principles methods. It is found that such lines of hydrogen atoms block conduction between neighboring channels and effectively allow the confinement of graphene charge carriers, thereby opening the possibility of imprinting nano-circuits in graphene by controlled hydrogenation.},\\n bibtype = {article},\\n author = {Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1039/C4CP01025F},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {33}\\n}\",\"author_short\":[\"Achilli,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/35c491a7-8ece-d435-5fc3-83e495bad1d6/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules\",\"type\":\"article\",\"year\":\"2014\",\"pages\":\"6595-6603\",\"volume\":\"118\",\"websites\":\"https://pubs.acs.org/doi/abs/10.1021/jp5031834\",\"month\":\"8\",\"publisher\":\"American Chemical Society\",\"day\":\"21\",\"id\":\"32a918d3-b2ca-39c5-ad6f-42ae93a2aad3\",\"created\":\"2022-06-15T17:55:21.469Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T17:58:20.877Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections. © 2014 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"33\",\"bibtex\":\"@article{\\n title = {Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules},\\n type = {article},\\n year = {2014},\\n pages = {6595-6603},\\n volume = {118},\\n websites = {https://pubs.acs.org/doi/abs/10.1021/jp5031834},\\n month = {8},\\n publisher = {American Chemical Society},\\n day = {21},\\n id = {32a918d3-b2ca-39c5-ad6f-42ae93a2aad3},\\n created = {2022-06-15T17:55:21.469Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T17:58:20.877Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections. © 2014 American Chemical Society.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF},\\n journal = {Journal of Physical Chemistry A},\\n number = {33}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://pubs.acs.org/doi/abs/10.1021/jp5031834\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances\",\"type\":\"article\",\"year\":\"2014\",\"keywords\":\"chirality,circularly polarized luminescence,enantioselectivity,macrocycles,oligothiophenes\",\"pages\":\"15298-15302\",\"volume\":\"20\",\"websites\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331\",\"month\":\"11\",\"publisher\":\"John Wiley & Sons, Ltd\",\"day\":\"17\",\"id\":\"ad3b7313-31f7-3d2e-b4e9-4362aed74a40\",\"created\":\"2022-06-15T17:56:41.979Z\",\"accessed\":\"2022-06-15\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T17:58:20.914Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Linear conjugated oligothiophenes of variable length and different substitution pattern are ubiquitous in technologically advanced optoelectronic devices, though limitations in application derive from insolubility, scarce processability and chain-end effects. This study describes an easy access to chiral cyclic oligothiophenes constituted by 12 and 18 fully conjugated thiophene units. Chemical oxidation of an \\\"inherently chiral\\\" sexithiophene monomer, synthesized in two steps from commercially available materials, induces the formation of an elliptical dimer and a triangular trimer endowed with electrosensitive cavities of different tunable sizes. Combination of chirality with electroactivity makes these molecules unique in the current oligothiophenes literature. These macrocycles, which are stable and soluble in most organic solvents, show outstanding chiroptical properties, high circularly polarized luminescence effects and an exceptional enantiorecognition ability.\",\"bibtype\":\"article\",\"author\":\"Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Cirilli, Roberto and Abbate, Sergio and Arnaboldi, Serena and Casolo, Simone and Castiglioni, Ettore and Longhi, Giovanna and Martinazzo, Rocco and Panigati, Monica and Pappini, Marco and Procopio, Elsa Quartapelle and Rizzo, Simona\",\"doi\":\"10.1002/CHEM.201404331\",\"journal\":\"Chemistry – A European Journal\",\"number\":\"47\",\"bibtex\":\"@article{\\n title = {Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances},\\n type = {article},\\n year = {2014},\\n keywords = {chirality,circularly polarized luminescence,enantioselectivity,macrocycles,oligothiophenes},\\n pages = {15298-15302},\\n volume = {20},\\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331},\\n month = {11},\\n publisher = {John Wiley & Sons, Ltd},\\n day = {17},\\n id = {ad3b7313-31f7-3d2e-b4e9-4362aed74a40},\\n created = {2022-06-15T17:56:41.979Z},\\n accessed = {2022-06-15},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T17:58:20.914Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Linear conjugated oligothiophenes of variable length and different substitution pattern are ubiquitous in technologically advanced optoelectronic devices, though limitations in application derive from insolubility, scarce processability and chain-end effects. This study describes an easy access to chiral cyclic oligothiophenes constituted by 12 and 18 fully conjugated thiophene units. Chemical oxidation of an \\\"inherently chiral\\\" sexithiophene monomer, synthesized in two steps from commercially available materials, induces the formation of an elliptical dimer and a triangular trimer endowed with electrosensitive cavities of different tunable sizes. Combination of chirality with electroactivity makes these molecules unique in the current oligothiophenes literature. These macrocycles, which are stable and soluble in most organic solvents, show outstanding chiroptical properties, high circularly polarized luminescence effects and an exceptional enantiorecognition ability.},\\n bibtype = {article},\\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Cirilli, Roberto and Abbate, Sergio and Arnaboldi, Serena and Casolo, Simone and Castiglioni, Ettore and Longhi, Giovanna and Martinazzo, Rocco and Panigati, Monica and Pappini, Marco and Procopio, Elsa Quartapelle and Rizzo, Simona},\\n doi = {10.1002/CHEM.201404331},\\n journal = {Chemistry – A European Journal},\\n number = {47}\\n}\",\"author_short\":[\"Sannicolò,  F.\",\"Mussini,  P., R.\",\"Benincori,  T.\",\"Cirilli,  R.\",\"Abbate,  S.\",\"Arnaboldi,  S.\",\"Casolo,  S.\",\"Castiglioni,  E.\",\"Longhi,  G.\",\"Martinazzo,  R.\",\"Panigati,  M.\",\"Pappini,  M.\",\"Procopio,  E., Q.\",\"Rizzo,  S.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3fa1a8d4-ae8f-3885-46aa-a2ea6d4ce962/full_text.pdf.pdf\",\"Website\":\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014\",\"role\":\"author\",\"keyword\":[\"chirality\",\"circularly polarized luminescence\",\"enantioselectivity\",\"macrocycles\",\"oligothiophenes\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Spin coupling around a carbon atom vacancy in graphene\",\"type\":\"article\",\"year\":\"2013\",\"pages\":\"195424\",\"volume\":\"88\",\"websites\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424\",\"month\":\"11\",\"publisher\":\"American Physical Society\",\"day\":\"22\",\"id\":\"636c787f-b2f1-33af-aa84-3cdbc2fc7ecf\",\"created\":\"2022-06-15T18:00:40.487Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T18:19:50.373Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one π-like and one σ-like) decoupled from the π band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ∼0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ∼0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be a spin-1 paramagnetic species, but spin-12 paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. © 2013 American Physical Society.\",\"bibtype\":\"article\",\"author\":\"Casartelli, M. and Casolo, S. and Tantardini, G. F. and Martinazzo, R.\",\"doi\":\"10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM\",\"journal\":\"Physical Review B - Condensed Matter and Materials Physics\",\"number\":\"19\",\"bibtex\":\"@article{\\n title = {Spin coupling around a carbon atom vacancy in graphene},\\n type = {article},\\n year = {2013},\\n pages = {195424},\\n volume = {88},\\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424},\\n month = {11},\\n publisher = {American Physical Society},\\n day = {22},\\n id = {636c787f-b2f1-33af-aa84-3cdbc2fc7ecf},\\n created = {2022-06-15T18:00:40.487Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T18:19:50.373Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one π-like and one σ-like) decoupled from the π band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ∼0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ∼0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be a spin-1 paramagnetic species, but spin-12 paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. © 2013 American Physical Society.},\\n bibtype = {article},\\n author = {Casartelli, M. and Casolo, S. and Tantardini, G. F. and Martinazzo, R.},\\n doi = {10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM},\\n journal = {Physical Review B - Condensed Matter and Materials Physics},\\n number = {19}\\n}\",\"author_short\":[\"Casartelli,  M.\",\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Website\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Insights into H2 formation in space from ab initio molecular dynamics\",\"type\":\"article\",\"year\":\"2013\",\"keywords\":\"Density functional theory,Graphite-graphene,Hydrogen recombination,Interstellar chemistry\",\"pages\":\"6674-6677\",\"volume\":\"110\",\"month\":\"4\",\"publisher\":\"National Academy of Sciences\",\"day\":\"23\",\"id\":\"c4a26030-131b-3b3c-8a76-763688ecb10a\",\"created\":\"2022-06-15T18:01:36.050Z\",\"accessed\":\"2022-06-15\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-15T18:19:50.403Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Hydrogen formation is a key process for the physics and the chemistry of interstellar clouds. Molecular hydrogen is believed to form on the carbonaceous surface of dust grains, and several mechanisms have been invokedtoexplain its abundance indifferent regions of space, from cold interstellar clouds to warm photon-dominated regions. Here, we investigate direct (Eley-Rideal) recombination including lattice dynamics, surface corrugation, and competing H-dimers formation by means of ab initio molecular dynamics. We find that Eley-Rideal reaction dominates at energies relevant for the interstellar medium and alone may explain observations if the possibility of facile sticking at special sites (edges, point defects, etc.) on the surface of the dust grains is taken into account.\",\"bibtype\":\"article\",\"author\":\"Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF\",\"journal\":\"Proceedings of the National Academy of Sciences of the United States of America\",\"number\":\"17\",\"bibtex\":\"@article{\\n title = {Insights into H2 formation in space from ab initio molecular dynamics},\\n type = {article},\\n year = {2013},\\n keywords = {Density functional theory,Graphite-graphene,Hydrogen recombination,Interstellar chemistry},\\n pages = {6674-6677},\\n volume = {110},\\n month = {4},\\n publisher = {National Academy of Sciences},\\n day = {23},\\n id = {c4a26030-131b-3b3c-8a76-763688ecb10a},\\n created = {2022-06-15T18:01:36.050Z},\\n accessed = {2022-06-15},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-15T18:19:50.403Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Hydrogen formation is a key process for the physics and the chemistry of interstellar clouds. Molecular hydrogen is believed to form on the carbonaceous surface of dust grains, and several mechanisms have been invokedtoexplain its abundance indifferent regions of space, from cold interstellar clouds to warm photon-dominated regions. Here, we investigate direct (Eley-Rideal) recombination including lattice dynamics, surface corrugation, and competing H-dimers formation by means of ab initio molecular dynamics. We find that Eley-Rideal reaction dominates at energies relevant for the interstellar medium and alone may explain observations if the possibility of facile sticking at special sites (edges, point defects, etc.) on the surface of the dust grains is taken into account.},\\n bibtype = {article},\\n author = {Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF},\\n journal = {Proceedings of the National Academy of Sciences of the United States of America},\\n number = {17}\\n}\",\"author_short\":[\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/649b2ca2-2488-1e8f-0318-63fa90dfe1ee/full_text.pdf.pdf\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013\",\"role\":\"author\",\"keyword\":[\"Density functional theory\",\"Graphite-graphene\",\"Hydrogen recombination\",\"Interstellar chemistry\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Hydrogen Recombination on Graphitic Surfaces\",\"type\":\"article\",\"year\":\"2013\",\"pages\":\"157-177\",\"volume\":\"50\",\"websites\":\"https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7\",\"id\":\"a7b57a30-ba76-36ab-a5b9-81f87121a385\",\"created\":\"2022-06-15T18:04:10.123Z\",\"accessed\":\"2022-06-15\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T07:34:22.940Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"The detailed mechanisms behind the interaction of atomic hydrogen with graphitic surfaces and the formation of H2 molecules on these substrates have attracted much attention in the last decades because of their possible relevance in astrophysics, nuclear fusion, hydrogen storage and carbon-based nanotechnology. Here we summarize and critically analyze experimental and theoretical results within the field, with the aim of elucidating the complicated processes occurring in these systems. © Springer-Verlag Berlin Heidelberg 2013.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Casolo, Simone and Hornekær, Liv H.\",\"doi\":\"10.1007/978-3-642-32955-5_7\",\"journal\":\"Springer Series in Surface Sciences\",\"bibtex\":\"@article{\\n title = {Hydrogen Recombination on Graphitic Surfaces},\\n type = {article},\\n year = {2013},\\n pages = {157-177},\\n volume = {50},\\n websites = {https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7},\\n id = {a7b57a30-ba76-36ab-a5b9-81f87121a385},\\n created = {2022-06-15T18:04:10.123Z},\\n accessed = {2022-06-15},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T07:34:22.940Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The detailed mechanisms behind the interaction of atomic hydrogen with graphitic surfaces and the formation of H2 molecules on these substrates have attracted much attention in the last decades because of their possible relevance in astrophysics, nuclear fusion, hydrogen storage and carbon-based nanotechnology. Here we summarize and critically analyze experimental and theoretical results within the field, with the aim of elucidating the complicated processes occurring in these systems. © Springer-Verlag Berlin Heidelberg 2013.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Casolo, Simone and Hornekær, Liv H.},\\n doi = {10.1007/978-3-642-32955-5_7},\\n journal = {Springer Series in Surface Sciences}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Casolo,  S.\",\"Hornekær,  L., H.\"],\"urls\":{\"Website\":\"https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation\",\"type\":\"article\",\"year\":\"2012\",\"keywords\":\"Brownian motion,Fourier transforms,Laplace transforms,boson systems,harmonic oscillators,higher order statistics,master equation,mathematical operators\",\"pages\":\"144107\",\"volume\":\"137\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.4752078\",\"month\":\"10\",\"publisher\":\"American Institute of PhysicsAIP\",\"day\":\"12\",\"id\":\"c9b096ca-0534-3662-9f02-1fd2c5befbc8\",\"created\":\"2022-06-16T07:32:38.595Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T07:35:50.528Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"A reduced dynamics representation is introduced which is tailored to a hierarchical, Mori-chain type representation of a bath of harmonic oscillators which are linearly coupled to a subsystem. We c...\",\"bibtype\":\"article\",\"author\":\"Burghardt, Irene and Martinazzo, Rocco and Hughes, Keith H.\",\"doi\":\"10.1063/1.4752078\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"14\",\"bibtex\":\"@article{\\n title = {Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation},\\n type = {article},\\n year = {2012},\\n keywords = {Brownian motion,Fourier transforms,Laplace transforms,boson systems,harmonic oscillators,higher order statistics,master equation,mathematical operators},\\n pages = {144107},\\n volume = {137},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4752078},\\n month = {10},\\n publisher = {American Institute of PhysicsAIP},\\n day = {12},\\n id = {c9b096ca-0534-3662-9f02-1fd2c5befbc8},\\n created = {2022-06-16T07:32:38.595Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T07:35:50.528Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A reduced dynamics representation is introduced which is tailored to a hierarchical, Mori-chain type representation of a bath of harmonic oscillators which are linearly coupled to a subsystem. We c...},\\n bibtype = {article},\\n author = {Burghardt, Irene and Martinazzo, Rocco and Hughes, Keith H.},\\n doi = {10.1063/1.4752078},\\n journal = {The Journal of Chemical Physics},\\n number = {14}\\n}\",\"author_short\":[\"Burghardt,  I.\",\"Martinazzo,  R.\",\"Hughes,  K., H.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/462f0c83-b8d5-31df-686e-d78021ea52de/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.4752078\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012\",\"role\":\"author\",\"keyword\":[\"Brownian motion\",\"Fourier transforms\",\"Laplace transforms\",\"boson systems\",\"harmonic oscillators\",\"higher order statistics\",\"master equation\",\"mathematical operators\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction\",\"type\":\"article\",\"year\":\"2012\",\"keywords\":\"band structure,charge transfer states,electron-phonon interactions,fullerenes,interface phonons,organic compounds,vibronic states\",\"pages\":\"22A540\",\"volume\":\"137\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.4751486\",\"month\":\"9\",\"publisher\":\"American Institute of PhysicsAIP\",\"day\":\"19\",\"id\":\"c38f7d2d-e96a-393b-8a4e-5dfdb1c16c63\",\"created\":\"2022-06-16T07:33:02.708Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T07:35:50.405Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"Following up on our recent study of ultrafast charge separation at oligothiophene-fullerene interfaces [H. Tamura, I. Burghardt, and M. Tsukada, J. Phys. Chem. C 115, 10205 (2011)10.1021/jp203174e]...\",\"bibtype\":\"article\",\"author\":\"Tamura, Hiroyuki and Martinazzo, Rocco and Ruckenbauer, Matthias and Burghardt, Irene\",\"doi\":\"10.1063/1.4751486\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"22\",\"bibtex\":\"@article{\\n title = {Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction},\\n type = {article},\\n year = {2012},\\n keywords = {band structure,charge transfer states,electron-phonon interactions,fullerenes,interface phonons,organic compounds,vibronic states},\\n pages = {22A540},\\n volume = {137},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4751486},\\n month = {9},\\n publisher = {American Institute of PhysicsAIP},\\n day = {19},\\n id = {c38f7d2d-e96a-393b-8a4e-5dfdb1c16c63},\\n created = {2022-06-16T07:33:02.708Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T07:35:50.405Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Following up on our recent study of ultrafast charge separation at oligothiophene-fullerene interfaces [H. Tamura, I. Burghardt, and M. Tsukada, J. Phys. Chem. C 115, 10205 (2011)10.1021/jp203174e]...},\\n bibtype = {article},\\n author = {Tamura, Hiroyuki and Martinazzo, Rocco and Ruckenbauer, Matthias and Burghardt, Irene},\\n doi = {10.1063/1.4751486},\\n journal = {The Journal of Chemical Physics},\\n number = {22}\\n}\",\"author_short\":[\"Tamura,  H.\",\"Martinazzo,  R.\",\"Ruckenbauer,  M.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/25a5a0d4-754d-47c9-2378-a7eaca3b017a/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.4751486\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012\",\"role\":\"author\",\"keyword\":[\"band structure\",\"charge transfer states\",\"electron-phonon interactions\",\"fullerenes\",\"interface phonons\",\"organic compounds\",\"vibronic states\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics\",\"type\":\"article\",\"year\":\"2012\",\"pages\":\"11406-11413\",\"volume\":\"116\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/jp3064504\",\"month\":\"11\",\"publisher\":\"American Chemical Society\",\"day\":\"26\",\"id\":\"60984fd8-c115-34e9-897a-d7c918c4f297\",\"created\":\"2022-06-16T07:33:27.728Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T07:35:50.427Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left uncorrelated. The resulting approach scales linearly with the bath dimensions and allows us to easily access recurrence times much longer than usually possible, at a very small computational cost. Test calculations for model atom-surface problems show that the system dynamics is correctly reproduced in the relevant time window, and quantitative agreement is attained for energy relaxation and sticking, particularly in non-Markovian environments. These results pave the way for tackling realistic system-bath quantum dynamical problems on the picosecond scale. © 2012 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, M. and Tantardini, G. F. and Hughes, K. H. and Martinazzo, R. and Burghardt, I.\",\"doi\":\"10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"46\",\"bibtex\":\"@article{\\n title = {Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics},\\n type = {article},\\n year = {2012},\\n pages = {11406-11413},\\n volume = {116},\\n websites = {https://pubs.acs.org/doi/full/10.1021/jp3064504},\\n month = {11},\\n publisher = {American Chemical Society},\\n day = {26},\\n id = {60984fd8-c115-34e9-897a-d7c918c4f297},\\n created = {2022-06-16T07:33:27.728Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T07:35:50.427Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left uncorrelated. The resulting approach scales linearly with the bath dimensions and allows us to easily access recurrence times much longer than usually possible, at a very small computational cost. Test calculations for model atom-surface problems show that the system dynamics is correctly reproduced in the relevant time window, and quantitative agreement is attained for energy relaxation and sticking, particularly in non-Markovian environments. These results pave the way for tackling realistic system-bath quantum dynamical problems on the picosecond scale. © 2012 American Chemical Society.},\\n bibtype = {article},\\n author = {Bonfanti, M. and Tantardini, G. F. and Hughes, K. H. and Martinazzo, R. and Burghardt, I.},\\n doi = {10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG},\\n journal = {Journal of Physical Chemistry A},\\n number = {46}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Tantardini,  G., F.\",\"Hughes,  K., H.\",\"Martinazzo,  R.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/533972b1-e4dd-6155-144c-261b512bbbce/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/jp3064504\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath\",\"type\":\"article\",\"year\":\"2012\",\"pages\":\"11118-11127\",\"volume\":\"116\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/jp304466u\",\"month\":\"11\",\"publisher\":\"American Chemical Society\",\"day\":\"26\",\"id\":\"0a09621f-3d06-3833-92f2-bad99e1ebe07\",\"created\":\"2022-06-16T07:33:52.198Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T07:35:50.576Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"We investigate the vibrational relaxation of a Morse oscillator, nonlinearly coupled to a finite-dimensional bath of harmonic oscillators at zero temperature, using two different approaches: Reduced dynamics with the help of the Lindblad formalism of reduced density matrix theory in combination with Fermi's Golden Rule, and exact dynamics (within the chosen model) with the multiconfiguration time-dependent Hartree (MCTDH) method. Two different models have been constructed, the situation where the bath spectrum is exactly resonant with the anharmonic oscillator transition frequencies, and the case for which the subsystem is slightly off-resonant with the environment. At short times, reduced dynamics calculations describe the relaxation process qualitatively well but fail to reproduce recurrences observed with MCTDH for longer times. Lifetimes of all the vibrational levels of the Morse oscillator have been calculated, and both Lindblad and MCTDH results show the same dependence of the lifetimes on the initial vibrational state quantum number. A prediction, which should be generic for adsorbate systems is a striking, sharp increase of lifetimes of the subsystem vibrational levels close to the dissociation limit. This is contradictory with harmonic/linear extrapolation laws, which predict a monotonic decrease of the lifetime with initial vibrational quantum number. © 2012 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Bouakline, Foudhil and Lüder, Franziska and Martinazzo, Rocco and Saalfrank, Peter\",\"doi\":\"10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG\",\"journal\":\"Journal of Physical Chemistry A\",\"number\":\"46\",\"bibtex\":\"@article{\\n title = {Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath},\\n type = {article},\\n year = {2012},\\n pages = {11118-11127},\\n volume = {116},\\n websites = {https://pubs.acs.org/doi/full/10.1021/jp304466u},\\n month = {11},\\n publisher = {American Chemical Society},\\n day = {26},\\n id = {0a09621f-3d06-3833-92f2-bad99e1ebe07},\\n created = {2022-06-16T07:33:52.198Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T07:35:50.576Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We investigate the vibrational relaxation of a Morse oscillator, nonlinearly coupled to a finite-dimensional bath of harmonic oscillators at zero temperature, using two different approaches: Reduced dynamics with the help of the Lindblad formalism of reduced density matrix theory in combination with Fermi's Golden Rule, and exact dynamics (within the chosen model) with the multiconfiguration time-dependent Hartree (MCTDH) method. Two different models have been constructed, the situation where the bath spectrum is exactly resonant with the anharmonic oscillator transition frequencies, and the case for which the subsystem is slightly off-resonant with the environment. At short times, reduced dynamics calculations describe the relaxation process qualitatively well but fail to reproduce recurrences observed with MCTDH for longer times. Lifetimes of all the vibrational levels of the Morse oscillator have been calculated, and both Lindblad and MCTDH results show the same dependence of the lifetimes on the initial vibrational state quantum number. A prediction, which should be generic for adsorbate systems is a striking, sharp increase of lifetimes of the subsystem vibrational levels close to the dissociation limit. This is contradictory with harmonic/linear extrapolation laws, which predict a monotonic decrease of the lifetime with initial vibrational quantum number. © 2012 American Chemical Society.},\\n bibtype = {article},\\n author = {Bouakline, Foudhil and Lüder, Franziska and Martinazzo, Rocco and Saalfrank, Peter},\\n doi = {10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG},\\n journal = {Journal of Physical Chemistry A},\\n number = {46}\\n}\",\"author_short\":[\"Bouakline,  F.\",\"Lüder,  F.\",\"Martinazzo,  R.\",\"Saalfrank,  P.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7e21fc22-66ad-7811-70e7-02793b2c774e/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/jp304466u\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"A few simple rules governing hydrogenation of graphene dots\",\"type\":\"article\",\"year\":\"2011\",\"keywords\":\"adsorption,binding energy,density functional theory,graphene,hydrogenation,tight-binding calculations\",\"pages\":\"164701\",\"volume\":\"135\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.3650693\",\"month\":\"10\",\"publisher\":\"American Institute of PhysicsAIP\",\"day\":\"24\",\"id\":\"999d5735-f275-3b76-8e69-2eb31df1cb2e\",\"created\":\"2022-06-16T07:36:58.022Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.535Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)—i.e., graphene dots with hydrogen-terminated edges—using density functional theory and correlated wavefunc...\",\"bibtype\":\"article\",\"author\":\"Bonfanti, M. and Casolo, S. and Tantardini, G. F. and Ponti, A. and Martinazzo, R.\",\"doi\":\"10.1063/1.3650693\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"16\",\"bibtex\":\"@article{\\n title = {A few simple rules governing hydrogenation of graphene dots},\\n type = {article},\\n year = {2011},\\n keywords = {adsorption,binding energy,density functional theory,graphene,hydrogenation,tight-binding calculations},\\n pages = {164701},\\n volume = {135},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3650693},\\n month = {10},\\n publisher = {American Institute of PhysicsAIP},\\n day = {24},\\n id = {999d5735-f275-3b76-8e69-2eb31df1cb2e},\\n created = {2022-06-16T07:36:58.022Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.535Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)—i.e., graphene dots with hydrogen-terminated edges—using density functional theory and correlated wavefunc...},\\n bibtype = {article},\\n author = {Bonfanti, M. and Casolo, S. and Tantardini, G. F. and Ponti, A. and Martinazzo, R.},\\n doi = {10.1063/1.3650693},\\n journal = {The Journal of Chemical Physics},\\n number = {16}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Ponti,  A.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7dbd89fa-dc26-36bb-4ea9-ab14ed3278ce/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.3650693\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011\",\"role\":\"author\",\"keyword\":[\"adsorption\",\"binding energy\",\"density functional theory\",\"graphene\",\"hydrogenation\",\"tight-binding calculations\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Unraveling a Brownian particle’s memory with effective mode chains\",\"type\":\"article\",\"year\":\"2011\",\"pages\":\"030102\",\"volume\":\"84\",\"websites\":\"https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102\",\"month\":\"9\",\"publisher\":\"American Physical Society\",\"day\":\"14\",\"id\":\"1ca2754d-c3cd-3d6b-b4b1-52fe9ea961d9\",\"created\":\"2022-06-16T07:43:19.656Z\",\"accessed\":\"2022-06-16\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.351Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"Memory effects in quantum dynamical processes involving structured environments are presently difficult, if not impossible, to investigate using standard approaches. Progress can be made by transforming the environmental variables to a suitable chain representation which effectively performs a Markovian embedding of the dynamics. Here, we show that this effective-mode chain representation provides a unique way of unraveling the memory kernel κ(t) as a function of time. Truncated or Markov-closed chains with n effective modes exactly reproduce κ(t) to the 4nth order in time, up to an irrelevant constant of order κ(0)/n. These favorable convergence properties pave the way for efficient quantum simulations of fast (non-Markovian) processes by reduced dynamical models. © 2011 American Physical Society.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Hughes, K. H. and Burghardt, I.\",\"doi\":\"10.1103/PhysRevE.84.030102\",\"journal\":\"Physical Review E\",\"number\":\"3\",\"bibtex\":\"@article{\\n title = {Unraveling a Brownian particle’s memory with effective mode chains},\\n type = {article},\\n year = {2011},\\n pages = {030102},\\n volume = {84},\\n websites = {https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102},\\n month = {9},\\n publisher = {American Physical Society},\\n day = {14},\\n id = {1ca2754d-c3cd-3d6b-b4b1-52fe9ea961d9},\\n created = {2022-06-16T07:43:19.656Z},\\n accessed = {2022-06-16},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.351Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Memory effects in quantum dynamical processes involving structured environments are presently difficult, if not impossible, to investigate using standard approaches. Progress can be made by transforming the environmental variables to a suitable chain representation which effectively performs a Markovian embedding of the dynamics. Here, we show that this effective-mode chain representation provides a unique way of unraveling the memory kernel κ(t) as a function of time. Truncated or Markov-closed chains with n effective modes exactly reproduce κ(t) to the 4nth order in time, up to an irrelevant constant of order κ(0)/n. These favorable convergence properties pave the way for efficient quantum simulations of fast (non-Markovian) processes by reduced dynamical models. © 2011 American Physical Society.},\\n bibtype = {article},\\n author = {Martinazzo, R. and Hughes, K. H. and Burghardt, I.},\\n doi = {10.1103/PhysRevE.84.030102},\\n journal = {Physical Review E},\\n number = {3}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Hughes,  K., H.\",\"Burghardt,  I.\"],\"urls\":{\"Website\":\"https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces\",\"type\":\"article\",\"year\":\"2011\",\"pages\":\"16680-16688\",\"volume\":\"13\",\"websites\":\"https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f\",\"month\":\"9\",\"publisher\":\"The Royal Society of Chemistry\",\"day\":\"6\",\"id\":\"5e49663f-fe45-3345-ae5a-d3945deaa824\",\"created\":\"2022-06-16T07:44:42.219Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.564Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"The exothermic, collinearly-dominated Eley–Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.\",\"bibtype\":\"article\",\"author\":\"Bonfanti, Matteo and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco\",\"doi\":\"10.1039/C1CP21900F\",\"journal\":\"Physical Chemistry Chemical Physics\",\"number\":\"37\",\"bibtex\":\"@article{\\n title = {Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces},\\n type = {article},\\n year = {2011},\\n pages = {16680-16688},\\n volume = {13},\\n websites = {https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f},\\n month = {9},\\n publisher = {The Royal Society of Chemistry},\\n day = {6},\\n id = {5e49663f-fe45-3345-ae5a-d3945deaa824},\\n created = {2022-06-16T07:44:42.219Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.564Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {The exothermic, collinearly-dominated Eley–Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.},\\n bibtype = {article},\\n author = {Bonfanti, Matteo and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\\n doi = {10.1039/C1CP21900F},\\n journal = {Physical Chemistry Chemical Physics},\\n number = {37}\\n}\",\"author_short\":[\"Bonfanti,  M.\",\"Casolo,  S.\",\"Tantardini,  G., F.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/595b7f68-0b48-85d3-5a1d-b9faa2c91ada/full_text.pdf.pdf\",\"Website\":\"https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure\",\"type\":\"article\",\"year\":\"2011\",\"websites\":\"undefined/state.item.id\",\"month\":\"3\",\"publisher\":\"IntechOpen\",\"day\":\"22\",\"id\":\"c0083758-a5b9-37ba-978e-029fa81b8540\",\"created\":\"2022-06-16T07:46:01.109Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.488Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call \\\"supergraphenes\\\") a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco\",\"doi\":\"10.5772/14118\",\"journal\":\"Physics and Applications of Graphene - Theory\",\"bibtex\":\"@article{\\n title = {The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure},\\n type = {article},\\n year = {2011},\\n websites = {undefined/state.item.id},\\n month = {3},\\n publisher = {IntechOpen},\\n day = {22},\\n id = {c0083758-a5b9-37ba-978e-029fa81b8540},\\n created = {2022-06-16T07:46:01.109Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.488Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call \\\"supergraphenes\\\") a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},\\n doi = {10.5772/14118},\\n journal = {Physics and Applications of Graphene - Theory}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Casolo,  S.\",\"Tantardini,  G., F.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3ac752ef-f128-ec7b-4479-05bc7d29b7e2/full_text.pdf.pdf\",\"Website\":\"undefined/state.item.id\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Band engineering in graphene with superlattices of substitutional defects\",\"type\":\"article\",\"year\":\"2011\",\"pages\":\"3250-3256\",\"volume\":\"115\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/jp109741s\",\"month\":\"3\",\"publisher\":\"American Chemical Society\",\"day\":\"3\",\"id\":\"8e492a9d-1f89-3a9d-ba6d-39c1da6bbecf\",\"created\":\"2022-06-16T07:47:14.509Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.693Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"We investigate graphene superlattices of nitrogen and boron substitutional defects. Using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D6h superlattices) or open a band gap (D3h). Relevant band parameters (carrier effective masses, group velocities, and gaps, when present) are found to depend on the superlattice constant n as 1/np where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying a few superlattice parameters. © 2011 American Chemical Society.\",\"bibtype\":\"article\",\"author\":\"Casolo, S. and Martinazzo, R. and Tantardini, G. F.\",\"doi\":\"10.1021/JP109741S/SUPPL_FILE/JP109741S_SI_001.PDF\",\"journal\":\"Journal of Physical Chemistry C\",\"number\":\"8\",\"bibtex\":\"@article{\\n title = {Band engineering in graphene with superlattices of substitutional defects},\\n type = {article},\\n year = {2011},\\n pages = {3250-3256},\\n volume = {115},\\n websites = {https://pubs.acs.org/doi/full/10.1021/jp109741s},\\n month = {3},\\n publisher = {American Chemical Society},\\n day = {3},\\n id = {8e492a9d-1f89-3a9d-ba6d-39c1da6bbecf},\\n created = {2022-06-16T07:47:14.509Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.693Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We investigate graphene superlattices of nitrogen and boron substitutional defects. Using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D6h superlattices) or open a band gap (D3h). Relevant band parameters (carrier effective masses, group velocities, and gaps, when present) are found to depend on the superlattice constant n as 1/np where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying a few superlattice parameters. © 2011 American Chemical Society.},\\n bibtype = {article},\\n author = {Casolo, S. and Martinazzo, R. and Tantardini, G. 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The microscopic Hamiltonian has been chosen so that...\",\"bibtype\":\"article\",\"author\":\"Lpez-Lpez, S. and Martinazzo, R. and Nest, M.\",\"doi\":\"10.1063/1.3556940\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"9\",\"bibtex\":\"@article{\\n title = {Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method},\\n type = {article},\\n year = {2011},\\n keywords = {harmonic oscillators,quantum theory},\\n pages = {094102},\\n volume = {134},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3556940},\\n month = {3},\\n publisher = {American Institute of PhysicsAIP},\\n day = {1},\\n id = {ad760d44-2efd-30b5-aaa8-10fb9e9c2869},\\n created = {2022-06-16T07:49:05.950Z},\\n accessed = {2022-06-16},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.210Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {In this paper, we present benchmark results for dissipative dynamics of a harmonic oscillator coupled to an anharmonic bath of Morse oscillators. 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Here we show, by an explicit construction, how this can be done for the dynamics of a Brownian particle obey...\",\"bibtype\":\"article\",\"author\":\"Martinazzo, R. and Vacchini, B. and Hughes, K. H. and Burghardt, I.\",\"doi\":\"10.1063/1.3532408\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"1\",\"bibtex\":\"@article{\\n title = {Communication: Universal Markovian reduction of Brownian particle dynamics},\\n type = {article},\\n year = {2011},\\n keywords = {Brownian motion,Markov processes,differential equations},\\n pages = {011101},\\n volume = {134},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3532408},\\n month = {1},\\n publisher = {American Institute of PhysicsAIP},\\n day = {3},\\n id = {095d79f2-df1f-3e99-96b8-4551937cf82f},\\n created = {2022-06-16T07:52:44.385Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.224Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Non-Markovian processes can often be turned Markovian by enlarging the set of variables. 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H. and Burghardt, I.},\\n doi = {10.1063/1.3532408},\\n journal = {The Journal of Chemical Physics},\\n number = {1}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Vacchini,  B.\",\"Hughes,  K., H.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1dc3f387-75ea-628b-3718-79d5cafc8f9e/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.3532408\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011\",\"role\":\"author\",\"keyword\":[\"Brownian motion\",\"Markov processes\",\"differential equations\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Generalized CC-TDSCF and LCSA: The system-energy representation\",\"type\":\"article\",\"year\":\"2011\",\"keywords\":\"Hilbert spaces,SCF calculations,eigenvalues and eigenfunctions,wave functions\",\"pages\":\"014102\",\"volume\":\"134\",\"websites\":\"https://aip.scitation.org/doi/abs/10.1063/1.3518418\",\"month\":\"1\",\"publisher\":\"American Institute of PhysicsAIP\",\"day\":\"5\",\"id\":\"d8aaf220-4914-3948-b38b-ffd6b6fa2c61\",\"created\":\"2022-06-16T07:58:34.149Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.778Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gain...\",\"bibtype\":\"article\",\"author\":\"López-López, Sergio and Nest, Mathias and Martinazzo, Rocco\",\"doi\":\"10.1063/1.3518418\",\"journal\":\"The Journal of Chemical Physics\",\"number\":\"1\",\"bibtex\":\"@article{\\n title = {Generalized CC-TDSCF and LCSA: The system-energy representation},\\n type = {article},\\n year = {2011},\\n keywords = {Hilbert spaces,SCF calculations,eigenvalues and eigenfunctions,wave functions},\\n pages = {014102},\\n volume = {134},\\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3518418},\\n month = {1},\\n publisher = {American Institute of PhysicsAIP},\\n day = {5},\\n id = {d8aaf220-4914-3948-b38b-ffd6b6fa2c61},\\n created = {2022-06-16T07:58:34.149Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.778Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gain...},\\n bibtype = {article},\\n author = {López-López, Sergio and Nest, Mathias and Martinazzo, Rocco},\\n doi = {10.1063/1.3518418},\\n journal = {The Journal of Chemical Physics},\\n number = {1}\\n}\",\"author_short\":[\"López-López,  S.\",\"Nest,  M.\",\"Martinazzo,  R.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/066528eb-4ee3-bcd5-19ef-643aae50647a/full_text.pdf.pdf\",\"Website\":\"https://aip.scitation.org/doi/abs/10.1063/1.3518418\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011\",\"role\":\"author\",\"keyword\":[\"Hilbert spaces\",\"SCF calculations\",\"eigenvalues and eigenfunctions\",\"wave functions\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine\",\"type\":\"article\",\"year\":\"2010\",\"keywords\":\"Conical intersections,Quantum dynamics,Spectral density,System-bath dynamics\",\"pages\":\"21-29\",\"volume\":\"377\",\"month\":\"11\",\"publisher\":\"North-Holland\",\"day\":\"25\",\"id\":\"b08c890c-5fe9-39b7-9aad-35d46b4bdd5a\",\"created\":\"2022-06-16T07:59:42.542Z\",\"accessed\":\"2022-06-16\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.357Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S 2-S1 conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed. © 2010 Elsevier B.V. All rights reserved.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Hughes, Keith H. and Martelli, Fausto and Burghardt, Irene\",\"doi\":\"10.1016/J.CHEMPHYS.2010.08.010\",\"journal\":\"Chemical Physics\",\"number\":\"1-3\",\"bibtex\":\"@article{\\n title = {Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine},\\n type = {article},\\n year = {2010},\\n keywords = {Conical intersections,Quantum dynamics,Spectral density,System-bath dynamics},\\n pages = {21-29},\\n volume = {377},\\n month = {11},\\n publisher = {North-Holland},\\n day = {25},\\n id = {b08c890c-5fe9-39b7-9aad-35d46b4bdd5a},\\n created = {2022-06-16T07:59:42.542Z},\\n accessed = {2022-06-16},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.357Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S 2-S1 conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed. © 2010 Elsevier B.V. All rights reserved.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Hughes, Keith H. and Martelli, Fausto and Burghardt, Irene},\\n doi = {10.1016/J.CHEMPHYS.2010.08.010},\\n journal = {Chemical Physics},\\n number = {1-3}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Hughes,  K., H.\",\"Martelli,  F.\",\"Burghardt,  I.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7d5f427c-4894-23b9-69cd-de5ce500cf1e/full_text.pdf.pdf\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010\",\"role\":\"author\",\"keyword\":[\"Conical intersections\",\"Quantum dynamics\",\"Spectral density\",\"System-bath dynamics\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Symmetry-induced band-gap opening in graphene superlattices\",\"type\":\"article\",\"year\":\"2010\",\"pages\":\"245420\",\"volume\":\"81\",\"websites\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420\",\"month\":\"6\",\"publisher\":\"American Physical Society\",\"day\":\"16\",\"id\":\"73a388a3-7678-3c89-bf32-349a50c10f82\",\"created\":\"2022-06-16T08:00:39.822Z\",\"accessed\":\"2022-06-16\",\"file_attached\":false,\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-06-16T08:03:38.510Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":false,\"hidden\":false,\"private_publication\":false,\"abstract\":\"We study n×n honeycomb superlattices of defects in graphene. The considered defects are missing pz orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments and electronic-structure calculations we show that it is possible to open a band gap without breaking graphene point symmetry. This has the advantage that new Dirac cones appear right close to the gapped region. We find that the induced gaps have an approximate square-root dependence on the defect concentration x=1/ n2 and compare favorably with those found in nanoribbons at the same length scale. © 2010 The American Physical Society.\",\"bibtype\":\"article\",\"author\":\"Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco\",\"doi\":\"10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM\",\"journal\":\"Physical Review B - Condensed Matter and Materials Physics\",\"number\":\"24\",\"bibtex\":\"@article{\\n title = {Symmetry-induced band-gap opening in graphene superlattices},\\n type = {article},\\n year = {2010},\\n pages = {245420},\\n volume = {81},\\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420},\\n month = {6},\\n publisher = {American Physical Society},\\n day = {16},\\n id = {73a388a3-7678-3c89-bf32-349a50c10f82},\\n created = {2022-06-16T08:00:39.822Z},\\n accessed = {2022-06-16},\\n file_attached = {false},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-06-16T08:03:38.510Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {false},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {We study n×n honeycomb superlattices of defects in graphene. The considered defects are missing pz orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments and electronic-structure calculations we show that it is possible to open a band gap without breaking graphene point symmetry. This has the advantage that new Dirac cones appear right close to the gapped region. We find that the induced gaps have an approximate square-root dependence on the defect concentration x=1/ n2 and compare favorably with those found in nanoribbons at the same length scale. © 2010 The American Physical Society.},\\n bibtype = {article},\\n author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},\\n doi = {10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM},\\n journal = {Physical Review B - Condensed Matter and Materials Physics},\\n number = {24}\\n}\",\"author_short\":[\"Martinazzo,  R.\",\"Casolo,  S.\",\"Tantardini,  G., F.\"],\"urls\":{\"Website\":\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010\",\"role\":\"author\",\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"},{\"title\":\"Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy\",\"type\":\"article\",\"year\":\"2022\",\"keywords\":\"PAHs,astrochemistry,catalysis,cosmochemistry,forsterite,fullerene,periodic DFT-D4\",\"websites\":\"https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084\",\"month\":\"7\",\"publisher\":\"American Chemical Society\",\"day\":\"27\",\"id\":\"0954ff7f-f7ec-3c9b-a046-5e0acbcf7a14\",\"created\":\"2022-07-28T18:12:20.486Z\",\"accessed\":\"2022-07-28\",\"file_attached\":\"true\",\"profile_id\":\"58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"last_modified\":\"2022-07-28T18:32:40.311Z\",\"read\":false,\"starred\":false,\"authored\":\"true\",\"confirmed\":\"true\",\"hidden\":false,\"private_publication\":false,\"abstract\":\"Understanding how to catalytically break the C–H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astro...\",\"bibtype\":\"article\",\"author\":\"Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Kate, Inge Loes ten and Tielens, Alexander G. 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M.\",\"doi\":\"10.1021/ACSEARTHSPACECHEM.2C00084\",\"journal\":\"ACS Earth and Space Chemistry\",\"bibtex\":\"@article{\\n title = {Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy},\\n type = {article},\\n year = {2022},\\n keywords = {PAHs,astrochemistry,catalysis,cosmochemistry,forsterite,fullerene,periodic DFT-D4},\\n websites = {https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084},\\n month = {7},\\n publisher = {American Chemical Society},\\n day = {27},\\n id = {0954ff7f-f7ec-3c9b-a046-5e0acbcf7a14},\\n created = {2022-07-28T18:12:20.486Z},\\n accessed = {2022-07-28},\\n file_attached = {true},\\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\\n last_modified = {2022-07-28T18:32:40.311Z},\\n read = {false},\\n starred = {false},\\n authored = {true},\\n confirmed = {true},\\n hidden = {false},\\n private_publication = {false},\\n abstract = {Understanding how to catalytically break the C–H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astro...},\\n bibtype = {article},\\n author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Kate, Inge Loes ten and Tielens, Alexander G. G. M.},\\n doi = {10.1021/ACSEARTHSPACECHEM.2C00084},\\n journal = {ACS Earth and Space Chemistry}\\n}\",\"author_short\":[\"Campisi,  D.\",\"Lamberts,  T.\",\"Dzade,  N., Y.\",\"Martinazzo,  R.\",\"Kate,  I., L., t.\",\"Tielens,  A., G., G., M.\"],\"urls\":{\"Paper\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/151129ac-bc7c-8d13-4b37-3c90cd6d8a6e/full_text.pdf.pdf\",\"Website\":\"https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084\"},\"biburl\":\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372\",\"bibbaseid\":\"campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022\",\"role\":\"author\",\"keyword\":[\"PAHs\",\"astrochemistry\",\"catalysis\",\"cosmochemistry\",\"forsterite\",\"fullerene\",\"periodic DFT-D4\"],\"metadata\":{\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\"downloads\":0,\"html\":\"\"}],\n      metadata: {\"owner\":\"martinazzo,  r\",\"authorlinks\":{\"martinazzo,  r\":\"https://sites.unimi.it/cdtg/index.php\"}},\n      ownerID: \"kymAMkoxEaWPX9cgx\"\n    };\n  </script>\n\n  <script type=\"text/javascript\">\n  var site$;\n  if (typeof $ != 'undefined') {\n    console.log('existing jquery: storing and then restoring');\n    site$ = $;\n    $ = null;\n  }\n  </script>\n\n  <script src=\"https://ajax.googleapis.com/ajax/libs/jquery/2.2.4/jquery.min.js\">\n  </script>\n  <script type=\"text/javascript\">\n  if (site$) {\n    console.log('existing jquery: avoiding conflict and restoring');\n    bb$ = $.noConflict(true);\n    $ = site$;\n  } else {\n    bb$ = $;\n  }\n  </script>\n\n  <script src=\"//bibbase.org/js/bibbase.min.js\"\n          type=\"text/javascript\">\n  </script>\n\n  <script type=\"text/javascript\"\n          src=\"https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML\">\n  </script>\n  <script type=\"text/x-mathjax-config\">\n    MathJax.Hub.Config({tex2jax: {inlineMath: [['$','$'], ['\\\\(','\\\\)']]},\n                        skipTags: [\"body\"],\n                        processClass: \"bibbase_paper\"});\n  </script>\n\n  <style>\n  @media print {\n    .dontprint {\n        display: none !important;\n    }\n\n  .bibbase_group {\n    background-color: #E0E0E0;\n    font-style: italic;\n    font-size: larger;\n    text-shadow: 0px 0px 3px #FFFFFF;\n    border-radius: 4px 4px 4px 4px;\n    -moz-border-radius: 4px 4px 4px 4px;\n    -webkit-border-radius: 4px;\n    padding: 5px 40px 5px;\n    margin-top: 10px;\n    margin-bottom: 5px;\n    cursor: pointer;\n  }\n\n  .bibbase_paper {\n    margin-bottom: 5px;\n  }\n\n  }\n  </style>\n\n  \n  <div style=\"float: right; margin-right: 10px; margin-top: 10px; text-align: right; font-size: 12px\">\n    generated by\n    <a href=\"//bibbase.org\"\n       onclick=\"trackOutboundLink('bibbase', 'logo clicked', window.location.href, '//bibbase.org'); return false;\">\n      <img src=\"//bibbase.org/img/logo.svg\"\n           style=\"vertical-align: middle; margin-left: 3px; height: 16px;\"/\n           alt=\"bibbase.org\"\n           title=\"BibBase – The easiest way to maintain your publications page.\"\n        ></a>\n    \n  </div>\n  \n\n  <div id=\"bibbase_header\" class=\"dontprint\" style=\"\">\n\n    <ul class=\"nav nav-pills\" style=\"margin: 0px;\">\n\n      <li class=\"dropdown\" id=\"groupby_dropdown\">\n      <a class=\"dropdown-toggle\"\n         data-toggle=\"dropdown\"\n         href=\"#\">\n          Group by\n          <b class=\"caret\"></b>\n      </a>\n      <ul class=\"dropdown-menu\">\n        <li class=\"groupby year\"><a onclick=\"groupby('year')\">\n            Year</a>\n        </li>\n        <li class=\"groupby author\"><a onclick=\"groupby('author_short')\">\n            Author</a>\n        </li>\n        <li class=\"groupby type\"><a onclick=\"groupby('type')\">\n            Type</a>\n        </li>\n        <li class=\"groupby keyword\"><a onclick=\"groupby('keyword')\">\n            Keyword</a>\n        </li>\n        <li class=\"groupby downloads\"><a onclick=\"groupby('downloads')\">\n            Downloads</a>\n        </li>\n      </ul>\n      </li>\n\n\n      <li class=\"dropdown\" id=\"menu_dropdown\">\n      <a class=\"dropdown-toggle\"\n         data-toggle=\"dropdown\"\n         href=\"#\" alt=\"controls\">\n          <i class=\"fa fa-reorder\" alt=\"controls\"></i>\n          <b class=\"caret\"></b>\n      </a>\n      <ul class=\"dropdown-menu\">\n        <li>\n          <a onclick=\"toggleAll()\">\n            <i class=\"fa fa-chevron-down fa-fw\"></i> Expand/Collapse All\n          </a>\n        </li>\n        <li>\n          <a download=\"all.bib\" href=\"data:text/bibtex;base64,@article{
 title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case},
 type = {article},
 year = {2006},
 volume = {124},
 id = {d708c9af-2ee0-3557-98f9-b1715a176e1c},
 created = {2018-01-15T12:23:02.576Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.426Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a "product" and a "reagent" set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 Å2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen. © 2006 American Institute of Physics.},
 bibtype = {article},
 author = {Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1063/1.2177654},
 journal = {Journal of Chemical Physics},
 number = {12}
}

@article{
 title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case},
 type = {article},
 year = {2006},
 volume = {124},
 id = {113e4823-650b-3f85-8387-5144c8aac216},
 created = {2018-01-15T12:23:02.708Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.849Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 Å2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 Å2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite. © 2006 American Institute of Physics.},
 bibtype = {article},
 author = {Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1063/1.2177655},
 journal = {Journal of Chemical Physics},
 number = {12}
}

@article{
 title = {Testing wave packet dynamics in computing radiative association cross sections},
 type = {article},
 year = {2005},
 volume = {122},
 id = {f10eb4be-bbf6-3647-b77b-48931188b0ad},
 created = {2018-01-15T12:23:02.786Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.354Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li( 2 S)+H + →LiH + (X 2 Σ + )+γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10 -4 -5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.},
 bibtype = {article},
 author = {Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1063/1.1857476},
 journal = {Journal of Chemical Physics},
 number = {9}
}

@article{
 title = {Quantum effects in an exoergic, barrierless reaction at high collision energies},
 type = {article},
 year = {2005},
 volume = {109},
 id = {d9bb5ed1-89e3-3989-9734-d9615dd41a16},
 created = {2018-01-15T12:23:02.868Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.766Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen. © 2005 American Chemical Society.},
 bibtype = {article},
 author = {Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1021/jp053820c},
 journal = {Journal of Physical Chemistry A},
 number = {42}
}

@article{
 title = {The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics},
 type = {article},
 year = {2003},
 keywords = {Molecular chemistry,Quantum chemistry},
 volume = {384},
 id = {4ed848c3-8af1-33d6-badf-c120ba29184c},
 created = {2018-01-15T12:23:03.362Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.543Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {In this work we review the efforts made in the last 10 years to understand the neutral and ionic chemistry of LiH. The relevance of most of the studies on this subject is due to the possible importance of the LiH molecules and relative ions in the primordial universe chemistry. Although it is still not clear what could be the role of LiH in the early universe chemistry, since experimentally important data are indeed still missing and its relevance may be limited by the small abundance of Li molecular species that is thought to exist at the recombination era, it is already important from a fundamental point of view to gather the various results obtained up to now since, in our opinion, they are already able to shed light on a large portion of the gas-phase chemistry of LiH and of its positive ion. Most of the results that will be summarized here are theoretical and computational, intending to provide the present state of our knowledge on the relevant potential energy surfaces and dynamical processes which ensue from their features. © 2003 Elsevier B.V. All rights reserved.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},
 doi = {10.1016/S0370-1573(03)00243-6},
 journal = {Physics Reports},
 number = {3}
}

@article{
 title = {Nano-technology, theoretical chemistry and computational chemistry},
 type = {article},
 year = {2010},
 volume = {9},
 id = {ccbb755d-ec1b-313a-8e06-2a9823f2b685},
 created = {2018-01-15T12:23:03.423Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.396Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Tantardini, G.F. and Martinazzo, R. and Casolo, S.},
 journal = {Mondo Digitale},
 number = {3}
}

@article{
 title = {Understanding adsorption of hydrogen atoms on graphene},
 type = {article},
 year = {2009},
 volume = {130},
 id = {444b403c-786b-3fa3-87a4-e5555851af8d},
 created = {2018-01-15T12:23:03.496Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.436Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs. © 2009 American Institute of Physics.},
 bibtype = {article},
 author = {Casolo, S. and Løvvik, O.M. and Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1063/1.3072333},
 journal = {Journal of Chemical Physics},
 number = {5}
}

@article{
 title = {Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case},
 type = {article},
 year = {2004},
 volume = {120},
 id = {9f95c7c5-3ec3-3736-8e64-66aef7b88926},
 created = {2018-01-15T12:23:03.681Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.786Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The scattering of a projectile hydrogen atom off a target hydrogen atom adsorbed on the Ni(100) surface was studied. Both the rigid and the moving surface cases were considered and the results were compared over a wide range of collision energies and for different aiming cells. Particular attention was paid to the process of energy transfer while studying the collision system in the presence of an explicit thermal bath. The problems associated with the use of PBCs were approximately solved by breaking the dynamics into two steps.},
 bibtype = {article},
 author = {Martinazzo, R. and Assoni, S. and Marinoni, G. and Tantardini, G.F.},
 doi = {10.1063/1.1695316},
 journal = {Journal of Chemical Physics},
 number = {18}
}

@article{
 title = {A local coherent-state approximation to system-bath quantum dynamics},
 type = {article},
 year = {2006},
 volume = {125},
 id = {bf04394e-d4f4-331e-b3ea-1a8bbe934ed4},
 created = {2018-01-15T12:23:03.910Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:40.985Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrödinger- Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. © 2006 American Institute of Physics.},
 bibtype = {article},
 author = {Martinazzo, R. and Nest, M. and Saalfrank, P. and Tantardini, G.F.},
 doi = {10.1063/1.2362821},
 journal = {Journal of Chemical Physics},
 number = {19}
}

@article{
 title = {A modified variable-phase algorithm for multichannel scattering with long-range potentials},
 type = {article},
 year = {2003},
 volume = {151},
 id = {86da04e0-aea1-3eed-b46e-2309b091f548},
 created = {2018-01-15T12:23:04.103Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.668Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A new Variable-Phase (VP) algorithm for solving the close coupled equations of inelastic scattering in atom-molecule collisions driven by a strong long range potential is presented. The proposed method allows for a rigorous, gradual reduction of the number of closed channels during the outward propagation of the solution of the VP equations. In this way it allows a considerable saving of CPU time when dealing with strong, long-range potentials. A further saving of computational time is achieved by the use of a zero order effective potential in the reference problem which avoids the calculation of the computationally expensive Bessel functions. The K matrix version of the VP equations are solved with a standard Runge-Kutta integrator with adaptive step size. The low-energy, rotational excitation process in the LiH-H + system is used to test the resulting algorithm and we show that the present method once applied to long-range interactions, can be orders of magnitude faster than the widely used, adaptive-step size LogDerivative/Airy propagator while keeping the same level of accuracy. © 2002 Elsevier Science B.V. All rights reserved.},
 bibtype = {article},
 author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A.},
 doi = {10.1016/S0010-4655(02)00737-3},
 journal = {Computer Physics Communications},
 number = {2}
}

@article{
 title = {Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system II. Collision-induced dissociation and collinear reaction dynamics of LiH<sup>+</sup>+H from quantum time dependent calculations},
 type = {article},
 year = {2001},
 volume = {105},
 id = {e1d7837e-7000-34be-9835-e4b099a9ce6c},
 created = {2018-01-15T12:23:04.305Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.549Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH + +H system. The reaction LiH + +H → H 2 +Li +  is adiabatically confined to the ground electronic state of the LiH 2 +  system and is highly exoergic (∼4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH +  reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},
 doi = {10.1021/jp012344x},
 journal = {Journal of Physical Chemistry A},
 number = {49}
}

@article{
 title = {Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions},
 type = {article},
 year = {2003},
 volume = {119},
 id = {026629f9-35be-3aaf-9ca6-c588c5147867},
 created = {2018-01-15T12:23:04.395Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.360Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Accurate ab initio energy values for the LiH 2 + system was computed and fitted. Focus was on the two lowest lying electronic states which are found well separated in energy and therefore can be reated rather realistically as being adiabatical. As a result, the LiH/LiH + exoergic, depletion reactions were characterized in detail.},
 bibtype = {article},
 author = {Martinazzo, R. and Tantardini, G.F. and Bodo, E. and Gianturco, F.A.},
 doi = {10.1063/1.1621852},
 journal = {Journal of Chemical Physics},
 number = {21}
}

@article{
 title = {Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system I. Evaluation of the lower-lying electronic potentials for the collinear geometries},
 type = {article},
 year = {2001},
 volume = {105},
 id = {18570e99-9426-399c-89d6-c2ccbcb82944},
 created = {2018-01-15T12:23:04.822Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:43.252Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The reactive behavior of the [LiH 2 ] +  system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH + +H → Li + +H 2 , while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H +  → Li+H 2 + .},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},
 doi = {10.1021/jp0123435},
 journal = {Journal of Physical Chemistry A},
 number = {49}
}

@article{
 title = {Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions},
 type = {article},
 year = {2009},
 volume = {113},
 id = {693d6c60-06d8-3f7d-be61-4e5552c00313},
 created = {2018-01-15T12:23:04.915Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.280Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Eley - Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gasphase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3 × smaller than those for physisorbed ones. In particular, we find that H  2  formation cross sections out of chemically bound species decrease steadily when the temperature drops below ∼1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model. © 2009 American Chemical Society.},
 bibtype = {article},
 author = {Casolo, S. and Martinazzo, R. and Bonfanti, M. and Tantardini, G.F.},
 doi = {10.1021/jp9040265},
 journal = {Journal of Physical Chemistry A},
 number = {52}
}

@article{
 title = {Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH<inf>4</inf>system: A theoretical Investigation},
 type = {article},
 year = {2004},
 volume = {121},
 id = {97c404a0-c43f-368d-bbfd-a88515eb7de4},
 created = {2018-01-15T12:23:05.260Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.843Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {We determined two potential energy surfaces (PES) for the He-CH 4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. © 2004 American Institute of Physics.},
 bibtype = {article},
 author = {Calderoni, G. and Cargnoni, F. and Martinazzo, R. and Raimondi, M.},
 doi = {10.1063/1.1791111},
 journal = {Journal of Chemical Physics},
 number = {17}
}

@article{
 title = {Photoexcitation of LiH<inf>2</inf><sup>+</sup>from selected initial states: A time-dependent model},
 type = {article},
 year = {2002},
 volume = {117},
 id = {c66f5fe2-321a-3ff0-83a8-15d8699f564f},
 created = {2018-01-15T12:23:05.768Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.990Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A quantum time-dependent treatment was employed to model the photoexcitation of LiH 2 + . The study was carried out by monitoring the fragmentation probabilities, the final vibrational distributions of the molecular fragments, and the angular evolution of the wave functions of the complex on the excited electronic surface. The comparison between different initial conditions shed light on the microscopic mechanism of the energy redistribution, with reference to the angular coordinate providing efficient energy channeling during the evolution.},
 bibtype = {article},
 author = {Satta, M. and Bodo, E. and Martinazzo, R. and Gianturco, F.A.},
 doi = {10.1063/1.1482695},
 journal = {Journal of Chemical Physics},
 number = {1}
}

@article{
 title = {Possible reaction paths in the LiH2 + chemistry: A computational analysis of the interaction forces},
 type = {article},
 year = {2001},
 volume = {271},
 id = {a6846fe4-6eb7-3e00-868f-a83d53d83fb5},
 created = {2018-01-15T12:23:06.232Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.639Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH 2 + energetics is examined by looking at the various possible chemical channels producing LiH, LiH + , H 2 and H 2 + . An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes. © 2001 Elsevier Science B.V. All rights reserved.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},
 doi = {10.1016/S0301-0104(01)00424-4},
 journal = {Chemical Physics},
 number = {3}
}

@article{
 title = {Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential},
 type = {article},
 year = {2001},
 volume = {15},
 id = {47be5a7a-e501-3e2a-94a5-ff405ef501e2},
 created = {2018-01-15T12:23:06.321Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.638Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},
 doi = {10.1007/s100530170147},
 journal = {European Physical Journal D},
 number = {3}
}

@article{
 title = {Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH<inf>2</inf><sup>+</sup>system},
 type = {article},
 year = {2008},
 volume = {10},
 id = {6afdaf0d-8f4a-32e0-b286-8d9be40a40fd},
 created = {2018-01-15T12:23:06.405Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:43.046Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH 2 + system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H 2 and H 2 + formation occurring through LiH + + H and LiH + H + collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH + dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H 2 + → LiH + H + reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. © the Owner Societies.},
 bibtype = {article},
 author = {Pino, I. and Martinazzo, R. and Tantardini, G.F.},
 doi = {10.1039/b805750h},
 journal = {Physical Chemistry Chemical Physics},
 number = {36}
}

@article{
 title = {Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: study of the van der Waals complex He-CH<inf>4</inf>},
 type = {article},
 year = {2000},
 volume = {113},
 id = {6caa8aa8-1f5e-3b10-bb2e-a43e0e0530a1},
 created = {2018-01-15T12:23:06.603Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:40.975Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The potential surfaces of the He-CH 4 complex was studied by means of a general molecular orbital-valence bond (MO-VB) ab initio approach. Correlation contributions were determined using a very compact multistructure VB wave function. Further, a scheme for the intermediation generation of two virtual orbitals was devised.},
 bibtype = {article},
 author = {Specchio, R. and Famulari, A. and Martinazzo, R. and Raimondi, M.},
 doi = {10.1063/1.1287274},
 journal = {Journal of Chemical Physics},
 number = {16}
}

@article{
 title = {Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system},
 type = {article},
 year = {2007},
 volume = {111},
 id = {8fe8a7e7-819f-3469-9c4c-24e2b5f98406},
 created = {2018-01-15T12:23:07.305Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.828Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ± 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T = 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains. © 2007 American Chemical Society.},
 bibtype = {article},
 author = {Bonfanti, M. and Martinazzo, R. and Tantardini, G.F. and Ponti, A.},
 doi = {10.1021/jp070616b},
 journal = {Journal of Physical Chemistry C},
 number = {16}
}

@article{
 title = {Three-dimensional reactive surfaces for the LiH<inf>2</inf><sup>+</sup>system: An analysis of accurate ab initio results},
 type = {article},
 year = {2003},
 volume = {287},
 id = {68120832-2c30-3e85-beaa-107b8daefc60},
 created = {2018-01-15T12:23:08.318Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.595Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis. © 2002 Elsevier Science B.V. All rights reserved.},
 bibtype = {article},
 author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A. and Raimondi, M.},
 doi = {10.1016/S0301-0104(02)01021-2},
 journal = {Chemical Physics},
 number = {3}
}

@article{
 title = {Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system},
 type = {article},
 year = {2000},
 volume = {113},
 id = {0da890a7-c898-311e-81e0-44fe4c7c7ebd},
 created = {2018-01-15T12:23:08.419Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.102Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The rigid rotor surface for the LiH-He interaction was studied numerically. The study showed that the well depth and anisotropy of the new surface differ from the valence bond calculations. The performance of potential energy surfaces to generate quantum observables is examined. The two surfaces show small differences in their short-range repulsive anisotropy. They show larger differences in their well depths. The different behavior of their wells in supporting van der Waals bound states was examined.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Paesani, F. and Raimondi, M.},
 doi = {10.1063/1.1311801},
 journal = {Journal of Chemical Physics},
 number = {24}
}

@article{
 title = {A multireference valence bond approach to electronic excited states},
 type = {article},
 year = {2001},
 volume = {115},
 id = {aaea929a-fe6f-3c5a-b8fe-29f187bdefc9},
 created = {2018-01-15T12:23:09.256Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.906Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A multireference valence bond approach based on orthogonality conditions to ground state spin coupled (SC) orbitals was applied for the treatment of electronic excited states. Optimization of excited spin coupled wave functions was used to introduce correlation corrections in the excited state. The optimization was achieved using simple orthogonality constraints on the spin coupled orbitals.},
 bibtype = {article},
 author = {Martinazzo, R. and Famulari, A. and Raimondi, M. and Bodo, E. and Gianturco, F.A.},
 doi = {10.1063/1.1388043},
 journal = {Journal of Chemical Physics},
 number = {7}
}

@article{
 title = {Chemistry at surfaces: From ab initio structures to quantum dynamics},
 type = {article},
 year = {2007},
 keywords = {Adsorption and reaction at surfaces,Dynamical simulations,Dynamics at surfaces,Molecule surface interactions,Supercell DFT calculations},
 volume = {117},
 id = {d2435e81-02bb-35ff-954e-6bd752a63e3d},
 created = {2018-01-15T12:23:09.542Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:43.048Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chemistry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed. © Springer-Verlag 2007.},
 bibtype = {article},
 author = {Lanzani, G. and Martinazzo, R. and Materzanini, G. and Pino, I. and Tantardini, G.F.},
 doi = {10.1007/s00214-006-0201-6},
 journal = {Theoretical Chemistry Accounts},
 number = {5-6}
}

@book{
 title = {Recent developments of the SCVB method},
 type = {book},
 year = {2002},
 source = {Theoretical and Computational Chemistry},
 volume = {10},
 id = {2a8b0c5e-5065-3b44-bb72-3775d4a91035},
 created = {2018-01-15T12:23:09.778Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:40.818Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB) form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recent developments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.},
 bibtype = {book},
 author = {Sironi, M. and Raimondi, M. and Martinazzo, R. and Gianturco, F.A. and Cooper, D.L.}
}

@article{
 title = {Spatial energetics of protonated LiH: Lower-lying potential energy surfaces from valence bond calculations},
 type = {article},
 year = {2000},
 volume = {104},
 id = {54eb0f2e-162f-3e82-90a1-2d97e097cc89},
 created = {2018-01-15T12:23:09.987Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:42.178Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The detailed features of the interaction forces within the LiH 2 + triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH + ) and H + /H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH 2 + ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H + into LiH + + H is unlikely to take place during bimolecular collisions in a low-density medium. © 2000 American Chemical Society.},
 bibtype = {article},
 author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Forni, A. and Famulari, A. and Raimondi, M.},
 doi = {10.1021/jp0022510},
 journal = {Journal of Physical Chemistry A},
 number = {51}
}

@book{
 title = {A new wide band gap form of hydrogenated graphene},
 type = {book},
 year = {2012},
 source = {Carbon Nanostructures},
 keywords = {Dirac cone,Frenkel exciton,Graphene face,High symmetry point,Perturbation theory calculation},
 issue = {9783642206436},
 id = {9d224285-df57-3ebb-b48f-cc83762fb7f4},
 created = {2018-05-03T23:29:21.059Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.620Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {© 2012, Springer-Verlag Berlin Heidelberg. We propose a new form of partially hydrogenated graphene in which hydrogen atoms lay in para position to each other, forming a honeycomb-shaped superlattice. This arrangement is shown to be favored by progressive preferential sticking events, while its particular lattice symmetry guarantees the presence of a wide band gap. With the help of first principles DFT and many-body calculations we find this structure to be an insulator, similarly to graphane.},
 bibtype = {book},
 author = {Casolo, S. and Tantardini, G.F. and Martinazzo, R.},
 doi = {10.1007/978-3-642-20644-3_5}
}

@book{
 title = {The effect of atomic-scale defects on graphene electronic structure},
 type = {book},
 year = {2012},
 source = {Carbon Nanostructures},
 keywords = {Atom beam,Bipartite system,Dirac cone,Favoured configuration,Substitutional dopant},
 issue = {9783642206436},
 id = {303c771b-2f7d-3cd8-87db-12b174fed9da},
 created = {2018-05-04T01:57:35.050Z},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T13:55:41.109Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {© 2012, Springer-Verlag Berlin Heidelberg. Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This feature, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we focus on those basic features of atomic-scale defects that can be useful for material design. Starting with isolated p z defects, we analyse the electronic structure of the defective substrate and how it determines the chemical reactivity towards adsorption (chemisorption) of atomic/molecular species. This is shown to produce non-random arrangement of adatoms on the surfaces. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In particular, we show that arranging defects to form honeycomb-shaped superlattices (what we may call “supergraphenes”) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gap region. These possible structures might find important technological applications in the development of graphene-based logic transistors.},
 bibtype = {book},
 author = {Martinazzo, R. and Casolo, S. and Tantardini, G.F.},
 doi = {10.1007/978-3-642-20644-3_16}
}

@article{
 title = {Local-in-Time Error in Variational Quantum Dynamics},
 type = {article},
 year = {2020},
 pages = {150601},
 volume = {124},
 websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601},
 month = {4},
 publisher = {American Physical Society},
 day = {17},
 id = {2cac1640-e9a6-3b36-b76a-4673e0d3e2ed},
 created = {2022-06-07T10:34:17.763Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:38:43.220Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The McLachlan "minimum-distance" principle for optimizing approximate solutions of the time-dependent Schrödinger equation is revisited, with a focus on the local-in-time error accompanying the variational solutions. Simple, exact expressions are provided for this error, which are then evaluated in illustrative cases, notably the widely used mean-field approach and the adiabatic quantum molecular dynamics. Based on these findings, we demonstrate the rigorous formulation of an adaptive scheme that resizes on the fly the underlying variational manifold and, hence, optimizes the overall computational cost of a quantum dynamical simulation. Such adaptive schemes are a crucial requirement for devising and applying direct quantum dynamical methods to molecular and condensed-phase problems.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM},
 journal = {Physical Review Letters},
 number = {15}
}

@article{
 title = {Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge},
 type = {article},
 year = {2020},
 keywords = {Energy eigenstates,Lattice models,Lower bound,Quantum chemistry},
 pages = {16181-16186},
 volume = {117},
 websites = {https://github.com/rocco-martinazzo/LowerBounds.y},
 month = {7},
 publisher = {National Academy of Sciences},
 day = {14},
 id = {e4b74591-5303-3050-bf0c-2a9b5a053022},
 created = {2022-06-07T10:37:08.663Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.306Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276–293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple’s lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple’s result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz’s upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Pollak, Eli},
 doi = {10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF},
 journal = {Proceedings of the National Academy of Sciences of the United States of America},
 number = {28}
}

@article{
 title = {Self-consistent theory of lower bounds for eigenvalues},
 type = {article},
 year = {2020},
 pages = {244110},
 volume = {152},
 websites = {https://aip.scitation.org/doi/abs/10.1063/5.0009436},
 month = {6},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {23},
 id = {53849492-2f3f-388f-aaaa-bd1a03f8dfa9},
 created = {2022-06-07T10:37:30.655Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.203Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A rigorous practically applicable theory is presented for obtaining lower bounds to eigenvalues of Hermitian operators, whether the ground state or excited states. Algorithms are presented for comp...},
 bibtype = {article},
 author = {Pollak, Eli and Martinazzo, Rocco},
 doi = {10.1063/5.0009436},
 journal = {The Journal of Chemical Physics},
 number = {24}
}

@article{
 title = {Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials},
 type = {article},
 year = {2020},
 keywords = {AIE,OLEDs,benzodithiophenes,blue emitters,host materials,silanes},
 pages = {2001018},
 volume = {8},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018},
 month = {11},
 publisher = {John Wiley & Sons, Ltd},
 day = {1},
 id = {4fe2f3cd-0ffa-3a0d-9ab4-00e7956e4539},
 created = {2022-06-07T10:37:50.646Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.361Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A novel class of benzo[1,2-b:4,3-b′]dithienyl (BDT) silanes 1–3 in which a tetrahedral silicon atom connects two BDT units is developed as high triplet energy 3D-host. The photophysical and electrochemical properties of these structures are investigated, demonstrating that the peculiar features of the constituting BDT units are preserved in the corresponding silanes. All compounds display deep UV absorption (Eg = 4.10–3.52 eV) and fluorescent emission (300–400 nm for 1 and 2, and 350–450 nm for 3). Phosphorescence is observed at low temperature and the respective T1 states set at 2.65, 2.59, and 2.25 eV. Emission efficiency in solution is as high as 0.18 in 3. Compound 1 crystallizes in two monoclinic structures without relevant intra-inter-molecular contacts; both display similar and intriguing aggregation induced emission-like deep blue emission (390–397 nm) with quantum yield up to 13%. A blue and a green emissive organic light emitting diode devices are realized using silane 1 as semiconductive host material. The perfect sensitization of the green Ir(ppy)3 emitter results in a device which nicely compares, in terms of efficiency, with a standard one. The blue FIrpic emitter is instead only partially sensitized on account of the too closed triplets.},
 bibtype = {article},
 author = {Bossi, Alberto and Arnaboldi, Serena and Castellano, Carlo and Martinazzo, Rocco and Cauteruccio, Silvia},
 doi = {10.1002/ADOM.202001018},
 journal = {Advanced Optical Materials},
 number = {22}
}

@article{
 title = {Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method},
 type = {article},
 year = {2021},
 pages = {2770-2781},
 volume = {125},
 websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326},
 month = {4},
 publisher = {American Chemical Society},
 day = {8},
 id = {263eaf6f-a963-3ae2-8497-478aa9cf6e42},
 created = {2022-06-07T10:38:18.494Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.719Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the 010 forsterite (Mg2SiO4) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine 010 forsterite surface and with transition-metal cations (Fe2+ and Ni2+) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped 010 forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02-0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.},
 bibtype = {article},
 author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Ten Kate, Inge Loes and Tielens, Alexander G.G.M.},
 doi = {10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG},
 journal = {Journal of Physical Chemistry A},
 number = {13}
}

@article{
 title = {Lower Bounds for Coulombic Systems},
 type = {article},
 year = {2021},
 pages = {1535-1547},
 volume = {17},
 websites = {https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301},
 month = {3},
 publisher = {American Chemical Society},
 day = {9},
 id = {05262d9a-6fde-3c40-a9c9-607a935ad130},
 created = {2022-06-07T10:39:10.317Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.140Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {As of the writing of this paper, lower bounds are not a staple of quantum chemistry computations and for good reason. All previous attempts at applying lower bound theory to Coulombic systems led to lower bounds whose quality was inferior to the Ritz upper bounds so that their added value was minimal. Even our recent improvements upon Temple's lower bound theory were limited to Lanczos basis sets and these are not available to atoms and molecules due to the Coulomb singularity. In the present paper, we overcome these problems by deriving a rather simple eigenvalue equation whose roots, under appropriate conditions, give lower bounds which are competitive with the Ritz upper bounds. The input for the theory is the Ritz eigenvalues and their variances; there is no need to compute the full matrix of the squared Hamiltonian. Along the way, we present a Cauchy-Schwartz inequality which underlies many aspects of lower bound theory. We also show that within the matrix Hamiltonian theory used here, the methods of Lehmann and our recent self-consistent lower bound theory (J. Chem. Phys. 2020, 115, 244110) are identical. Examples include implementation to the hydrogen and helium atoms.},
 bibtype = {article},
 author = {Pollak, Eli and Martinazzo, Rocco},
 doi = {10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF},
 journal = {Journal of Chemical Theory and Computation},
 number = {3}
}

@article{
 title = {Comment on "Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions" [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)]},
 type = {article},
 year = {2021},
 pages = {234114},
 volume = {153},
 websites = {https://arxiv.org/abs/2102.12117v1},
 month = {2},
 day = {24},
 id = {4c80d3a1-e0ec-3684-8418-8ad712f95dc9},
 created = {2022-06-07T10:39:36.278Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.262Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The purpose of the present Comment is to point out the connection between an
approach to spawning and regularization that was recently introduced by D.
Mendive-Tapia and H.-D. Meyer [J. Chem. Phys. 153, 234114 (2020)] in the
context of the Multiconfiguration Time-Dependent Hartree (MCTDH) method, and
earlier work where adaptive variational quantum propagation based on the
Local-in-Time Error (LITE) was introduced [R. Martinazzo and I. Burghardt,
Phys. Rev. Lett. 124, 150601 (2020); arXiv:1907.00841 [quant-ph] (2019)].
Furthermore, we show that the LITE represents a gauge-invariant distance which
provides a natural, physically sound tool for adaptive quantum dynamics.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.48550/arxiv.2102.12117},
 journal = {J. Chem. Phys}
}

@article{
 title = {Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann's Method for Low-lying Eigenvalues},
 type = {article},
 year = {2021},
 keywords = {Ritz eigenvalues,Self-Consistent Lower Bound Theory (SCLBT),energy levels},
 websites = {https://doi.org/10.21203/rs.3.rs-492850/v1},
 id = {7f64dae5-5474-336e-921f-dde83067c9e2},
 created = {2022-06-07T10:39:52.406Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.131Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds.},
 bibtype = {article},
 author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},
 doi = {10.21203/rs.3.rs-492850/v1}
}

@article{
 title = {The Different Story of π Bonds},
 type = {article},
 year = {2021},
 keywords = {DFT,Hubbard,bending,multiple bonding,trans,π distortivity},
 pages = {3805},
 volume = {26},
 websites = {https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805},
 month = {6},
 publisher = {Multidisciplinary Digital Publishing Institute},
 day = {22},
 id = {6b809bb3-76db-399d-9608-b3ca46a11dd5},
 created = {2022-06-07T10:40:25.179Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.283Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.},
 bibtype = {article},
 author = {Cappelletti, Marco and Leccese, Mirko and Cococcioni, Matteo and Proserpio, Davide M. and Martinazzo, Rocco},
 doi = {10.3390/MOLECULES26133805},
 journal = {Molecules 2021, Vol. 26, Page 3805},
 number = {13}
}

@article{
 title = {Quantum Dynamics with Electronic Friction},
 type = {article},
 year = {2021},
 pages = {206002},
 volume = {128},
 websites = {http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002},
 month = {8},
 day = {5},
 id = {1291ec58-c5a7-3ee2-aa7e-06c3aef23330},
 created = {2022-06-07T10:40:39.503Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.369Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei are treated quantally. The ensuing equation of motion for the nuclear wavefunction is a non-linear Schr\"odinger equation including a friction term. The resulting friction kernel agrees with a previously derived mixed quantum-classical result by Dou, Miao \& Subotnik (\emphPhys. Rev. Lett. \textbf119, 046001 (2017)), except for a \emphpseudo-magnetic contribution in the latter that is here removed. More specifically, it is shown that the electron dynamics generally washes out the\emph gauge fields appearing in the adiabatic dynamics. However, at T=0 K, the \emphpseudo-magnetic force is fully re-established in the typical situation where the electrons respond rapidy on the slow time-scale of the nuclear dynamics (Markov limit). Hence, we predict Berry's phase effects to be observable also in the presence of electronic friction, and non-trivial geometric phases should be attainable for molecules on metallic magnetic surfaces.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1103/PhysRevLett.128.206002},
 journal = {Physical Review Letters},
 number = {20}
}

@article{
 title = {Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues},
 type = {article},
 year = {2021},
 keywords = {Applied mathematics,Chemical physics,Quantum chemistry},
 pages = {1-14},
 volume = {11},
 websites = {https://www.nature.com/articles/s41598-021-02473-y},
 month = {12},
 publisher = {Nature Publishing Group},
 day = {6},
 id = {6346d0d3-d7cf-36bd-8c66-a794edc2c3ab},
 created = {2022-06-07T10:41:06.652Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.147Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds. Lehmann presented a method that in principle optimizes Temple’s lower bounds with significantly improved results. We have recently formulated a Self-Consistent Lower Bound Theory (SCLBT), which improves upon Temple’s results. In this paper, we further improve the SCLBT and compare its quality with Lehmann’s theory. The Lánczos algorithm for constructing the Hamiltonian matrix simplifies Lehmann’s theory and is essential for the SCLBT method. Using two lattice Hamiltonians, we compared the improved SCLBT (iSCLBT) with its previous implementation as well as with Lehmann’s lower bound theory. The novel iSCLBT exhibits a significant improvement over the previous version. Both Lehmann’s theory and the SCLBT variants provide significantly better lower bounds than those obtained from Weinstein’s and Temple’s methods. Compared to each other, the Lehmann and iSCLBT theories exhibit similar performance in terms of the quality and convergence of the lower bounds. By increasing the number of states included in the calculations, the lower bounds are tighter and their quality becomes comparable with that of the Ritz upper bounds. Both methods are suitable for providing lower bounds for low-lying excited states as well. Compared to Lehmann’s theory, one of the advantages of the iSCLBT method is that it does not necessarily require the Weinstein lower bound for its initial input, but Ritz eigenvalue estimates can also be used. Especially owing to this property the iSCLBT method sometimes exhibits improved convergence compared to that of Lehmann’s lower bounds},
 bibtype = {article},
 author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},
 doi = {10.1038/s41598-021-02473-y},
 journal = {Scientific Reports 2021 11:1},
 number = {1}
}

@article{
 title = {Lower Bounds for Nonrelativistic Atomic Energies},
 type = {article},
 year = {2021},
 keywords = {Cauchy−Schwartz inequality,atomic energies,explicitly correlated Gaussians,lower bounds,two- and three-electron atoms},
 pages = {23-37},
 volume = {2},
 websites = {https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018},
 month = {1},
 publisher = {American Chemical Society},
 day = {26},
 id = {fabb104c-566f-3e72-addd-fc3ceb3b8f95},
 created = {2022-06-07T10:41:58.928Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.033Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation...},
 bibtype = {article},
 author = {Ireland, Robbie T. and Jeszenszki, Peter and Mátyus, Edit and Martinazzo, Rocco and Ronto, Miklos and Pollak, Eli},
 doi = {10.1021/ACSPHYSCHEMAU.1C00018},
 journal = {ACS Physical Chemistry Au},
 number = {1}
}

@article{
 title = {Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers},
 type = {article},
 year = {2022},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h},
 publisher = {The Royal Society of Chemistry},
 id = {90dc6301-d34e-368c-98a9-6e7a04e0fef4},
 created = {2022-06-07T10:42:23.595Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.182Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Two-dimensional electronic spectroscopy (2DES) signals for homo-oligomer J-aggregates are computed, with a focus on the role of structural change induced by low-frequency torsional modes along with quasi-stationary trapping effects induced by high-frequency polaronic modes. To this end, a model system is derived from an ab initio parametrized site-based Hamiltonian for oligothiophenes [Binder et al., Phys. Rev. Lett., 2018, 120, 227401]. To obtain a compact representation, we introduce a collective lattice mode whose vibronic coupling depends nonlinearly on the exciton density. As a result, an N-site model with a single polaronic mode and a single torsional mode is obtained. Further, a quantum-classical treatment is employed where the torsional mode is treated within a mean-field Ehrenfest-Langevin approximation. 2DES spectra are computed using the Equation-of-Motion Phase-Matching Approach (EOM-PMA) within a wavefunction description. It is seen that the spectra combine vibronic fine structure due to the polaronic mode and a dynamic Stokes shift due to torsional relaxation. The signatures of coherent effects and adiabatic evolution in the 2DES spectra are discussed.},
 bibtype = {article},
 author = {Brey, Dominik and Binder, Robert and Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1039/D2FD00014H},
 journal = {Faraday Discussions}
}

@article{
 title = {Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks},
 type = {article},
 year = {2022},
 pages = {111542},
 volume = {560},
 websites = {https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970},
 month = {8},
 publisher = {North-Holland},
 day = {1},
 id = {87678402-5f05-3260-bab2-a60df1d79c04},
 created = {2022-06-07T10:42:50.238Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.026Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Błasiak, Bartosz and Brey, Dominik and Koch, Werner and Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1016/J.CHEMPHYS.2022.111542},
 journal = {Chemical Physics}
}

@article{
 title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory},
 type = {article},
 year = {2022},
 pages = {194106},
 volume = {156},
 websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088399},
 month = {5},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {16},
 id = {40d48538-50e3-3071-ab5d-51f627a35142},
 created = {2022-06-07T10:43:13.622Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.136Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a...},
 bibtype = {article},
 author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},
 doi = {10.1063/5.0088399},
 journal = {The Journal of Chemical Physics},
 number = {19}
}

@article{
 title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications},
 type = {article},
 year = {2022},
 pages = {194107},
 volume = {156},
 websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088400},
 month = {5},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {17},
 id = {a56128b4-a66a-32b4-bd77-64da6d291451},
 created = {2022-06-07T10:43:35.985Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.013Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio elec...},
 bibtype = {article},
 author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},
 doi = {10.1063/5.0088400},
 journal = {The Journal of Chemical Physics},
 number = {19}
}

@article{
 title = {Quantum algorithms for grid-based variational time evolution},
 type = {article},
 year = {2022},
 websites = {https://arxiv.org/abs/2203.02521v1},
 month = {3},
 day = {4},
 id = {327c158d-698e-3722-91a6-debb0a593fbd},
 created = {2022-06-07T10:44:32.918Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.016Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The simulation of quantum dynamics calls for quantum algorithms working in
first quantized grid encodings. Here, we propose a variational quantum
algorithm for performing quantum dynamics in first quantization. In addition to
the usual reduction in circuit depth conferred by variational approaches, this
algorithm also enjoys several advantages compared to previously proposed ones.
For instance, variational approaches suffer from the need for a large number of
measurements. However, the grid encoding of first quantized Hamiltonians only
requires measuring in position and momentum bases, irrespective of the system
size. Their combination with variational approaches is therefore particularly
attractive. Moreover, heuristic variational forms can be employed to overcome
the limitation of the hard decomposition of Trotterized first quantized
Hamiltonians into quantum gates. We apply this quantum algorithm to the
dynamics of several systems in one and two dimensions. Our simulations exhibit
the previously observed numerical instabilities of variational time propagation
approaches. We show how they can be significantly attenuated through subspace
diagonalization at a cost of an additional $\mathcalO(MN^2)$ 2-qubit gates
where $M$ is the number of dimensions and $N^M$ is the total number of grid
points.},
 bibtype = {article},
 author = {Ollitrault, Pauline J and Jandura, Sven and Miessen, Alexander and Burghardt, Irene and Martinazzo, Rocco and Tacchino, Francesco and Tavernelli, Ivano},
 doi = {10.48550/arxiv.2203.02521}
}

@article{
 title = {Quantum Dynamics with Electronic Friction},
 type = {article},
 year = {2022},
 pages = {206002},
 volume = {128},
 websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002},
 month = {5},
 publisher = {American Physical Society},
 day = {20},
 id = {5b3a13b1-6376-3e54-b642-a9f8c0874d98},
 created = {2022-06-07T10:44:56.614Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.040Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1103/PhysRevLett.128.206002},
 journal = {Physical Review Letters},
 number = {20}
}

@article{
 title = {Quantum theory of electronic friction},
 type = {article},
 year = {2022},
 pages = {052215},
 volume = {105},
 websites = {https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215},
 month = {5},
 publisher = {American Physical Society},
 day = {20},
 id = {a5e761d1-4cfd-3ff8-849a-85b0b9ae969e},
 created = {2022-06-07T10:45:07.230Z},
 accessed = {2022-06-07},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-07T10:49:16.028Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1103/PhysRevA.105.052215},
 journal = {Physical Review A},
 number = {5}
}

@article{
 title = {Superhydrogenation of pentacene: the reactivity of zigzag-edges},
 type = {article},
 year = {2020},
 pages = {1557-1565},
 volume = {22},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e},
 month = {1},
 publisher = {The Royal Society of Chemistry},
 day = {22},
 id = {679e1d94-e76a-3364-a6ea-9f060289969e},
 created = {2022-06-07T13:52:43.117Z},
 accessed = {2022-06-07},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:19:54.186Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.},
 bibtype = {article},
 author = {Campisi, Dario and Simonsen, Frederik Doktor S. and Thrower, John D. and Jaganathan, Rijutha and Hornekær, Liv and Martinazzo, Rocco and Tielens, Alexander G.G.M.},
 doi = {10.1039/C9CP05440E},
 journal = {Physical Chemistry Chemical Physics},
 number = {3}
}

@article{
 title = {Dual-Route Hydrogenation of the Graphene/Ni Interface},
 type = {article},
 year = {2019},
 keywords = {Desorption,Graphene,Hydrogenation,Intercalation,Nickel,Storage},
 pages = {1828-1838},
 volume = {13},
 websites = {https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996},
 month = {2},
 publisher = {American Chemical Society},
 day = {26},
 id = {43f7389d-b0a0-32f1-a83c-468001a57378},
 created = {2022-06-08T07:24:06.894Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:26:01.808Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Nanostructured architectures based on graphene/metal interfaces might be efficiently exploited in hydrogen storage due to the attractive capability to provide adsorption sites both at the top side of graphene and at the metal substrate after intercalation. We combined in situ high-resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy with theoretical calculations to determine the arrangement of hydrogen atoms at the graphene/Ni(111) interface at room temperature. Our results show that at low coverage H atoms predominantly adsorb as monomers and that chemisorption saturates when â25% of the surface is hydrogenated. In parallel, with a much lower rate, H atoms intercalate below graphene and bind to Ni surface sites. Intercalation progressively destabilizes the C-H bonds and triggers the release of the hydrogen chemisorbed on graphene. Valence band and near-edge absorption spectroscopy demonstrate that the graphene layer is fully lifted when the Ni surface is saturated with H. Thermal programmed desorption was used to determine the stability of the hydrogenated interface. Whereas the H atoms chemisorbed on graphene remain unperturbed over a wide temperature range, the intercalated phase abruptly desorbs 50-100 K above room temperature.},
 bibtype = {article},
 author = {Lizzit, Daniel and Trioni, Mario I. and Bignardi, Luca and Lacovig, Paolo and Lizzit, Silvano and Martinazzo, Rocco and Larciprete, Rosanna},
 doi = {10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG},
 journal = {ACS Nano},
 number = {2}
}

@article{
 title = {To bend or not to bend, the dilemma of multiple bonds},
 type = {article},
 year = {2019},
 pages = {26342-26350},
 volume = {21},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a},
 month = {12},
 publisher = {The Royal Society of Chemistry},
 day = {11},
 id = {6416b5f3-d811-314e-a011-48b9bf3b947a},
 created = {2022-06-08T07:28:26.332Z},
 accessed = {2022-06-08},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:36:19.529Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and “non-classical” bonding schemes are often invoked for their description. Here, focusing on group 14, we have performed an accurate modeling of the Si–Si and C–C double bonds, including electron correlation effects. We have shown that SiSi bonds are “classical” and closely resemble CC ones, being similarly subjected to a sort of tug of war in which the σ bond favors distortion and the π bond opposes it. The essential difference between Si and C boils down to the sizes of their valence shells, which determine the π-bending stiffness. In carbon, such a stiffness is large because, upon bending, the atomic s orbitals interfere destructively with the p ones. In silicon, the s shell is smaller than the p one, the bending stiffness is reduced and the π bonds typically succumb, distort, and weaken. Electron correlation plays a major role in this context, since π bonds are far from their molecular orbital limit. Hence, we have further shown that upon weakening the effective repulsion between π electrons one may remove any structural instability, strengthen the π bonds and turn Si into a closer relative of C than it used to be.},
 bibtype = {article},
 author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1039/C9CP05192A},
 journal = {Physical Chemistry Chemical Physics},
 number = {48}
}

@article{
 title = {Kinetic model for the ammoxidation of ethanol to acetonitrile},
 type = {article},
 year = {2019},
 keywords = {Acetonitrile,Ammoxidation,Biorefinery,Ethanol,Kinetic modeling},
 pages = {862-875},
 volume = {207},
 month = {11},
 publisher = {Pergamon},
 day = {2},
 id = {faa561a9-c33a-3aac-b507-b2b95b5a5531},
 created = {2022-06-08T07:29:29.397Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:36:19.401Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A comprehensive kinetic study, based on V-based catalysts (Vanadium Pyro-Phosphate, VPP, VOx/TiO2 and VOx/ZrO2), was modeled to retrieve the surface reaction mechanism and kinetic parameters for the ammoxidation of ethanol to acetonitrile. In all the cases, the catalysts showed a moderate to good acetonitrile selectivity, that in turn resulted correlated primarily to the reaction temperature, while the byproducts distribution was more influenced by the thermodynamic stability of the reacting mixture. A large and comprehensive collection of data on ammoxidation of C2 substrates for acetonitrile production was analysed and 5 groups of experiments on VOx-based catalysts (operating in the temperature range 250–450 °C) were selected. The base reactant was ethanol and ammonia and oxygen were fed in optimal ratios of 1:3–1:4 mol/mol. A kinetic model was then derived applying the Langmuir-Hinshelwood-Hougen-Watson (LHHW) approach to accepted catalytic oxidation mechanisms: for every catalytic material, eight to ten reactions with rates described by the Arrhenius formula were employed. Fixing the reaction orders according to the mechanistic assumption and adjusting only the kinetic and adsorption parameters, the calculated molar fractions of ethanol, ammonia, acetonitrile and ethylene resulted in good agreement with the extensive collection of experimental data available.},
 bibtype = {article},
 author = {Tripodi, Antonio and Ripamonti, Davide and Martinazzo, R. and Folco, Federico and Tabanelli, Tommaso and Cavani, Fabrizio and Rossetti, Ilenia},
 doi = {10.1016/J.CES.2019.07.015},
 journal = {Chemical Engineering Science}
}

@article{
 title = {Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules},
 type = {article},
 year = {2019},
 keywords = {ISM: clouds,ISM: molecules,Photodissociation region},
 pages = {5492-5498},
 volume = {486},
 websites = {https://academic.oup.com/mnras/article/486/4/5492/5484867},
 month = {7},
 publisher = {Oxford Academic},
 day = {11},
 id = {a1b6009a-6391-34b9-bea5-b270c77088e4},
 created = {2022-06-08T07:30:48.100Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:36:19.792Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.},
 bibtype = {article},
 author = {Jensen, Pernille A. and Leccese, Mirko and Simonsen, Frederik D.S. and Skov, Anders W. and Bonfanti, Matteo and Thrower, John D. and Martinazzo, Rocco and Hornekær, Liv},
 doi = {10.1093/MNRAS/STZ1202},
 journal = {Monthly Notices of the Royal Astronomical Society},
 number = {4}
}

@article{
 title = {Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates},
 type = {article},
 year = {2019},
 pages = {244114},
 volume = {150},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.5100529},
 month = {6},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {27},
 id = {38d3c168-18a3-35d0-bfbb-a8195f37282e},
 created = {2022-06-08T07:31:11.985Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:36:19.439Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {A reduced-dimensional effective-mode representation is developed in order to efficiently describe excited-state dynamics of multichromophoric donor-acceptor aggregates within a linear vibronic coup...},
 bibtype = {article},
 author = {Popp, Wjatscheslaw and Polkehn, Matthias and Hughes, Keith H. and Martinazzo, Rocco and Burghardt, Irene},
 doi = {10.1063/1.5100529},
 journal = {The Journal of Chemical Physics},
 number = {24}
}

@article{
 title = {Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K},
 type = {article},
 year = {2018},
 pages = {977-988},
 volume = {20},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b},
 month = {1},
 publisher = {The Royal Society of Chemistry},
 day = {3},
 id = {ef5a0326-d41f-378b-96df-6956560842ba},
 created = {2022-06-08T07:39:10.083Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:41:44.275Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The dynamics of the Eley–Rideal abstraction reaction of hydrogen atoms on a movable graphitic surface is investigated for the first time in a numerically exact fully quantum setting. A system-bath strategy was applied where the two recombining H atoms and a substrate C atom form a relevant subsystem, while the rest of the lattice takes the form of an independent oscillator bath. High-dimensional wavepacket simulations were performed in the collision energy range 0.2–1.0 eV with the help of the multi-layer multi-configuration time-dependent Hartree method, focusing on the collinear reaction on a zero-temperature surface. Results show that the dynamics is close to a sudden limit in which the reaction is much faster than the substrate motion. Unpuckering of the surface is fast (some tens of fs) but starts only after the formation of H2 is completed, thereby determining a considerable substrate heating (∼0.8 eV per reactive event). Energy partitioning in the product molecule favors translational over vibrational energy, and H2 molecules are vibrationally hot (∼1.5 eV) though to a lesser extent than previously predicted.},
 bibtype = {article},
 author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1039/C7CP07080B},
 journal = {Physical Chemistry Chemical Physics},
 number = {2}
}

@article{
 title = {Comment on "theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers"},
 type = {article},
 year = {2018},
 pages = {117401},
 volume = {97},
 websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401},
 month = {3},
 publisher = {American Physical Society},
 day = {21},
 id = {f582aef1-e367-32e5-b793-81ced9784ba8},
 created = {2022-06-08T07:39:12.187Z},
 accessed = {2022-06-08},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:41:44.300Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM},
 journal = {Physical Review B},
 number = {11}
}

@article{
 title = {Sticking of atomic hydrogen on graphene},
 type = {article},
 year = {2018},
 keywords = {adsorption,magnetism,reaction,transport},
 pages = {283002},
 volume = {30},
 websites = {https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta},
 month = {6},
 publisher = {IOP Publishing},
 day = {20},
 id = {47fde973-574f-39c3-9abc-42c471aa6c95},
 created = {2022-06-08T07:39:15.969Z},
 accessed = {2022-06-08},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:41:44.314Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Recent years have witnessed an ever growing interest in the interactions between hydrogen atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric, optical and magnetic properties of graphene, a huge number of studies have appeared recently that added to and enlarged earlier investigations on graphite and other carbon materials. In this review we give a glimpse of the many facets of this adsorption process, as they emerged from these studies. The focus is on those issues that have been addressed in detail, under carefully controlled conditions, with an emphasis on the interplay between the adatom structures, their formation dynamics and the electric, magnetic and chemical properties of the carbon sheet.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Achilli, Simona and Martinazzo, Rocco},
 doi = {10.1088/1361-648X/AAC89F},
 journal = {Journal of Physics: Condensed Matter},
 number = {28}
}

@article{
 title = {Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues},
 type = {article},
 year = {2017},
 keywords = {ammonia,bioethanol,ethylene,kinetic modelling,methanol,process simulation,steam reforming},
 pages = {159},
 volume = {7},
 websites = {https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159},
 month = {5},
 publisher = {Multidisciplinary Digital Publishing Institute},
 day = {18},
 id = {84526876-50bf-36b0-903a-d93b686cd466},
 created = {2022-06-08T07:42:24.236Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:43:37.532Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.},
 bibtype = {article},
 author = {Tripodi, Antonio and Compagnoni, Matteo and Martinazzo, Rocco and Ramis, Gianguido and Rossetti, Ilenia},
 doi = {10.3390/CATAL7050159},
 journal = {Catalysts 2017, Vol. 7, Page 159},
 number = {5}
}

@article{
 title = {A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications},
 type = {article},
 year = {2017},
 pages = {10009-10019},
 volume = {41},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a},
 month = {9},
 publisher = {The Royal Society of Chemistry},
 day = {11},
 id = {e23d7d27-092a-3184-b65b-2545fdce6d3e},
 created = {2022-06-08T07:42:27.372Z},
 accessed = {2022-06-08},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-08T07:43:37.576Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {FeCl3 oxidation of the racemate of C2 symmetric, inherently chiral, sexithiophene monomer 1 (2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene) affords a mixture of cyclic oligomers, from the prevailing dimer to traces of the pentamer. The oligomers are constituted by mixtures of stereoisomers which are two for dimer 2, four for trimer 3 and six for tetramer 4. Cyclooligomers 2 and 3 could be separated by chromatography, while 4 was synthesized by ring closure of open chain dimer 2a, prepared in turn by controlled coupling of the anion of racemic 1. The optical properties of open-chain stereoisomer 2a and tetramer 4 have been compared with those of 2 and 3 respectively. The macrocyclic oligomers have been tested as donor materials in bulk heterojunction solar cell prototypes both as a crude mixture resulting from oxidation of 1 and as a single oligomer. Theoretical calculations support the photophysical properties of these new materials.},
 bibtype = {article},
 author = {Quartapelle Procopio, E. and Benincori, T. and Appoloni, G. and Mussini, P. R. and Arnaboldi, S. and Carbonera, C. and Cirilli, R. and Cominetti, A. and Longo, L. and Martinazzo, R. and Panigati, M. and Pò, R.},
 doi = {10.1039/C7NJ01501A},
 journal = {New Journal of Chemistry},
 number = {18}
}

@article{
 title = {Classical and quantum dynamics at surfaces: Basic concepts from simple models},
 type = {article},
 year = {2016},
 keywords = {Atom,Eley,Hot,Rideal,dissipative quantum dynamics,gas,surface dynamics,surface scattering},
 pages = {1575-1602},
 volume = {116},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192},
 month = {11},
 publisher = {John Wiley & Sons, Ltd},
 day = {5},
 id = {cd62baae-f485-3476-b3b3-7e9b39394f6d},
 created = {2022-06-10T13:23:17.950Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.968Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas-phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas-phase molecules: Langmuir–Hinshelwood, Hot-Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real-world gas-surface problems.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1002/QUA.25192},
 journal = {International Journal of Quantum Chemistry},
 number = {21}
}

@article{
 title = {Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies},
 type = {article},
 year = {2016},
 pages = {6607-6617},
 volume = {18},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g},
 month = {2},
 publisher = {The Royal Society of Chemistry},
 day = {24},
 id = {7bf211da-7c93-3ee5-87b7-cef7eb3f8b27},
 created = {2022-06-10T13:23:20.923Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.814Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The Eley–Rideal abstraction of hydrogen atoms on graphitic surfaces at cold collision energies was investigated using a time-dependent wave packet method within the rigid-flat surface approximation, with a focus on hydrogen–deuterium isotopic substitutions. It is found that the marked isotope effect of collinear collisions disappears when the full dimensionality of the problem is taken into account, thereby suggesting that abstraction is less direct than commonly believed and proceeds through glancing rather than head-on collisions. In contrast, a clear isotope effect is observed for “hot-atom” formation, which appears to be strongly favored for heavy projectiles because of their higher density of physisorbed states. Overall, the dynamics is essentially classical and reasonably well described by quasi-classical trajectory methods at all but the lowest energies (≲10 meV). A comparison of the results obtained in the (substrate) adiabatic and diabatic limits suggests that the reaction is only marginally affected by the lattice dynamics, but highlights the importance of including energy dissipation processes in order to accurately describe the internal excitation of the product molecules.},
 bibtype = {article},
 author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1039/C5CP07272G},
 journal = {Physical Chemistry Chemical Physics},
 number = {9}
}

@article{
 title = {Hydrogen on silicene: like or unlike graphene?},
 type = {article},
 year = {2016},
 pages = {15654-15666},
 volume = {18},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g},
 month = {6},
 publisher = {The Royal Society of Chemistry},
 day = {8},
 id = {7db712cb-a275-3663-b20a-95269b555eed},
 created = {2022-06-10T13:23:25.358Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.905Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which acts as a strong resonant scatterer for charge carriers. This state hosts an unpaired electron, the itinerant electron of the resonating valence bond picture which primarily resides on the “majority” sublattice and biases the reactivity towards specific lattice positions. Contrary to graphene, sticking of hydrogen atoms is barrierless, on both the pristine and the hydrogenated surface. As a consequence, hydrogen adsorption on silicene is expected to proceed randomly under typical laboratory conditions, and preferential binding to form balanced dimers (or clusters) only occurs when thermodynamic equilibrium conditions prevail. The absence of clustering can be experimentally confirmed using scanning tunneling microscopy techniques since simulated imaging shows that the investigated structures provide distinguishable features that should allow their easy identification, if present on the surface. Overall, our findings can be rationalized by the fact that in silicene π bonds are weaker and the lattice is softer than in graphene and suggest that in silicene adatoms may severely limit carrier mobility.},
 bibtype = {article},
 author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},
 doi = {10.1039/C6CP01491G},
 journal = {Physical Chemistry Chemical Physics},
 number = {23}
}

@article{
 title = {Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations},
 type = {article},
 year = {2016},
 pages = {5032-5040},
 volume = {120},
 websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761},
 month = {7},
 publisher = {American Chemical Society},
 day = {14},
 id = {3554afff-c1c9-3154-b335-9c6e5b8285cf},
 created = {2022-06-10T13:23:28.430Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:12.011Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.},
 bibtype = {article},
 author = {Casolo, S. and Tantardini, G. F. and Martinazzo, R.},
 doi = {10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG},
 journal = {Journal of Physical Chemistry A},
 number = {27}
}

@article{
 title = {Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene},
 type = {article},
 year = {2016},
 keywords = {chemisorption,graphene,hydrogen},
 pages = {126101},
 volume = {145},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.4963737},
 month = {9},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {28},
 id = {f73d2056-d921-383f-ac8f-4d598f94cbf3},
 created = {2022-06-10T13:25:34.371Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.894Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Gottwald, Fabian and Bonfanti, Matteo and Martinazzo, Rocco and Ivanov, Sergei D. and Kühn, Oliver},
 doi = {10.1063/1.4963737},
 journal = {The Journal of Chemical Physics},
 number = {12}
}

@article{
 title = {Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production},
 type = {article},
 year = {2016},
 keywords = {TiO2 nanotubes,electrochemical anodization,photocatalytic water splitting,photoelectrochemical cell,photonic bandgap,photonic crystals},
 pages = {1345-1353},
 volume = {6},
 websites = {https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817},
 month = {2},
 publisher = {American Chemical Society},
 day = {5},
 id = {0e9bbecc-4998-33e3-857e-abbb834eee44},
 created = {2022-06-10T13:25:36.835Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:12.103Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Two series of self-assembled TiO2 nanotube (NT) arrays were grown by electrochemical anodization on a metallic titanium substrate with different anodization times and applied potentials in HF-containing ethylene glycol electrolyte solutions and postcalcined at 450°C. The obtained thin films were characterized by FESEM, XRD, and UV-vis-NIR DRS analyses and tested as photoanodes in incident photon to current efficiency (IPCE) measurements and in a two-compartment photoelectrochemical cell (PEC) for separate H2 and O2 production. The photocatalytic performance of the NT arrays significantly increased with an increase in the potential applied during anodization (i.e., with increasing the NT inner diameter) and the incident angle of the light. IPCE measurements revealed that such unexpected behavior is due to a red shift of the activity threshold that allows harvesting and converting a larger portion of the solar spectrum. This phenomenon is ascribed to the parallel shift of the photonic band gap position originated by the intrinsic photonic crystal properties and demonstrates the important role played by ordered hierarchical structures in improving the photocatalytic performance of NT arrays by confining and manipulating light.},
 bibtype = {article},
 author = {Chiarello, Gian Luca and Zuliani, Alessio and Ceresoli, Davide and Martinazzo, Rocco and Selli, Elena},
 doi = {10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG},
 journal = {ACS Catalysis},
 number = {2}
}

@article{
 title = {Inherently Chiral Spider-Like Oligothiophenes},
 type = {article},
 year = {2016},
 keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},
 pages = {10839-10847},
 volume = {22},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899},
 month = {7},
 publisher = {John Wiley & Sons, Ltd},
 day = {25},
 id = {f07f368f-f508-3da3-9edc-277467441b6f},
 created = {2022-06-10T13:25:39.091Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.741Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The racemate of an inherently chiral “spider-like” octathiophene monomer T83, in which chirality is generated by torsion in its backbone, was synthesized. The racemate was resolved into configurationally stable antipodes by HPLC on a chiral stationary phase. Electrooxidation of the enantiomers resulted in materials displaying high enantiorecognition ability towards the antipodes of some chiral probes. Moreover, the T83racemate demonstrated great aptitude to stimulate formation of 3D rigid architectures if used as a cross-linking monomer for molecular imprinting. This feature was exploited to devise a molecularly imprinted polymer-based chemosensor selective for a thymine–adenine oligonucleotide.},
 bibtype = {article},
 author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},
 doi = {10.1002/CHEM.201504899},
 journal = {Chemistry – A European Journal},
 number = {31}
}

@article{
 title = {Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016)},
 type = {article},
 year = {2016},
 keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},
 pages = {10681-10681},
 volume = {22},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280},
 month = {7},
 publisher = {John Wiley & Sons, Ltd},
 day = {25},
 id = {8fc8fdd5-f0b3-327c-b0e8-f089cfd2dbdf},
 created = {2022-06-10T13:25:41.760Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:28:11.799Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 bibtype = {article},
 author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},
 doi = {10.1002/CHEM.201602280},
 journal = {Chemistry – A European Journal},
 number = {31}
}

@article{
 title = {Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation},
 type = {article},
 year = {2015},
 pages = {18413-18425},
 volume = {17},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a},
 month = {7},
 publisher = {The Royal Society of Chemistry},
 day = {8},
 id = {2293b206-f282-369b-8f36-e21b25bb6be4},
 created = {2022-06-10T13:36:08.771Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:41:14.431Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal–molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current–voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.},
 bibtype = {article},
 author = {Bonardi, Paolo and Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1039/C5CP02796A},
 journal = {Physical Chemistry Chemical Physics},
 number = {28}
}

@article{
 title = {Vibrational relaxation and decoherence in structured environments: a numerical investigation},
 type = {article},
 year = {2015},
 keywords = {Relaxation,brownian motion,quantum dynamics,spectral density},
 pages = {556-569},
 volume = {527},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144},
 month = {10},
 publisher = {John Wiley & Sons, Ltd},
 day = {1},
 id = {d4fa14a9-0447-3976-8778-aab3837a4b93},
 created = {2022-06-10T13:36:11.261Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:41:14.541Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Vibrational relaxation is a key issue in chemical reaction dynamics in condensed phase and at the gas-surface interface, where the environment is typically highly structured and cannot be expressed in terms of a simple friction coefficient. Rather, full knowledge of the coupling of the molecular oscillator to the environment is required, as typically subsumed in the spectral density of the environmental coupling. Here, we focus on harmonic Brownian motion and investigate the effectiveness of classical, canonical position autocorrelation functions to compute the spectral density of the coupling needed to describe vibrational relaxation in complex environments. Classical dynamics is performed on model systems, and several effects are investigated in detail, notably the presence of anharmonicity, the role of a high-frequency "Debye" cutoff in the environment and the influence of the detailed structure of the latter. The spectral densities are then used in standard independent oscillator Hamiltonian models which are numerically solved at T = 0 K to investigate quantum relaxation and decoherence.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},
 doi = {10.1002/ANDP.201500144},
 journal = {Annalen der Physik},
 number = {9-10}
}

@article{
 title = {Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling},
 type = {article},
 year = {2015},
 keywords = {SCF calculations,ab initio calculations,band structure,chemisorption,density functional theory,graphene,hydrogen,molecular dynamics method,potential energy surfaces},
 pages = {124703},
 volume = {143},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931116},
 month = {9},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {23},
 id = {44fbd9db-dfcc-3f3e-a00a-5f597982c3f9},
 created = {2022-06-10T13:36:13.416Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:41:14.880Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that...},
 bibtype = {article},
 author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},
 doi = {10.1063/1.4931116},
 journal = {The Journal of Chemical Physics},
 number = {12}
}

@article{
 title = {Quantum dynamics of hydrogen atoms on graphene. II. Sticking},
 type = {article},
 year = {2015},
 keywords = {chemisorption,graphene,hydrogen},
 pages = {124704},
 volume = {143},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931117},
 month = {9},
 publisher = {AIP Publishing LLCAIP Publishing},
 day = {23},
 id = {0767228c-db7a-32b9-9d8f-a4ae9fcd414e},
 created = {2022-06-10T13:36:15.567Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:41:14.371Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged...},
 bibtype = {article},
 author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},
 doi = {10.1063/1.4931117},
 journal = {The Journal of Chemical Physics},
 number = {12}
}

@article{
 title = {Hydrogen adsorption on nitrogen and boron doped graphene},
 type = {article},
 year = {2015},
 keywords = {doping,first-principles,hydrogenation},
 pages = {425502},
 volume = {27},
 websites = {https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta},
 month = {10},
 publisher = {IOP Publishing},
 day = {6},
 id = {a2ecacc3-f51b-3b11-9a22-0d180ae35c8a},
 created = {2022-06-10T13:36:17.899Z},
 accessed = {2022-06-10},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-10T13:41:14.563Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.},
 bibtype = {article},
 author = {Pizzochero, Michele and Leenaerts, Ortwin and Partoens, Bart and Martinazzo, Rocco and Peeters, Franï¿½ois M.},
 doi = {10.1088/0953-8984/27/42/425502},
 journal = {Journal of Physics: Condensed Matter},
 number = {42}
}

@article{
 title = {Structure and stability of hydrogenated carbon atom vacancies in graphene},
 type = {article},
 year = {2014},
 pages = {165-174},
 volume = {77},
 websites = {http://dx.doi.org/10.1016/j.carbon.2014.05.018},
 month = {10},
 publisher = {Pergamon},
 day = {1},
 id = {76a4027a-5c21-39a0-82b9-212e204ee4e5},
 created = {2022-06-15T17:51:25.921Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T18:17:42.659Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H2 partial pressures, from ∼1 bar down to <10 -20 bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. © 2014 Elsevier Ltd. All rights reserved.},
 bibtype = {article},
 author = {Casartelli, Marina and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1016/J.CARBON.2014.05.018},
 journal = {Carbon}
}

@article{
 title = {Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction},
 type = {article},
 year = {2014},
 keywords = {Exciton dynamics,HEOM,Non-Markovian,Organic photovoltaics,Spectral density},
 pages = {111-118},
 volume = {442},
 websites = {http://dx.doi.org/10.1016/j.chemphys.2014.06.015},
 month = {10},
 publisher = {North-Holland},
 day = {17},
 id = {344a105b-78f6-3f15-a38f-170c44570b3c},
 created = {2022-06-15T17:51:45.374Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T18:07:13.644Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012) [6] by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.},
 bibtype = {article},
 author = {Hughes, Keith H. and Cahier, Benjamin and Martinazzo, Rocco and Tamura, Hiroyuki and Burghardt, Irene},
 doi = {10.1016/J.CHEMPHYS.2014.06.015},
 journal = {Chemical Physics}
}

@article{
 title = {Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation},
 type = {article},
 year = {2014},
 pages = {16019-16027},
 volume = {118},
 websites = {https://pubs.acs.org/doi/abs/10.1021/jp504307v},
 month = {7},
 publisher = {American Chemical Society},
 day = {24},
 id = {94997eaf-36e2-3208-9d6b-8b39a0351741},
 created = {2022-06-15T17:52:17.947Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T17:58:20.950Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Circular dichroism (CD) and ultraviolet absorption (UV) spectra of films obtained by electrochemical polymerization of inherently chiral 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene (T4-BT2) are taken during electrochemical polarization cycles. Besides the bisignate CD features in the near UV range recorded at zero potential, new features in the visible-near-infrared range are observed under increased applied potential. Results are interpreted with the help of static and time-dependent (TD) density functional theory (DFT) calculations, which shed light on the structural and electronic properties of neutral and charged oligomers (from monomers to tetramers) and reproduce UV and CD spectra satisfactorily. Furthermore, properties of the excited state of T4-BT2 monomers in solution are enlightened by combining circularly polarized luminescence (CPL) measurements with TD-DFT calculations. © 2014 American Chemical Society.},
 bibtype = {article},
 author = {Longhi, Giovanna and Abbate, Sergio and Mazzeo, Giuseppe and Castiglioni, Ettore and Mussini, Patrizia and Benincori, Tiziana and Martinazzo, Rocco and Sannicolò, Francesco},
 doi = {10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF},
 journal = {Journal of Physical Chemistry C},
 number = {29}
}

@article{
 title = {Hydrogen-dimer lines and electron waveguides in graphene},
 type = {article},
 year = {2014},
 pages = {17610-17616},
 volume = {16},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f},
 month = {7},
 publisher = {The Royal Society of Chemistry},
 day = {30},
 id = {a3a92c69-2ff2-309a-ad0b-f86f4c9d107b},
 created = {2022-06-15T17:54:43.081Z},
 accessed = {2022-06-15},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T17:58:20.903Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The electronic and transport properties of graphene ribbons sandwiched between hydrogen dimer lines, of the kind recently realized by Nilsson et al., Carbon, 2012, 50, 2052, are investigated with the help of first principles methods. It is found that such lines of hydrogen atoms block conduction between neighboring channels and effectively allow the confinement of graphene charge carriers, thereby opening the possibility of imprinting nano-circuits in graphene by controlled hydrogenation.},
 bibtype = {article},
 author = {Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1039/C4CP01025F},
 journal = {Physical Chemistry Chemical Physics},
 number = {33}
}

@article{
 title = {Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules},
 type = {article},
 year = {2014},
 pages = {6595-6603},
 volume = {118},
 websites = {https://pubs.acs.org/doi/abs/10.1021/jp5031834},
 month = {8},
 publisher = {American Chemical Society},
 day = {21},
 id = {32a918d3-b2ca-39c5-ad6f-42ae93a2aad3},
 created = {2022-06-15T17:55:21.469Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T17:58:20.877Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections. © 2014 American Chemical Society.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF},
 journal = {Journal of Physical Chemistry A},
 number = {33}
}

@article{
 title = {Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances},
 type = {article},
 year = {2014},
 keywords = {chirality,circularly polarized luminescence,enantioselectivity,macrocycles,oligothiophenes},
 pages = {15298-15302},
 volume = {20},
 websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331},
 month = {11},
 publisher = {John Wiley & Sons, Ltd},
 day = {17},
 id = {ad3b7313-31f7-3d2e-b4e9-4362aed74a40},
 created = {2022-06-15T17:56:41.979Z},
 accessed = {2022-06-15},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T17:58:20.914Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Linear conjugated oligothiophenes of variable length and different substitution pattern are ubiquitous in technologically advanced optoelectronic devices, though limitations in application derive from insolubility, scarce processability and chain-end effects. This study describes an easy access to chiral cyclic oligothiophenes constituted by 12 and 18 fully conjugated thiophene units. Chemical oxidation of an "inherently chiral" sexithiophene monomer, synthesized in two steps from commercially available materials, induces the formation of an elliptical dimer and a triangular trimer endowed with electrosensitive cavities of different tunable sizes. Combination of chirality with electroactivity makes these molecules unique in the current oligothiophenes literature. These macrocycles, which are stable and soluble in most organic solvents, show outstanding chiroptical properties, high circularly polarized luminescence effects and an exceptional enantiorecognition ability.},
 bibtype = {article},
 author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Cirilli, Roberto and Abbate, Sergio and Arnaboldi, Serena and Casolo, Simone and Castiglioni, Ettore and Longhi, Giovanna and Martinazzo, Rocco and Panigati, Monica and Pappini, Marco and Procopio, Elsa Quartapelle and Rizzo, Simona},
 doi = {10.1002/CHEM.201404331},
 journal = {Chemistry – A European Journal},
 number = {47}
}

@article{
 title = {Spin coupling around a carbon atom vacancy in graphene},
 type = {article},
 year = {2013},
 pages = {195424},
 volume = {88},
 websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424},
 month = {11},
 publisher = {American Physical Society},
 day = {22},
 id = {636c787f-b2f1-33af-aa84-3cdbc2fc7ecf},
 created = {2022-06-15T18:00:40.487Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T18:19:50.373Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one π-like and one σ-like) decoupled from the π band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ∼0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ∼0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be a spin-1 paramagnetic species, but spin-12 paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. © 2013 American Physical Society.},
 bibtype = {article},
 author = {Casartelli, M. and Casolo, S. and Tantardini, G. F. and Martinazzo, R.},
 doi = {10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM},
 journal = {Physical Review B - Condensed Matter and Materials Physics},
 number = {19}
}

@article{
 title = {Insights into H2 formation in space from ab initio molecular dynamics},
 type = {article},
 year = {2013},
 keywords = {Density functional theory,Graphite-graphene,Hydrogen recombination,Interstellar chemistry},
 pages = {6674-6677},
 volume = {110},
 month = {4},
 publisher = {National Academy of Sciences},
 day = {23},
 id = {c4a26030-131b-3b3c-8a76-763688ecb10a},
 created = {2022-06-15T18:01:36.050Z},
 accessed = {2022-06-15},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-15T18:19:50.403Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Hydrogen formation is a key process for the physics and the chemistry of interstellar clouds. Molecular hydrogen is believed to form on the carbonaceous surface of dust grains, and several mechanisms have been invokedtoexplain its abundance indifferent regions of space, from cold interstellar clouds to warm photon-dominated regions. Here, we investigate direct (Eley-Rideal) recombination including lattice dynamics, surface corrugation, and competing H-dimers formation by means of ab initio molecular dynamics. We find that Eley-Rideal reaction dominates at energies relevant for the interstellar medium and alone may explain observations if the possibility of facile sticking at special sites (edges, point defects, etc.) on the surface of the dust grains is taken into account.},
 bibtype = {article},
 author = {Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF},
 journal = {Proceedings of the National Academy of Sciences of the United States of America},
 number = {17}
}

@article{
 title = {Hydrogen Recombination on Graphitic Surfaces},
 type = {article},
 year = {2013},
 pages = {157-177},
 volume = {50},
 websites = {https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7},
 id = {a7b57a30-ba76-36ab-a5b9-81f87121a385},
 created = {2022-06-15T18:04:10.123Z},
 accessed = {2022-06-15},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T07:34:22.940Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {The detailed mechanisms behind the interaction of atomic hydrogen with graphitic surfaces and the formation of H2 molecules on these substrates have attracted much attention in the last decades because of their possible relevance in astrophysics, nuclear fusion, hydrogen storage and carbon-based nanotechnology. Here we summarize and critically analyze experimental and theoretical results within the field, with the aim of elucidating the complicated processes occurring in these systems. © Springer-Verlag Berlin Heidelberg 2013.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Casolo, Simone and Hornekær, Liv H.},
 doi = {10.1007/978-3-642-32955-5_7},
 journal = {Springer Series in Surface Sciences}
}

@article{
 title = {Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation},
 type = {article},
 year = {2012},
 keywords = {Brownian motion,Fourier transforms,Laplace transforms,boson systems,harmonic oscillators,higher order statistics,master equation,mathematical operators},
 pages = {144107},
 volume = {137},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.4752078},
 month = {10},
 publisher = {American Institute of PhysicsAIP},
 day = {12},
 id = {c9b096ca-0534-3662-9f02-1fd2c5befbc8},
 created = {2022-06-16T07:32:38.595Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T07:35:50.528Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {A reduced dynamics representation is introduced which is tailored to a hierarchical, Mori-chain type representation of a bath of harmonic oscillators which are linearly coupled to a subsystem. We c...},
 bibtype = {article},
 author = {Burghardt, Irene and Martinazzo, Rocco and Hughes, Keith H.},
 doi = {10.1063/1.4752078},
 journal = {The Journal of Chemical Physics},
 number = {14}
}

@article{
 title = {Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction},
 type = {article},
 year = {2012},
 keywords = {band structure,charge transfer states,electron-phonon interactions,fullerenes,interface phonons,organic compounds,vibronic states},
 pages = {22A540},
 volume = {137},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.4751486},
 month = {9},
 publisher = {American Institute of PhysicsAIP},
 day = {19},
 id = {c38f7d2d-e96a-393b-8a4e-5dfdb1c16c63},
 created = {2022-06-16T07:33:02.708Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T07:35:50.405Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {Following up on our recent study of ultrafast charge separation at oligothiophene-fullerene interfaces [H. Tamura, I. Burghardt, and M. Tsukada, J. Phys. Chem. C 115, 10205 (2011)10.1021/jp203174e]...},
 bibtype = {article},
 author = {Tamura, Hiroyuki and Martinazzo, Rocco and Ruckenbauer, Matthias and Burghardt, Irene},
 doi = {10.1063/1.4751486},
 journal = {The Journal of Chemical Physics},
 number = {22}
}

@article{
 title = {Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics},
 type = {article},
 year = {2012},
 pages = {11406-11413},
 volume = {116},
 websites = {https://pubs.acs.org/doi/full/10.1021/jp3064504},
 month = {11},
 publisher = {American Chemical Society},
 day = {26},
 id = {60984fd8-c115-34e9-897a-d7c918c4f297},
 created = {2022-06-16T07:33:27.728Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T07:35:50.427Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left uncorrelated. The resulting approach scales linearly with the bath dimensions and allows us to easily access recurrence times much longer than usually possible, at a very small computational cost. Test calculations for model atom-surface problems show that the system dynamics is correctly reproduced in the relevant time window, and quantitative agreement is attained for energy relaxation and sticking, particularly in non-Markovian environments. These results pave the way for tackling realistic system-bath quantum dynamical problems on the picosecond scale. © 2012 American Chemical Society.},
 bibtype = {article},
 author = {Bonfanti, M. and Tantardini, G. F. and Hughes, K. H. and Martinazzo, R. and Burghardt, I.},
 doi = {10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG},
 journal = {Journal of Physical Chemistry A},
 number = {46}
}

@article{
 title = {Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath},
 type = {article},
 year = {2012},
 pages = {11118-11127},
 volume = {116},
 websites = {https://pubs.acs.org/doi/full/10.1021/jp304466u},
 month = {11},
 publisher = {American Chemical Society},
 day = {26},
 id = {0a09621f-3d06-3833-92f2-bad99e1ebe07},
 created = {2022-06-16T07:33:52.198Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T07:35:50.576Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {We investigate the vibrational relaxation of a Morse oscillator, nonlinearly coupled to a finite-dimensional bath of harmonic oscillators at zero temperature, using two different approaches: Reduced dynamics with the help of the Lindblad formalism of reduced density matrix theory in combination with Fermi's Golden Rule, and exact dynamics (within the chosen model) with the multiconfiguration time-dependent Hartree (MCTDH) method. Two different models have been constructed, the situation where the bath spectrum is exactly resonant with the anharmonic oscillator transition frequencies, and the case for which the subsystem is slightly off-resonant with the environment. At short times, reduced dynamics calculations describe the relaxation process qualitatively well but fail to reproduce recurrences observed with MCTDH for longer times. Lifetimes of all the vibrational levels of the Morse oscillator have been calculated, and both Lindblad and MCTDH results show the same dependence of the lifetimes on the initial vibrational state quantum number. A prediction, which should be generic for adsorbate systems is a striking, sharp increase of lifetimes of the subsystem vibrational levels close to the dissociation limit. This is contradictory with harmonic/linear extrapolation laws, which predict a monotonic decrease of the lifetime with initial vibrational quantum number. © 2012 American Chemical Society.},
 bibtype = {article},
 author = {Bouakline, Foudhil and Lüder, Franziska and Martinazzo, Rocco and Saalfrank, Peter},
 doi = {10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG},
 journal = {Journal of Physical Chemistry A},
 number = {46}
}

@article{
 title = {A few simple rules governing hydrogenation of graphene dots},
 type = {article},
 year = {2011},
 keywords = {adsorption,binding energy,density functional theory,graphene,hydrogenation,tight-binding calculations},
 pages = {164701},
 volume = {135},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.3650693},
 month = {10},
 publisher = {American Institute of PhysicsAIP},
 day = {24},
 id = {999d5735-f275-3b76-8e69-2eb31df1cb2e},
 created = {2022-06-16T07:36:58.022Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.535Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)—i.e., graphene dots with hydrogen-terminated edges—using density functional theory and correlated wavefunc...},
 bibtype = {article},
 author = {Bonfanti, M. and Casolo, S. and Tantardini, G. F. and Ponti, A. and Martinazzo, R.},
 doi = {10.1063/1.3650693},
 journal = {The Journal of Chemical Physics},
 number = {16}
}

@article{
 title = {Unraveling a Brownian particle’s memory with effective mode chains},
 type = {article},
 year = {2011},
 pages = {030102},
 volume = {84},
 websites = {https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102},
 month = {9},
 publisher = {American Physical Society},
 day = {14},
 id = {1ca2754d-c3cd-3d6b-b4b1-52fe9ea961d9},
 created = {2022-06-16T07:43:19.656Z},
 accessed = {2022-06-16},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.351Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {Memory effects in quantum dynamical processes involving structured environments are presently difficult, if not impossible, to investigate using standard approaches. Progress can be made by transforming the environmental variables to a suitable chain representation which effectively performs a Markovian embedding of the dynamics. Here, we show that this effective-mode chain representation provides a unique way of unraveling the memory kernel κ(t) as a function of time. Truncated or Markov-closed chains with n effective modes exactly reproduce κ(t) to the 4nth order in time, up to an irrelevant constant of order κ(0)/n. These favorable convergence properties pave the way for efficient quantum simulations of fast (non-Markovian) processes by reduced dynamical models. © 2011 American Physical Society.},
 bibtype = {article},
 author = {Martinazzo, R. and Hughes, K. H. and Burghardt, I.},
 doi = {10.1103/PhysRevE.84.030102},
 journal = {Physical Review E},
 number = {3}
}

@article{
 title = {Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces},
 type = {article},
 year = {2011},
 pages = {16680-16688},
 volume = {13},
 websites = {https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f},
 month = {9},
 publisher = {The Royal Society of Chemistry},
 day = {6},
 id = {5e49663f-fe45-3345-ae5a-d3945deaa824},
 created = {2022-06-16T07:44:42.219Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.564Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {The exothermic, collinearly-dominated Eley–Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.},
 bibtype = {article},
 author = {Bonfanti, Matteo and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},
 doi = {10.1039/C1CP21900F},
 journal = {Physical Chemistry Chemical Physics},
 number = {37}
}

@article{
 title = {The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure},
 type = {article},
 year = {2011},
 websites = {undefined/state.item.id},
 month = {3},
 publisher = {IntechOpen},
 day = {22},
 id = {c0083758-a5b9-37ba-978e-029fa81b8540},
 created = {2022-06-16T07:46:01.109Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.488Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call "supergraphenes") a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},
 doi = {10.5772/14118},
 journal = {Physics and Applications of Graphene - Theory}
}

@article{
 title = {Band engineering in graphene with superlattices of substitutional defects},
 type = {article},
 year = {2011},
 pages = {3250-3256},
 volume = {115},
 websites = {https://pubs.acs.org/doi/full/10.1021/jp109741s},
 month = {3},
 publisher = {American Chemical Society},
 day = {3},
 id = {8e492a9d-1f89-3a9d-ba6d-39c1da6bbecf},
 created = {2022-06-16T07:47:14.509Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.693Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {We investigate graphene superlattices of nitrogen and boron substitutional defects. Using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D6h superlattices) or open a band gap (D3h). Relevant band parameters (carrier effective masses, group velocities, and gaps, when present) are found to depend on the superlattice constant n as 1/np where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying a few superlattice parameters. © 2011 American Chemical Society.},
 bibtype = {article},
 author = {Casolo, S. and Martinazzo, R. and Tantardini, G. F.},
 doi = {10.1021/JP109741S/SUPPL_FILE/JP109741S_SI_001.PDF},
 journal = {Journal of Physical Chemistry C},
 number = {8}
}

@article{
 title = {Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method},
 type = {article},
 year = {2011},
 keywords = {harmonic oscillators,quantum theory},
 pages = {094102},
 volume = {134},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.3556940},
 month = {3},
 publisher = {American Institute of PhysicsAIP},
 day = {1},
 id = {ad760d44-2efd-30b5-aaa8-10fb9e9c2869},
 created = {2022-06-16T07:49:05.950Z},
 accessed = {2022-06-16},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.210Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {In this paper, we present benchmark results for dissipative dynamics of a harmonic oscillator coupled to an anharmonic bath of Morse oscillators. The microscopic Hamiltonian has been chosen so that...},
 bibtype = {article},
 author = {Lpez-Lpez, S. and Martinazzo, R. and Nest, M.},
 doi = {10.1063/1.3556940},
 journal = {The Journal of Chemical Physics},
 number = {9}
}

@article{
 title = {Communication: Universal Markovian reduction of Brownian particle dynamics},
 type = {article},
 year = {2011},
 keywords = {Brownian motion,Markov processes,differential equations},
 pages = {011101},
 volume = {134},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.3532408},
 month = {1},
 publisher = {American Institute of PhysicsAIP},
 day = {3},
 id = {095d79f2-df1f-3e99-96b8-4551937cf82f},
 created = {2022-06-16T07:52:44.385Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.224Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {Non-Markovian processes can often be turned Markovian by enlarging the set of variables. Here we show, by an explicit construction, how this can be done for the dynamics of a Brownian particle obey...},
 bibtype = {article},
 author = {Martinazzo, R. and Vacchini, B. and Hughes, K. H. and Burghardt, I.},
 doi = {10.1063/1.3532408},
 journal = {The Journal of Chemical Physics},
 number = {1}
}

@article{
 title = {Generalized CC-TDSCF and LCSA: The system-energy representation},
 type = {article},
 year = {2011},
 keywords = {Hilbert spaces,SCF calculations,eigenvalues and eigenfunctions,wave functions},
 pages = {014102},
 volume = {134},
 websites = {https://aip.scitation.org/doi/abs/10.1063/1.3518418},
 month = {1},
 publisher = {American Institute of PhysicsAIP},
 day = {5},
 id = {d8aaf220-4914-3948-b38b-ffd6b6fa2c61},
 created = {2022-06-16T07:58:34.149Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.778Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gain...},
 bibtype = {article},
 author = {López-López, Sergio and Nest, Mathias and Martinazzo, Rocco},
 doi = {10.1063/1.3518418},
 journal = {The Journal of Chemical Physics},
 number = {1}
}

@article{
 title = {Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine},
 type = {article},
 year = {2010},
 keywords = {Conical intersections,Quantum dynamics,Spectral density,System-bath dynamics},
 pages = {21-29},
 volume = {377},
 month = {11},
 publisher = {North-Holland},
 day = {25},
 id = {b08c890c-5fe9-39b7-9aad-35d46b4bdd5a},
 created = {2022-06-16T07:59:42.542Z},
 accessed = {2022-06-16},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.357Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S 2-S1 conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed. © 2010 Elsevier B.V. All rights reserved.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Hughes, Keith H. and Martelli, Fausto and Burghardt, Irene},
 doi = {10.1016/J.CHEMPHYS.2010.08.010},
 journal = {Chemical Physics},
 number = {1-3}
}

@article{
 title = {Symmetry-induced band-gap opening in graphene superlattices},
 type = {article},
 year = {2010},
 pages = {245420},
 volume = {81},
 websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420},
 month = {6},
 publisher = {American Physical Society},
 day = {16},
 id = {73a388a3-7678-3c89-bf32-349a50c10f82},
 created = {2022-06-16T08:00:39.822Z},
 accessed = {2022-06-16},
 file_attached = {false},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-06-16T08:03:38.510Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {We study n×n honeycomb superlattices of defects in graphene. The considered defects are missing pz orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments and electronic-structure calculations we show that it is possible to open a band gap without breaking graphene point symmetry. This has the advantage that new Dirac cones appear right close to the gapped region. We find that the induced gaps have an approximate square-root dependence on the defect concentration x=1/ n2 and compare favorably with those found in nanoribbons at the same length scale. © 2010 The American Physical Society.},
 bibtype = {article},
 author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},
 doi = {10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM},
 journal = {Physical Review B - Condensed Matter and Materials Physics},
 number = {24}
}

@article{
 title = {Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy},
 type = {article},
 year = {2022},
 keywords = {PAHs,astrochemistry,catalysis,cosmochemistry,forsterite,fullerene,periodic DFT-D4},
 websites = {https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084},
 month = {7},
 publisher = {American Chemical Society},
 day = {27},
 id = {0954ff7f-f7ec-3c9b-a046-5e0acbcf7a14},
 created = {2022-07-28T18:12:20.486Z},
 accessed = {2022-07-28},
 file_attached = {true},
 profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},
 last_modified = {2022-07-28T18:32:40.311Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Understanding how to catalytically break the C–H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astro...},
 bibtype = {article},
 author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Kate, Inge Loes ten and Tielens, Alexander G. G. M.},
 doi = {10.1021/ACSEARTHSPACECHEM.2C00084},
 journal = {ACS Earth and Space Chemistry}
}\">\n            <i class=\"fa fa-download fa-fw\"></i> Download BibTeX\n          </a>\n        </li>\n        <li>\n          <a href=\"//bibbase.org/rss?bib=\">\n            <i class=\"fa fa-rss fa-fw\"></i> RSS Feed\n          </a>\n          </li>\n      </ul>\n      </li>\n\n      \n\n\n      \n    </ul>\n\n\n    <div class=\"alert alert-success bibbase_msg\" id=\"bibbase_msg_embed\"\n         style=\"display: none;\">\n\n      Excellent! 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To use this list on your own web site\n      or create a new web site from it,\n      <a href=\"/network/register?next=/network/newAccountWithFile%3FfileId=\"\n      >create a free account</a>. The file will be added\n      and you will be able to edit it in the File Manager.\n      We will show you instructions once you've created your account.\n    </div>\n\n    <div class=\"alert alert-warning bibbase_msg\" id=\"bibbase_msg_mendeley1\"\n         style=\"display: none;\">\n\n      <p>To the site owner:</p>\n\n      <p><strong>Action required!</strong> Mendeley is changing its\n        API. In order to keep using Mendeley with BibBase past April\n        14th, you need to:\n        <ol>\n          <li>renew the authorization for BibBase on Mendeley, and</li>\n          <li>update the BibBase URL\n            in your page the same way you did when you initially set up\n            this page.\n          </li>\n        </ol>\n      </p>\n\n      <p>\n        <a href=\"http://bibbase.org/cgi-bin/mendeley2/get.py\">\n          <i class=\"fa fa-angle-double-right\"></i>\n          Fix it now</a>\n      </p>\n    </div>\n\n  </div>\n\n\n  <div id=\"bibbase_body\">\n    \n  \n  <div class=\"bibbase_group_whole\" id=\"group_2022\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2022')\"\n      onkeypress=\"toggleGroup('group_2022')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2022</span>\n      <span class=\"bibbase_group_count\">\n        \n        (8)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022', 'https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h', event);\">\n    Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Brey,  D.; Binder,  R.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Faraday Discussions</i>.  2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h\"\n     onclick=\"log_download('brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022', 'https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/D2FD00014H\"\n     onclick=\"log_download('brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022', 'http://doi.org/10.1039/D2FD00014H', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('brey-binder-martinazzo-burghardt-signaturesofcoherentvibronicexcitondynamicsandconformationalcontrolintwodimensionalelectronicspectroscopyofconjugatedpolymers-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers},\n type = {article},\n year = {2022},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2022/fd/d2fd00014h,https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00014h},\n publisher = {The Royal Society of Chemistry},\n id = {90dc6301-d34e-368c-98a9-6e7a04e0fef4},\n created = {2022-06-07T10:42:23.595Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.182Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Two-dimensional electronic spectroscopy (2DES) signals for homo-oligomer J-aggregates are computed, with a focus on the role of structural change induced by low-frequency torsional modes along with quasi-stationary trapping effects induced by high-frequency polaronic modes. To this end, a model system is derived from an ab initio parametrized site-based Hamiltonian for oligothiophenes [Binder et al., Phys. Rev. Lett., 2018, 120, 227401]. To obtain a compact representation, we introduce a collective lattice mode whose vibronic coupling depends nonlinearly on the exciton density. As a result, an N-site model with a single polaronic mode and a single torsional mode is obtained. Further, a quantum-classical treatment is employed where the torsional mode is treated within a mean-field Ehrenfest-Langevin approximation. 2DES spectra are computed using the Equation-of-Motion Phase-Matching Approach (EOM-PMA) within a wavefunction description. It is seen that the spectra combine vibronic fine structure due to the polaronic mode and a dynamic Stokes shift due to torsional relaxation. The signatures of coherent effects and adiabatic evolution in the 2DES spectra are discussed.},\n bibtype = {article},\n author = {Brey, Dominik and Binder, Robert and Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1039/D2FD00014H},\n journal = {Faraday Discussions}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Two-dimensional electronic spectroscopy (2DES) signals for homo-oligomer J-aggregates are computed, with a focus on the role of structural change induced by low-frequency torsional modes along with quasi-stationary trapping effects induced by high-frequency polaronic modes. To this end, a model system is derived from an ab initio parametrized site-based Hamiltonian for oligothiophenes [Binder et al., Phys. Rev. Lett., 2018, 120, 227401]. To obtain a compact representation, we introduce a collective lattice mode whose vibronic coupling depends nonlinearly on the exciton density. As a result, an N-site model with a single polaronic mode and a single torsional mode is obtained. Further, a quantum-classical treatment is employed where the torsional mode is treated within a mean-field Ehrenfest-Langevin approximation. 2DES spectra are computed using the Equation-of-Motion Phase-Matching Approach (EOM-PMA) within a wavefunction description. It is seen that the spectra combine vibronic fine structure due to the polaronic mode and a dynamic Stokes shift due to torsional relaxation. The signatures of coherent effects and adiabatic evolution in the 2DES spectra are discussed.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022', 'https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970', event);\">\n    Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Błasiak,  B.; Brey,  D.; Koch,  W.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Physics</i>, 560: 111542. 8 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970\"\n     onclick=\"log_download('basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022', 'https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/J.CHEMPHYS.2022.111542\"\n     onclick=\"log_download('basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022', 'http://doi.org/10.1016/J.CHEMPHYS.2022.111542', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('basiak-brey-koch-martinazzo-burghardt-modellingultrafastdynamicsataconicalintersectionwithregularizeddiabaticstatesanapproachbasedonmultiplicativeneuralnetworks-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Modelling ultrafast dynamics at a conical intersection with regularized diabatic states: An approach based on multiplicative neural networks},\n type = {article},\n year = {2022},\n pages = {111542},\n volume = {560},\n websites = {https://linkinghub.elsevier.com/retrieve/pii/S0301010422000970},\n month = {8},\n publisher = {North-Holland},\n day = {1},\n id = {87678402-5f05-3260-bab2-a60df1d79c04},\n created = {2022-06-07T10:42:50.238Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.026Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Błasiak, Bartosz and Brey, Dominik and Koch, Werner and Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1016/J.CHEMPHYS.2022.111542},\n journal = {Chemical Physics}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7a007933-1c9e-fb73-268c-7ff553f07516/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7a007933-1c9e-fb73-268c-7ff553f07516/full_text.pdf.pdf', event);\">\n    Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Litman,  Y.; Pós,  E., S.; Box,  C., L.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Maurer,  R., J.;  and Rossi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 156(19): 194106. 5 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7a007933-1c9e-fb73-268c-7ff553f07516/full_text.pdf.pdf\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7a007933-1c9e-fb73-268c-7ff553f07516/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/5.0088399\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022', 'https://aip.scitation.org/doi/abs/10.1063/5.0088399', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/5.0088399\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022', 'http://doi.org/10.1063/5.0088399', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryitheory-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory},\n type = {article},\n year = {2022},\n pages = {194106},\n volume = {156},\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088399},\n month = {5},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {16},\n id = {40d48538-50e3-3071-ab5d-51f627a35142},\n created = {2022-06-07T10:43:13.622Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.136Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a...},\n bibtype = {article},\n author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},\n doi = {10.1063/5.0088399},\n journal = {The Journal of Chemical Physics},\n number = {19}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5d5df8d6-6acf-20b7-697a-953a3180a522/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5d5df8d6-6acf-20b7-697a-953a3180a522/full_text.pdf.pdf', event);\">\n    Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Litman,  Y.; Pós,  E., S.; Box,  C., L.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Maurer,  R., J.;  and Rossi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 156(19): 194107. 5 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5d5df8d6-6acf-20b7-697a-953a3180a522/full_text.pdf.pdf\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5d5df8d6-6acf-20b7-697a-953a3180a522/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/5.0088400\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022', 'https://aip.scitation.org/doi/abs/10.1063/5.0088400', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/5.0088400\"\n     onclick=\"log_download('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022', 'http://doi.org/10.1063/5.0088400', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('litman-ps-box-martinazzo-maurer-rossi-dissipativetunnelingratesthroughtheincorporationoffirstprincipleselectronicfrictionininstantonratetheoryiibenchmarksandapplications-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications},\n type = {article},\n year = {2022},\n pages = {194107},\n volume = {156},\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0088400},\n month = {5},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {17},\n id = {a56128b4-a66a-32b4-bd77-64da6d291451},\n created = {2022-06-07T10:43:35.985Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.013Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio elec...},\n bibtype = {article},\n author = {Litman, Y. and Pós, E. S. and Box, C. L. and Martinazzo, R. and Maurer, R. J. and Rossi, M.},\n doi = {10.1063/5.0088400},\n journal = {The Journal of Chemical Physics},\n number = {19}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio elec...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/18163232-d94f-5e97-172b-fb84351145ae/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/18163232-d94f-5e97-172b-fb84351145ae/full_text.pdf.pdf', event);\">\n    Quantum algorithms for grid-based variational time evolution.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Ollitrault,  P., J.; Jandura,  S.; Miessen,  A.; Burghardt,  I.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Tacchino,  F.;  and Tavernelli,  I.\n</span>\n\n  \n\n</span>\n\n  . 3 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/18163232-d94f-5e97-172b-fb84351145ae/full_text.pdf.pdf\"\n     onclick=\"log_download('ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/18163232-d94f-5e97-172b-fb84351145ae/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Quantum algorithms for grid-based variational time evolution [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://arxiv.org/abs/2203.02521v1\"\n     onclick=\"log_download('ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022', 'https://arxiv.org/abs/2203.02521v1', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum algorithms for grid-based variational time evolution [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.48550/arxiv.2203.02521\"\n     onclick=\"log_download('ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022', 'http://doi.org/10.48550/arxiv.2203.02521', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ollitrault-jandura-miessen-burghardt-martinazzo-tacchino-tavernelli-quantumalgorithmsforgridbasedvariationaltimeevolution-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum algorithms for grid-based variational time evolution},\n type = {article},\n year = {2022},\n websites = {https://arxiv.org/abs/2203.02521v1},\n month = {3},\n day = {4},\n id = {327c158d-698e-3722-91a6-debb0a593fbd},\n created = {2022-06-07T10:44:32.918Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.016Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The simulation of quantum dynamics calls for quantum algorithms working in\nfirst quantized grid encodings. Here, we propose a variational quantum\nalgorithm for performing quantum dynamics in first quantization. In addition to\nthe usual reduction in circuit depth conferred by variational approaches, this\nalgorithm also enjoys several advantages compared to previously proposed ones.\nFor instance, variational approaches suffer from the need for a large number of\nmeasurements. However, the grid encoding of first quantized Hamiltonians only\nrequires measuring in position and momentum bases, irrespective of the system\nsize. Their combination with variational approaches is therefore particularly\nattractive. Moreover, heuristic variational forms can be employed to overcome\nthe limitation of the hard decomposition of Trotterized first quantized\nHamiltonians into quantum gates. We apply this quantum algorithm to the\ndynamics of several systems in one and two dimensions. Our simulations exhibit\nthe previously observed numerical instabilities of variational time propagation\napproaches. We show how they can be significantly attenuated through subspace\ndiagonalization at a cost of an additional $\\mathcalO(MN^2)$ 2-qubit gates\nwhere $M$ is the number of dimensions and $N^M$ is the total number of grid\npoints.},\n bibtype = {article},\n author = {Ollitrault, Pauline J and Jandura, Sven and Miessen, Alexander and Burghardt, Irene and Martinazzo, Rocco and Tacchino, Francesco and Tavernelli, Ivano},\n doi = {10.48550/arxiv.2203.02521}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The simulation of quantum dynamics calls for quantum algorithms working in\nfirst quantized grid encodings. Here, we propose a variational quantum\nalgorithm for performing quantum dynamics in first quantization. In addition to\nthe usual reduction in circuit depth conferred by variational approaches, this\nalgorithm also enjoys several advantages compared to previously proposed ones.\nFor instance, variational approaches suffer from the need for a large number of\nmeasurements. However, the grid encoding of first quantized Hamiltonians only\nrequires measuring in position and momentum bases, irrespective of the system\nsize. Their combination with variational approaches is therefore particularly\nattractive. Moreover, heuristic variational forms can be employed to overcome\nthe limitation of the hard decomposition of Trotterized first quantized\nHamiltonians into quantum gates. We apply this quantum algorithm to the\ndynamics of several systems in one and two dimensions. Our simulations exhibit\nthe previously observed numerical instabilities of variational time propagation\napproaches. We show how they can be significantly attenuated through subspace\ndiagonalization at a cost of an additional $\\mathcalO(MN^2)$ 2-qubit gates\nwhere $M$ is the number of dimensions and $N^M$ is the total number of grid\npoints.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022', 'https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002', event);\">\n    Quantum Dynamics with Electronic Friction.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review Letters</i>, 128(20): 206002. 5 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002\"\n     onclick=\"log_download('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022', 'https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum Dynamics with Electronic Friction [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevLett.128.206002\"\n     onclick=\"log_download('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022', 'http://doi.org/10.1103/PhysRevLett.128.206002', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum Dynamics with Electronic Friction},\n type = {article},\n year = {2022},\n pages = {206002},\n volume = {128},\n websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.206002},\n month = {5},\n publisher = {American Physical Society},\n day = {20},\n id = {5b3a13b1-6376-3e54-b642-a9f8c0874d98},\n created = {2022-06-07T10:44:56.614Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.040Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1103/PhysRevLett.128.206002},\n journal = {Physical Review Letters},\n number = {20}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-burghardt-quantumtheoryofelectronicfriction-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-burghardt-quantumtheoryofelectronicfriction-2022', 'https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215', event);\">\n    Quantum theory of electronic friction.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review A</i>, 105(5): 052215. 5 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215\"\n     onclick=\"log_download('martinazzo-burghardt-quantumtheoryofelectronicfriction-2022', 'https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum theory of electronic friction [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevA.105.052215\"\n     onclick=\"log_download('martinazzo-burghardt-quantumtheoryofelectronicfriction-2022', 'http://doi.org/10.1103/PhysRevA.105.052215', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-burghardt-quantumtheoryofelectronicfriction-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-burghardt-quantumtheoryofelectronicfriction-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum theory of electronic friction},\n type = {article},\n year = {2022},\n pages = {052215},\n volume = {105},\n websites = {https://journals.aps.org/pra/abstract/10.1103/PhysRevA.105.052215},\n month = {5},\n publisher = {American Physical Society},\n day = {20},\n id = {a5e761d1-4cfd-3ff8-849a-85b0b9ae969e},\n created = {2022-06-07T10:45:07.230Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.028Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1103/PhysRevA.105.052215},\n journal = {Physical Review A},\n number = {5}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/151129ac-bc7c-8d13-4b37-3c90cd6d8a6e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/151129ac-bc7c-8d13-4b37-3c90cd6d8a6e/full_text.pdf.pdf', event);\">\n    Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Campisi,  D.; Lamberts,  T.; Dzade,  N., Y.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Kate,  I., L., t.;  and Tielens,  A., G., G., M.\n</span>\n\n  \n\n</span>\n\n  <i>ACS Earth and Space Chemistry</i>. 7 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/151129ac-bc7c-8d13-4b37-3c90cd6d8a6e/full_text.pdf.pdf\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/151129ac-bc7c-8d13-4b37-3c90cd6d8a6e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022', 'https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACSEARTHSPACECHEM.2C00084\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022', 'http://doi.org/10.1021/ACSEARTHSPACECHEM.2C00084', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('campisi-lamberts-dzade-martinazzo-kate-tielens-adsorptionofpolycyclicaromatichydrocarbonsandc60ontoforsteritechbondactivationbytheschottkyvacancy-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy},\n type = {article},\n year = {2022},\n keywords = {PAHs,astrochemistry,catalysis,cosmochemistry,forsterite,fullerene,periodic DFT-D4},\n websites = {https://pubs.acs.org/doi/full/10.1021/acsearthspacechem.2c00084},\n month = {7},\n publisher = {American Chemical Society},\n day = {27},\n id = {0954ff7f-f7ec-3c9b-a046-5e0acbcf7a14},\n created = {2022-07-28T18:12:20.486Z},\n accessed = {2022-07-28},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-07-28T18:32:40.311Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Understanding how to catalytically break the C–H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astro...},\n bibtype = {article},\n author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Kate, Inge Loes ten and Tielens, Alexander G. G. M.},\n doi = {10.1021/ACSEARTHSPACECHEM.2C00084},\n journal = {ACS Earth and Space Chemistry}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Understanding how to catalytically break the C–H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astro...\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2021\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2021')\"\n      onkeypress=\"toggleGroup('group_2021')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2021</span>\n      <span class=\"bibbase_group_count\">\n        \n        (8)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/11934670-e975-8ae5-74d3-06d0698eac0e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/11934670-e975-8ae5-74d3-06d0698eac0e/full_text.pdf.pdf', event);\">\n    Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Campisi,  D.; Lamberts,  T.; Dzade,  N., Y.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Ten Kate,  I., L.;  and Tielens,  A., G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 125(13): 2770-2781. 4 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/11934670-e975-8ae5-74d3-06d0698eac0e/full_text.pdf.pdf\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/11934670-e975-8ae5-74d3-06d0698eac0e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021', 'https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG\"\n     onclick=\"log_download('campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021', 'http://doi.org/10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('campisi-lamberts-dzade-martinazzo-tenkate-tielens-interactionofaromaticmoleculeswithforsteriteaccuracyoftheperiodicdftd4method-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method},\n type = {article},\n year = {2021},\n pages = {2770-2781},\n volume = {125},\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c02326},\n month = {4},\n publisher = {American Chemical Society},\n day = {8},\n id = {263eaf6f-a963-3ae2-8497-478aa9cf6e42},\n created = {2022-06-07T10:38:18.494Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.719Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the 010 forsterite (Mg2SiO4) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine 010 forsterite surface and with transition-metal cations (Fe2+ and Ni2+) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped 010 forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02-0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.},\n bibtype = {article},\n author = {Campisi, Dario and Lamberts, Thanja and Dzade, Nelson Y. and Martinazzo, Rocco and Ten Kate, Inge Loes and Tielens, Alexander G.G.M.},\n doi = {10.1021/ACS.JPCA.1C02326/ASSET/IMAGES/LARGE/JP1C02326_0010.JPEG},\n journal = {Journal of Physical Chemistry A},\n number = {13}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the 010 forsterite (Mg2SiO4) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine 010 forsterite surface and with transition-metal cations (Fe2+ and Ni2+) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped 010 forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02-0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pollak-martinazzo-lowerboundsforcoulombicsystems-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/674a5801-1a2d-c37f-3e39-4e83f3aef966/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pollak-martinazzo-lowerboundsforcoulombicsystems-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/674a5801-1a2d-c37f-3e39-4e83f3aef966/full_text.pdf.pdf', event);\">\n    Lower Bounds for Coulombic Systems.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pollak,  E.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Theory and Computation</i>, 17(3): 1535-1547. 3 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/674a5801-1a2d-c37f-3e39-4e83f3aef966/full_text.pdf.pdf\"\n     onclick=\"log_download('pollak-martinazzo-lowerboundsforcoulombicsystems-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/674a5801-1a2d-c37f-3e39-4e83f3aef966/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Lower Bounds for Coulombic Systems [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301\"\n     onclick=\"log_download('pollak-martinazzo-lowerboundsforcoulombicsystems-2021', 'https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Lower Bounds for Coulombic Systems [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF\"\n     onclick=\"log_download('pollak-martinazzo-lowerboundsforcoulombicsystems-2021', 'http://doi.org/10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pollak-martinazzo-lowerboundsforcoulombicsystems-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pollak-martinazzo-lowerboundsforcoulombicsystems-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Lower Bounds for Coulombic Systems},\n type = {article},\n year = {2021},\n pages = {1535-1547},\n volume = {17},\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01301},\n month = {3},\n publisher = {American Chemical Society},\n day = {9},\n id = {05262d9a-6fde-3c40-a9c9-607a935ad130},\n created = {2022-06-07T10:39:10.317Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.140Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {As of the writing of this paper, lower bounds are not a staple of quantum chemistry computations and for good reason. All previous attempts at applying lower bound theory to Coulombic systems led to lower bounds whose quality was inferior to the Ritz upper bounds so that their added value was minimal. Even our recent improvements upon Temple&#x27;s lower bound theory were limited to Lanczos basis sets and these are not available to atoms and molecules due to the Coulomb singularity. In the present paper, we overcome these problems by deriving a rather simple eigenvalue equation whose roots, under appropriate conditions, give lower bounds which are competitive with the Ritz upper bounds. The input for the theory is the Ritz eigenvalues and their variances; there is no need to compute the full matrix of the squared Hamiltonian. Along the way, we present a Cauchy-Schwartz inequality which underlies many aspects of lower bound theory. We also show that within the matrix Hamiltonian theory used here, the methods of Lehmann and our recent self-consistent lower bound theory (J. Chem. Phys. 2020, 115, 244110) are identical. Examples include implementation to the hydrogen and helium atoms.},\n bibtype = {article},\n author = {Pollak, Eli and Martinazzo, Rocco},\n doi = {10.1021/ACS.JCTC.0C01301/ASSET/IMAGES/MEDIUM/CT0C01301_M086.GIF},\n journal = {Journal of Chemical Theory and Computation},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  As of the writing of this paper, lower bounds are not a staple of quantum chemistry computations and for good reason. All previous attempts at applying lower bound theory to Coulombic systems led to lower bounds whose quality was inferior to the Ritz upper bounds so that their added value was minimal. Even our recent improvements upon Temple's lower bound theory were limited to Lanczos basis sets and these are not available to atoms and molecules due to the Coulomb singularity. In the present paper, we overcome these problems by deriving a rather simple eigenvalue equation whose roots, under appropriate conditions, give lower bounds which are competitive with the Ritz upper bounds. The input for the theory is the Ritz eigenvalues and their variances; there is no need to compute the full matrix of the squared Hamiltonian. Along the way, we present a Cauchy-Schwartz inequality which underlies many aspects of lower bound theory. We also show that within the matrix Hamiltonian theory used here, the methods of Lehmann and our recent self-consistent lower bound theory (J. Chem. Phys. 2020, 115, 244110) are identical. Examples include implementation to the hydrogen and helium atoms.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ca49b68-882d-d9ff-29cc-aa0fb0ef10d6/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ca49b68-882d-d9ff-29cc-aa0fb0ef10d6/full_text.pdf.pdf', event);\">\n    Comment on \"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions\" [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)].\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>J. Chem. Phys</i>, 153: 234114. 2 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ca49b68-882d-d9ff-29cc-aa0fb0ef10d6/full_text.pdf.pdf\"\n     onclick=\"log_download('martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ca49b68-882d-d9ff-29cc-aa0fb0ef10d6/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Comment on &quot;Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions&quot; [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)] [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://arxiv.org/abs/2102.12117v1\"\n     onclick=\"log_download('martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021', 'https://arxiv.org/abs/2102.12117v1', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Comment on &quot;Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions&quot; [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)] [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.48550/arxiv.2102.12117\"\n     onclick=\"log_download('martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021', 'http://doi.org/10.48550/arxiv.2102.12117', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-burghardt-commentonregularizingthemctdhequationsofmotionthroughanoptimalchoiceontheflyiespawningofunoccupiedsingleparticlefunctionsdmendivetapiahdmeyerjchemphys1532341142020-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Comment on &quot;Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions&quot; [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)]},\n type = {article},\n year = {2021},\n pages = {234114},\n volume = {153},\n websites = {https://arxiv.org/abs/2102.12117v1},\n month = {2},\n day = {24},\n id = {4c80d3a1-e0ec-3684-8418-8ad712f95dc9},\n created = {2022-06-07T10:39:36.278Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.262Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The purpose of the present Comment is to point out the connection between an\napproach to spawning and regularization that was recently introduced by D.\nMendive-Tapia and H.-D. Meyer [J. Chem. Phys. 153, 234114 (2020)] in the\ncontext of the Multiconfiguration Time-Dependent Hartree (MCTDH) method, and\nearlier work where adaptive variational quantum propagation based on the\nLocal-in-Time Error (LITE) was introduced [R. Martinazzo and I. Burghardt,\nPhys. Rev. Lett. 124, 150601 (2020); arXiv:1907.00841 [quant-ph] (2019)].\nFurthermore, we show that the LITE represents a gauge-invariant distance which\nprovides a natural, physically sound tool for adaptive quantum dynamics.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.48550/arxiv.2102.12117},\n journal = {J. Chem. Phys}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The purpose of the present Comment is to point out the connection between an\napproach to spawning and regularization that was recently introduced by D.\nMendive-Tapia and H.-D. Meyer [J. Chem. Phys. 153, 234114 (2020)] in the\ncontext of the Multiconfiguration Time-Dependent Hartree (MCTDH) method, and\nearlier work where adaptive variational quantum propagation based on the\nLocal-in-Time Error (LITE) was introduced [R. Martinazzo and I. Burghardt,\nPhys. Rev. Lett. 124, 150601 (2020); arXiv:1907.00841 [quant-ph] (2019)].\nFurthermore, we show that the LITE represents a gauge-invariant distance which\nprovides a natural, physically sound tool for adaptive quantum dynamics.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://doi.org/10.21203/rs.3.rs-492850/v1\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'https://doi.org/10.21203/rs.3.rs-492850/v1', event);\">\n    Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann's Method for Low-lying Eigenvalues.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Ronto,  M.; Pollak,  E.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  .  2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://doi.org/10.21203/rs.3.rs-492850/v1\"\n     onclick=\"log_download('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'https://doi.org/10.21203/rs.3.rs-492850/v1', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann&#x27;s Method for Low-lying Eigenvalues [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.21203/rs.3.rs-492850/v1\"\n     onclick=\"log_download('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'http://doi.org/10.21203/rs.3.rs-492850/v1', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann&#x27;s Method for Low-lying Eigenvalues},\n type = {article},\n year = {2021},\n keywords = {Ritz eigenvalues,Self-Consistent Lower Bound Theory (SCLBT),energy levels},\n websites = {https://doi.org/10.21203/rs.3.rs-492850/v1},\n id = {7f64dae5-5474-336e-921f-dde83067c9e2},\n created = {2022-06-07T10:39:52.406Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.131Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds.},\n bibtype = {article},\n author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},\n doi = {10.21203/rs.3.rs-492850/v1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021', 'https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805', event);\">\n    The Different Story of π Bonds.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Cappelletti,  M.; Leccese,  M.; Cococcioni,  M.; Proserpio,  D., M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Molecules 2021, Vol. 26, Page 3805</i>, 26(13): 3805. 6 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805\"\n     onclick=\"log_download('cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021', 'https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"The Different Story of π Bonds [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.3390/MOLECULES26133805\"\n     onclick=\"log_download('cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021', 'http://doi.org/10.3390/MOLECULES26133805', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('cappelletti-leccese-cococcioni-proserpio-martinazzo-thedifferentstoryofbonds-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {The Different Story of π Bonds},\n type = {article},\n year = {2021},\n keywords = {DFT,Hubbard,bending,multiple bonding,trans,π distortivity},\n pages = {3805},\n volume = {26},\n websites = {https://www.mdpi.com/1420-3049/26/13/3805/htm,https://www.mdpi.com/1420-3049/26/13/3805},\n month = {6},\n publisher = {Multidisciplinary Digital Publishing Institute},\n day = {22},\n id = {6b809bb3-76db-399d-9608-b3ca46a11dd5},\n created = {2022-06-07T10:40:25.179Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.283Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.},\n bibtype = {article},\n author = {Cappelletti, Marco and Leccese, Mirko and Cococcioni, Matteo and Proserpio, Davide M. and Martinazzo, Rocco},\n doi = {10.3390/MOLECULES26133805},\n journal = {Molecules 2021, Vol. 26, Page 3805},\n number = {13}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021', 'http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002', event);\">\n    Quantum Dynamics with Electronic Friction.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review Letters</i>, 128(20): 206002. 8 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002\"\n     onclick=\"log_download('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021', 'http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum Dynamics with Electronic Friction [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevLett.128.206002\"\n     onclick=\"log_download('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021', 'http://doi.org/10.1103/PhysRevLett.128.206002', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-burghardt-quantumdynamicswithelectronicfriction-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum Dynamics with Electronic Friction},\n type = {article},\n year = {2021},\n pages = {206002},\n volume = {128},\n websites = {http://arxiv.org/abs/2108.02622,http://dx.doi.org/10.1103/PhysRevLett.128.206002},\n month = {8},\n day = {5},\n id = {1291ec58-c5a7-3ee2-aa7e-06c3aef23330},\n created = {2022-06-07T10:40:39.503Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.369Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei are treated quantally. The ensuing equation of motion for the nuclear wavefunction is a non-linear Schr\\&quot;odinger equation including a friction term. The resulting friction kernel agrees with a previously derived mixed quantum-classical result by Dou, Miao \\&amp; Subotnik (\\emphPhys. Rev. Lett. \\textbf119, 046001 (2017)), except for a \\emphpseudo-magnetic contribution in the latter that is here removed. More specifically, it is shown that the electron dynamics generally washes out the\\emph gauge fields appearing in the adiabatic dynamics. However, at T=0 K, the \\emphpseudo-magnetic force is fully re-established in the typical situation where the electrons respond rapidy on the slow time-scale of the nuclear dynamics (Markov limit). Hence, we predict Berry&#x27;s phase effects to be observable also in the presence of electronic friction, and non-trivial geometric phases should be attainable for molecules on metallic magnetic surfaces.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1103/PhysRevLett.128.206002},\n journal = {Physical Review Letters},\n number = {20}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei are treated quantally. The ensuing equation of motion for the nuclear wavefunction is a non-linear Schr\\\"odinger equation including a friction term. The resulting friction kernel agrees with a previously derived mixed quantum-classical result by Dou, Miao \\& Subotnik (\\emphPhys. Rev. Lett. \\textbf119, 046001 (2017)), except for a \\emphpseudo-magnetic contribution in the latter that is here removed. More specifically, it is shown that the electron dynamics generally washes out the\\emph gauge fields appearing in the adiabatic dynamics. However, at T=0 K, the \\emphpseudo-magnetic force is fully re-established in the typical situation where the electrons respond rapidy on the slow time-scale of the nuclear dynamics (Markov limit). Hence, we predict Berry's phase effects to be observable also in the presence of electronic friction, and non-trivial geometric phases should be attainable for molecules on metallic magnetic surfaces.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/4dbeb870-62d6-512d-4a8d-ab7c5b5f76ca/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/4dbeb870-62d6-512d-4a8d-ab7c5b5f76ca/full_text.pdf.pdf', event);\">\n    Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Ronto,  M.; Pollak,  E.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Scientific Reports 2021 11:1</i>, 11(1): 1-14. 12 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/4dbeb870-62d6-512d-4a8d-ab7c5b5f76ca/full_text.pdf.pdf\"\n     onclick=\"log_download('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/4dbeb870-62d6-512d-4a8d-ab7c5b5f76ca/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://www.nature.com/articles/s41598-021-02473-y\"\n     onclick=\"log_download('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'https://www.nature.com/articles/s41598-021-02473-y', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1038/s41598-021-02473-y\"\n     onclick=\"log_download('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021', 'http://doi.org/10.1038/s41598-021-02473-y', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ronto-pollak-martinazzo-comparisonofanimprovedselfconsistentlowerboundtheorywithlehmannsmethodforlowlyingeigenvalues-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues},\n type = {article},\n year = {2021},\n keywords = {Applied mathematics,Chemical physics,Quantum chemistry},\n pages = {1-14},\n volume = {11},\n websites = {https://www.nature.com/articles/s41598-021-02473-y},\n month = {12},\n publisher = {Nature Publishing Group},\n day = {6},\n id = {6346d0d3-d7cf-36bd-8c66-a794edc2c3ab},\n created = {2022-06-07T10:41:06.652Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.147Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds. Lehmann presented a method that in principle optimizes Temple’s lower bounds with significantly improved results. We have recently formulated a Self-Consistent Lower Bound Theory (SCLBT), which improves upon Temple’s results. In this paper, we further improve the SCLBT and compare its quality with Lehmann’s theory. The Lánczos algorithm for constructing the Hamiltonian matrix simplifies Lehmann’s theory and is essential for the SCLBT method. Using two lattice Hamiltonians, we compared the improved SCLBT (iSCLBT) with its previous implementation as well as with Lehmann’s lower bound theory. The novel iSCLBT exhibits a significant improvement over the previous version. Both Lehmann’s theory and the SCLBT variants provide significantly better lower bounds than those obtained from Weinstein’s and Temple’s methods. Compared to each other, the Lehmann and iSCLBT theories exhibit similar performance in terms of the quality and convergence of the lower bounds. By increasing the number of states included in the calculations, the lower bounds are tighter and their quality becomes comparable with that of the Ritz upper bounds. Both methods are suitable for providing lower bounds for low-lying excited states as well. Compared to Lehmann’s theory, one of the advantages of the iSCLBT method is that it does not necessarily require the Weinstein lower bound for its initial input, but Ritz eigenvalue estimates can also be used. Especially owing to this property the iSCLBT method sometimes exhibits improved convergence compared to that of Lehmann’s lower bounds},\n bibtype = {article},\n author = {Ronto, Miklos and Pollak, Eli and Martinazzo, Rocco},\n doi = {10.1038/s41598-021-02473-y},\n journal = {Scientific Reports 2021 11:1},\n number = {1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Ritz eigenvalues only provide upper bounds for the energy levels, while obtaining lower bounds requires at least the calculation of the variances associated with these eigenvalues. The well-known Weinstein and Temple lower bounds based on the eigenvalues and variances converge very slowly and their quality is considerably worse than that of the Ritz upper bounds. Lehmann presented a method that in principle optimizes Temple’s lower bounds with significantly improved results. We have recently formulated a Self-Consistent Lower Bound Theory (SCLBT), which improves upon Temple’s results. In this paper, we further improve the SCLBT and compare its quality with Lehmann’s theory. The Lánczos algorithm for constructing the Hamiltonian matrix simplifies Lehmann’s theory and is essential for the SCLBT method. Using two lattice Hamiltonians, we compared the improved SCLBT (iSCLBT) with its previous implementation as well as with Lehmann’s lower bound theory. The novel iSCLBT exhibits a significant improvement over the previous version. Both Lehmann’s theory and the SCLBT variants provide significantly better lower bounds than those obtained from Weinstein’s and Temple’s methods. Compared to each other, the Lehmann and iSCLBT theories exhibit similar performance in terms of the quality and convergence of the lower bounds. By increasing the number of states included in the calculations, the lower bounds are tighter and their quality becomes comparable with that of the Ritz upper bounds. Both methods are suitable for providing lower bounds for low-lying excited states as well. Compared to Lehmann’s theory, one of the advantages of the iSCLBT method is that it does not necessarily require the Weinstein lower bound for its initial input, but Ritz eigenvalue estimates can also be used. Especially owing to this property the iSCLBT method sometimes exhibits improved convergence compared to that of Lehmann’s lower bounds\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/78253b4c-c61e-9f93-790f-1c4cf62fbe46/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/78253b4c-c61e-9f93-790f-1c4cf62fbe46/full_text.pdf.pdf', event);\">\n    Lower Bounds for Nonrelativistic Atomic Energies.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Ireland,  R., T.; Jeszenszki,  P.; Mátyus,  E.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Ronto,  M.;  and Pollak,  E.\n</span>\n\n  \n\n</span>\n\n  <i>ACS Physical Chemistry Au</i>, 2(1): 23-37. 1 2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/78253b4c-c61e-9f93-790f-1c4cf62fbe46/full_text.pdf.pdf\"\n     onclick=\"log_download('ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/78253b4c-c61e-9f93-790f-1c4cf62fbe46/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Lower Bounds for Nonrelativistic Atomic Energies [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018\"\n     onclick=\"log_download('ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021', 'https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Lower Bounds for Nonrelativistic Atomic Energies [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACSPHYSCHEMAU.1C00018\"\n     onclick=\"log_download('ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021', 'http://doi.org/10.1021/ACSPHYSCHEMAU.1C00018', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ireland-jeszenszki-mtyus-martinazzo-ronto-pollak-lowerboundsfornonrelativisticatomicenergies-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Lower Bounds for Nonrelativistic Atomic Energies},\n type = {article},\n year = {2021},\n keywords = {Cauchy−Schwartz inequality,atomic energies,explicitly correlated Gaussians,lower bounds,two- and three-electron atoms},\n pages = {23-37},\n volume = {2},\n websites = {https://pubs.acs.org/doi/full/10.1021/acsphyschemau.1c00018},\n month = {1},\n publisher = {American Chemical Society},\n day = {26},\n id = {fabb104c-566f-3e72-addd-fc3ceb3b8f95},\n created = {2022-06-07T10:41:58.928Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.033Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation...},\n bibtype = {article},\n author = {Ireland, Robbie T. and Jeszenszki, Peter and Mátyus, Edit and Martinazzo, Rocco and Ronto, Miklos and Pollak, Eli},\n doi = {10.1021/ACSPHYSCHEMAU.1C00018},\n journal = {ACS Physical Chemistry Au},\n number = {1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation...\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2020\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2020')\"\n      onkeypress=\"toggleGroup('group_2020')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2020</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/74d73f61-d3dc-8acb-0ce7-daa254ed03d6/PhysRevLett124150601.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/74d73f61-d3dc-8acb-0ce7-daa254ed03d6/PhysRevLett124150601.pdf.pdf', event);\">\n    Local-in-Time Error in Variational Quantum Dynamics.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review Letters</i>, 124(15): 150601. 4 2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/74d73f61-d3dc-8acb-0ce7-daa254ed03d6/PhysRevLett124150601.pdf.pdf\"\n     onclick=\"log_download('martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/74d73f61-d3dc-8acb-0ce7-daa254ed03d6/PhysRevLett124150601.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Local-in-Time Error in Variational Quantum Dynamics [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601\"\n     onclick=\"log_download('martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020', 'https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Local-in-Time Error in Variational Quantum Dynamics [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM\"\n     onclick=\"log_download('martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020', 'http://doi.org/10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-burghardt-localintimeerrorinvariationalquantumdynamics-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Local-in-Time Error in Variational Quantum Dynamics},\n type = {article},\n year = {2020},\n pages = {150601},\n volume = {124},\n websites = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.150601},\n month = {4},\n publisher = {American Physical Society},\n day = {17},\n id = {2cac1640-e9a6-3b36-b76a-4673e0d3e2ed},\n created = {2022-06-07T10:34:17.763Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:38:43.220Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The McLachlan &quot;minimum-distance&quot; principle for optimizing approximate solutions of the time-dependent Schrödinger equation is revisited, with a focus on the local-in-time error accompanying the variational solutions. Simple, exact expressions are provided for this error, which are then evaluated in illustrative cases, notably the widely used mean-field approach and the adiabatic quantum molecular dynamics. Based on these findings, we demonstrate the rigorous formulation of an adaptive scheme that resizes on the fly the underlying variational manifold and, hence, optimizes the overall computational cost of a quantum dynamical simulation. Such adaptive schemes are a crucial requirement for devising and applying direct quantum dynamical methods to molecular and condensed-phase problems.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1103/PHYSREVLETT.124.150601/FIGURES/2/MEDIUM},\n journal = {Physical Review Letters},\n number = {15}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The McLachlan \"minimum-distance\" principle for optimizing approximate solutions of the time-dependent Schrödinger equation is revisited, with a focus on the local-in-time error accompanying the variational solutions. Simple, exact expressions are provided for this error, which are then evaluated in illustrative cases, notably the widely used mean-field approach and the adiabatic quantum molecular dynamics. Based on these findings, we demonstrate the rigorous formulation of an adaptive scheme that resizes on the fly the underlying variational manifold and, hence, optimizes the overall computational cost of a quantum dynamical simulation. Such adaptive schemes are a crucial requirement for devising and applying direct quantum dynamical methods to molecular and condensed-phase problems.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/70b843b3-6c1d-3013-0a43-b86ce95e254a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/70b843b3-6c1d-3013-0a43-b86ce95e254a/full_text.pdf.pdf', event);\">\n    Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Pollak,  E.\n</span>\n\n  \n\n</span>\n\n  <i>Proceedings of the National Academy of Sciences of the United States of America</i>, 117(28): 16181-16186. 7 2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/70b843b3-6c1d-3013-0a43-b86ce95e254a/full_text.pdf.pdf\"\n     onclick=\"log_download('martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/70b843b3-6c1d-3013-0a43-b86ce95e254a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://github.com/rocco-martinazzo/LowerBounds.y\"\n     onclick=\"log_download('martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020', 'https://github.com/rocco-martinazzo/LowerBounds.y', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF\"\n     onclick=\"log_download('martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020', 'http://doi.org/10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-pollak-lowerboundstoeigenvaluesoftheschrdingerequationbysolutionofa90ychallenge-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge},\n type = {article},\n year = {2020},\n keywords = {Energy eigenstates,Lattice models,Lower bound,Quantum chemistry},\n pages = {16181-16186},\n volume = {117},\n websites = {https://github.com/rocco-martinazzo/LowerBounds.y},\n month = {7},\n publisher = {National Academy of Sciences},\n day = {14},\n id = {e4b74591-5303-3050-bf0c-2a9b5a053022},\n created = {2022-06-07T10:37:08.663Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.306Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276–293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple’s lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple’s result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz’s upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Pollak, Eli},\n doi = {10.1073/PNAS.2007093117/SUPPL_FILE/PNAS.2007093117.SAPP.PDF},\n journal = {Proceedings of the National Academy of Sciences of the United States of America},\n number = {28}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276–293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple’s lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple’s result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz’s upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/5.0009436\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020', 'https://aip.scitation.org/doi/abs/10.1063/5.0009436', event);\">\n    Self-consistent theory of lower bounds for eigenvalues.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pollak,  E.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 152(24): 244110. 6 2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/5.0009436\"\n     onclick=\"log_download('pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020', 'https://aip.scitation.org/doi/abs/10.1063/5.0009436', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Self-consistent theory of lower bounds for eigenvalues [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/5.0009436\"\n     onclick=\"log_download('pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020', 'http://doi.org/10.1063/5.0009436', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pollak-martinazzo-selfconsistenttheoryoflowerboundsforeigenvalues-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Self-consistent theory of lower bounds for eigenvalues},\n type = {article},\n year = {2020},\n pages = {244110},\n volume = {152},\n websites = {https://aip.scitation.org/doi/abs/10.1063/5.0009436},\n month = {6},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {23},\n id = {53849492-2f3f-388f-aaaa-bd1a03f8dfa9},\n created = {2022-06-07T10:37:30.655Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.203Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A rigorous practically applicable theory is presented for obtaining lower bounds to eigenvalues of Hermitian operators, whether the ground state or excited states. Algorithms are presented for comp...},\n bibtype = {article},\n author = {Pollak, Eli and Martinazzo, Rocco},\n doi = {10.1063/5.0009436},\n journal = {The Journal of Chemical Physics},\n number = {24}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A rigorous practically applicable theory is presented for obtaining lower bounds to eigenvalues of Hermitian operators, whether the ground state or excited states. Algorithms are presented for comp...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020', 'https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018', event);\">\n    Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bossi,  A.; Arnaboldi,  S.; Castellano,  C.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Cauteruccio,  S.\n</span>\n\n  \n\n</span>\n\n  <i>Advanced Optical Materials</i>, 8(22): 2001018. 11 2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018\"\n     onclick=\"log_download('bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020', 'https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/ADOM.202001018\"\n     onclick=\"log_download('bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020', 'http://doi.org/10.1002/ADOM.202001018', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bossi-arnaboldi-castellano-martinazzo-cauteruccio-benzodithienylsilanesfororganicelectronicsaiesolidstateblueemittersandhightripletenergychargetransportmaterials-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials},\n type = {article},\n year = {2020},\n keywords = {AIE,OLEDs,benzodithiophenes,blue emitters,host materials,silanes},\n pages = {2001018},\n volume = {8},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202001018,https://onlinelibrary.wiley.com/doi/10.1002/adom.202001018},\n month = {11},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {1},\n id = {4fe2f3cd-0ffa-3a0d-9ab4-00e7956e4539},\n created = {2022-06-07T10:37:50.646Z},\n accessed = {2022-06-07},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T10:49:16.361Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A novel class of benzo[1,2-b:4,3-b′]dithienyl (BDT) silanes 1–3 in which a tetrahedral silicon atom connects two BDT units is developed as high triplet energy 3D-host. The photophysical and electrochemical properties of these structures are investigated, demonstrating that the peculiar features of the constituting BDT units are preserved in the corresponding silanes. All compounds display deep UV absorption (Eg = 4.10–3.52 eV) and fluorescent emission (300–400 nm for 1 and 2, and 350–450 nm for 3). Phosphorescence is observed at low temperature and the respective T1 states set at 2.65, 2.59, and 2.25 eV. Emission efficiency in solution is as high as 0.18 in 3. Compound 1 crystallizes in two monoclinic structures without relevant intra-inter-molecular contacts; both display similar and intriguing aggregation induced emission-like deep blue emission (390–397 nm) with quantum yield up to 13%. A blue and a green emissive organic light emitting diode devices are realized using silane 1 as semiconductive host material. The perfect sensitization of the green Ir(ppy)3 emitter results in a device which nicely compares, in terms of efficiency, with a standard one. The blue FIrpic emitter is instead only partially sensitized on account of the too closed triplets.},\n bibtype = {article},\n author = {Bossi, Alberto and Arnaboldi, Serena and Castellano, Carlo and Martinazzo, Rocco and Cauteruccio, Silvia},\n doi = {10.1002/ADOM.202001018},\n journal = {Advanced Optical Materials},\n number = {22}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A novel class of benzo[1,2-b:4,3-b′]dithienyl (BDT) silanes 1–3 in which a tetrahedral silicon atom connects two BDT units is developed as high triplet energy 3D-host. The photophysical and electrochemical properties of these structures are investigated, demonstrating that the peculiar features of the constituting BDT units are preserved in the corresponding silanes. All compounds display deep UV absorption (Eg = 4.10–3.52 eV) and fluorescent emission (300–400 nm for 1 and 2, and 350–450 nm for 3). Phosphorescence is observed at low temperature and the respective T1 states set at 2.65, 2.59, and 2.25 eV. Emission efficiency in solution is as high as 0.18 in 3. Compound 1 crystallizes in two monoclinic structures without relevant intra-inter-molecular contacts; both display similar and intriguing aggregation induced emission-like deep blue emission (390–397 nm) with quantum yield up to 13%. A blue and a green emissive organic light emitting diode devices are realized using silane 1 as semiconductive host material. The perfect sensitization of the green Ir(ppy)3 emitter results in a device which nicely compares, in terms of efficiency, with a standard one. The blue FIrpic emitter is instead only partially sensitized on account of the too closed triplets.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/197ca498-d224-69cf-18cb-e4f7f2fcddba/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/197ca498-d224-69cf-18cb-e4f7f2fcddba/full_text.pdf.pdf', event);\">\n    Superhydrogenation of pentacene: the reactivity of zigzag-edges.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Campisi,  D.; Simonsen,  F., D., S.; Thrower,  J., D.; Jaganathan,  R.; Hornekær,  L.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tielens,  A., G.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 22(3): 1557-1565. 1 2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/197ca498-d224-69cf-18cb-e4f7f2fcddba/full_text.pdf.pdf\"\n     onclick=\"log_download('campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/197ca498-d224-69cf-18cb-e4f7f2fcddba/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Superhydrogenation of pentacene: the reactivity of zigzag-edges [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e\"\n     onclick=\"log_download('campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020', 'https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Superhydrogenation of pentacene: the reactivity of zigzag-edges [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C9CP05440E\"\n     onclick=\"log_download('campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020', 'http://doi.org/10.1039/C9CP05440E', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('campisi-simonsen-thrower-jaganathan-hornekr-martinazzo-tielens-superhydrogenationofpentacenethereactivityofzigzagedges-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Superhydrogenation of pentacene: the reactivity of zigzag-edges},\n type = {article},\n year = {2020},\n pages = {1557-1565},\n volume = {22},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05440e,https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e},\n month = {1},\n publisher = {The Royal Society of Chemistry},\n day = {22},\n id = {679e1d94-e76a-3364-a6ea-9f060289969e},\n created = {2022-06-07T13:52:43.117Z},\n accessed = {2022-06-07},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:19:54.186Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.},\n bibtype = {article},\n author = {Campisi, Dario and Simonsen, Frederik Doktor S. and Thrower, John D. and Jaganathan, Rijutha and Hornekær, Liv and Martinazzo, Rocco and Tielens, Alexander G.G.M.},\n doi = {10.1039/C9CP05440E},\n journal = {Physical Chemistry Chemical Physics},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2019\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2019')\"\n      onkeypress=\"toggleGroup('group_2019')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2019</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/37a526d0-b1f1-9c99-7482-0a13c1987892/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/37a526d0-b1f1-9c99-7482-0a13c1987892/full_text.pdf.pdf', event);\">\n    Dual-Route Hydrogenation of the Graphene/Ni Interface.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Lizzit,  D.; Trioni,  M., I.; Bignardi,  L.; Lacovig,  P.; Lizzit,  S.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Larciprete,  R.\n</span>\n\n  \n\n</span>\n\n  <i>ACS Nano</i>, 13(2): 1828-1838. 2 2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/37a526d0-b1f1-9c99-7482-0a13c1987892/full_text.pdf.pdf\"\n     onclick=\"log_download('lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/37a526d0-b1f1-9c99-7482-0a13c1987892/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Dual-Route Hydrogenation of the Graphene/Ni Interface [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996\"\n     onclick=\"log_download('lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019', 'https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Dual-Route Hydrogenation of the Graphene/Ni Interface [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG\"\n     onclick=\"log_download('lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019', 'http://doi.org/10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('lizzit-trioni-bignardi-lacovig-lizzit-martinazzo-larciprete-dualroutehydrogenationofthegrapheneniinterface-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Dual-Route Hydrogenation of the Graphene/Ni Interface},\n type = {article},\n year = {2019},\n keywords = {Desorption,Graphene,Hydrogenation,Intercalation,Nickel,Storage},\n pages = {1828-1838},\n volume = {13},\n websites = {https://pubs.acs.org/doi/full/10.1021/acsnano.8b07996},\n month = {2},\n publisher = {American Chemical Society},\n day = {26},\n id = {43f7389d-b0a0-32f1-a83c-468001a57378},\n created = {2022-06-08T07:24:06.894Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:26:01.808Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Nanostructured architectures based on graphene/metal interfaces might be efficiently exploited in hydrogen storage due to the attractive capability to provide adsorption sites both at the top side of graphene and at the metal substrate after intercalation. We combined in situ high-resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy with theoretical calculations to determine the arrangement of hydrogen atoms at the graphene/Ni(111) interface at room temperature. Our results show that at low coverage H atoms predominantly adsorb as monomers and that chemisorption saturates when â25% of the surface is hydrogenated. In parallel, with a much lower rate, H atoms intercalate below graphene and bind to Ni surface sites. Intercalation progressively destabilizes the C-H bonds and triggers the release of the hydrogen chemisorbed on graphene. Valence band and near-edge absorption spectroscopy demonstrate that the graphene layer is fully lifted when the Ni surface is saturated with H. Thermal programmed desorption was used to determine the stability of the hydrogenated interface. Whereas the H atoms chemisorbed on graphene remain unperturbed over a wide temperature range, the intercalated phase abruptly desorbs 50-100 K above room temperature.},\n bibtype = {article},\n author = {Lizzit, Daniel and Trioni, Mario I. and Bignardi, Luca and Lacovig, Paolo and Lizzit, Silvano and Martinazzo, Rocco and Larciprete, Rosanna},\n doi = {10.1021/ACSNANO.8B07996/ASSET/IMAGES/LARGE/NN-2018-07996R_0007.JPEG},\n journal = {ACS Nano},\n number = {2}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Nanostructured architectures based on graphene/metal interfaces might be efficiently exploited in hydrogen storage due to the attractive capability to provide adsorption sites both at the top side of graphene and at the metal substrate after intercalation. We combined in situ high-resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy with theoretical calculations to determine the arrangement of hydrogen atoms at the graphene/Ni(111) interface at room temperature. Our results show that at low coverage H atoms predominantly adsorb as monomers and that chemisorption saturates when â25% of the surface is hydrogenated. In parallel, with a much lower rate, H atoms intercalate below graphene and bind to Ni surface sites. Intercalation progressively destabilizes the C-H bonds and triggers the release of the hydrogen chemisorbed on graphene. Valence band and near-edge absorption spectroscopy demonstrate that the graphene layer is fully lifted when the Ni surface is saturated with H. Thermal programmed desorption was used to determine the stability of the hydrogenated interface. Whereas the H atoms chemisorbed on graphene remain unperturbed over a wide temperature range, the intercalated phase abruptly desorbs 50-100 K above room temperature.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019', 'https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a', event);\">\n    To bend or not to bend, the dilemma of multiple bonds.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pizzochero,  M.; Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 21(48): 26342-26350. 12 2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a\"\n     onclick=\"log_download('pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019', 'https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"To bend or not to bend, the dilemma of multiple bonds [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C9CP05192A\"\n     onclick=\"log_download('pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019', 'http://doi.org/10.1039/C9CP05192A', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pizzochero-bonfanti-martinazzo-tobendornottobendthedilemmaofmultiplebonds-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {To bend or not to bend, the dilemma of multiple bonds},\n type = {article},\n year = {2019},\n pages = {26342-26350},\n volume = {21},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05192a,https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp05192a},\n month = {12},\n publisher = {The Royal Society of Chemistry},\n day = {11},\n id = {6416b5f3-d811-314e-a011-48b9bf3b947a},\n created = {2022-06-08T07:28:26.332Z},\n accessed = {2022-06-08},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:36:19.529Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and “non-classical” bonding schemes are often invoked for their description. Here, focusing on group 14, we have performed an accurate modeling of the Si–Si and C–C double bonds, including electron correlation effects. We have shown that SiSi bonds are “classical” and closely resemble CC ones, being similarly subjected to a sort of tug of war in which the σ bond favors distortion and the π bond opposes it. The essential difference between Si and C boils down to the sizes of their valence shells, which determine the π-bending stiffness. In carbon, such a stiffness is large because, upon bending, the atomic s orbitals interfere destructively with the p ones. In silicon, the s shell is smaller than the p one, the bending stiffness is reduced and the π bonds typically succumb, distort, and weaken. Electron correlation plays a major role in this context, since π bonds are far from their molecular orbital limit. Hence, we have further shown that upon weakening the effective repulsion between π electrons one may remove any structural instability, strengthen the π bonds and turn Si into a closer relative of C than it used to be.},\n bibtype = {article},\n author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1039/C9CP05192A},\n journal = {Physical Chemistry Chemical Physics},\n number = {48}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and “non-classical” bonding schemes are often invoked for their description. Here, focusing on group 14, we have performed an accurate modeling of the Si–Si and C–C double bonds, including electron correlation effects. We have shown that SiSi bonds are “classical” and closely resemble CC ones, being similarly subjected to a sort of tug of war in which the σ bond favors distortion and the π bond opposes it. The essential difference between Si and C boils down to the sizes of their valence shells, which determine the π-bending stiffness. In carbon, such a stiffness is large because, upon bending, the atomic s orbitals interfere destructively with the p ones. In silicon, the s shell is smaller than the p one, the bending stiffness is reduced and the π bonds typically succumb, distort, and weaken. Electron correlation plays a major role in this context, since π bonds are far from their molecular orbital limit. Hence, we have further shown that upon weakening the effective repulsion between π electrons one may remove any structural instability, strengthen the π bonds and turn Si into a closer relative of C than it used to be.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/0fdaa463-accb-128b-2e4b-a8ee799c9292/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/0fdaa463-accb-128b-2e4b-a8ee799c9292/full_text.pdf.pdf', event);\">\n    Kinetic model for the ammoxidation of ethanol to acetonitrile.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Tripodi,  A.; Ripamonti,  D.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Folco,  F.; Tabanelli,  T.; Cavani,  F.;  and Rossetti,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Engineering Science</i>, 207: 862-875. 11 2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/0fdaa463-accb-128b-2e4b-a8ee799c9292/full_text.pdf.pdf\"\n     onclick=\"log_download('tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/0fdaa463-accb-128b-2e4b-a8ee799c9292/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Kinetic model for the ammoxidation of ethanol to acetonitrile [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/J.CES.2019.07.015\"\n     onclick=\"log_download('tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019', 'http://doi.org/10.1016/J.CES.2019.07.015', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('tripodi-ripamonti-martinazzo-folco-tabanelli-cavani-rossetti-kineticmodelfortheammoxidationofethanoltoacetonitrile-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Kinetic model for the ammoxidation of ethanol to acetonitrile},\n type = {article},\n year = {2019},\n keywords = {Acetonitrile,Ammoxidation,Biorefinery,Ethanol,Kinetic modeling},\n pages = {862-875},\n volume = {207},\n month = {11},\n publisher = {Pergamon},\n day = {2},\n id = {faa561a9-c33a-3aac-b507-b2b95b5a5531},\n created = {2022-06-08T07:29:29.397Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:36:19.401Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A comprehensive kinetic study, based on V-based catalysts (Vanadium Pyro-Phosphate, VPP, VOx/TiO2 and VOx/ZrO2), was modeled to retrieve the surface reaction mechanism and kinetic parameters for the ammoxidation of ethanol to acetonitrile. In all the cases, the catalysts showed a moderate to good acetonitrile selectivity, that in turn resulted correlated primarily to the reaction temperature, while the byproducts distribution was more influenced by the thermodynamic stability of the reacting mixture. A large and comprehensive collection of data on ammoxidation of C2 substrates for acetonitrile production was analysed and 5 groups of experiments on VOx-based catalysts (operating in the temperature range 250–450 °C) were selected. The base reactant was ethanol and ammonia and oxygen were fed in optimal ratios of 1:3–1:4 mol/mol. A kinetic model was then derived applying the Langmuir-Hinshelwood-Hougen-Watson (LHHW) approach to accepted catalytic oxidation mechanisms: for every catalytic material, eight to ten reactions with rates described by the Arrhenius formula were employed. Fixing the reaction orders according to the mechanistic assumption and adjusting only the kinetic and adsorption parameters, the calculated molar fractions of ethanol, ammonia, acetonitrile and ethylene resulted in good agreement with the extensive collection of experimental data available.},\n bibtype = {article},\n author = {Tripodi, Antonio and Ripamonti, Davide and Martinazzo, R. and Folco, Federico and Tabanelli, Tommaso and Cavani, Fabrizio and Rossetti, Ilenia},\n doi = {10.1016/J.CES.2019.07.015},\n journal = {Chemical Engineering Science}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A comprehensive kinetic study, based on V-based catalysts (Vanadium Pyro-Phosphate, VPP, VOx/TiO2 and VOx/ZrO2), was modeled to retrieve the surface reaction mechanism and kinetic parameters for the ammoxidation of ethanol to acetonitrile. In all the cases, the catalysts showed a moderate to good acetonitrile selectivity, that in turn resulted correlated primarily to the reaction temperature, while the byproducts distribution was more influenced by the thermodynamic stability of the reacting mixture. A large and comprehensive collection of data on ammoxidation of C2 substrates for acetonitrile production was analysed and 5 groups of experiments on VOx-based catalysts (operating in the temperature range 250–450 °C) were selected. The base reactant was ethanol and ammonia and oxygen were fed in optimal ratios of 1:3–1:4 mol/mol. A kinetic model was then derived applying the Langmuir-Hinshelwood-Hougen-Watson (LHHW) approach to accepted catalytic oxidation mechanisms: for every catalytic material, eight to ten reactions with rates described by the Arrhenius formula were employed. Fixing the reaction orders according to the mechanistic assumption and adjusting only the kinetic and adsorption parameters, the calculated molar fractions of ethanol, ammonia, acetonitrile and ethylene resulted in good agreement with the extensive collection of experimental data available.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/69449ea4-c96b-70c3-68ed-7415d64d6db6/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/69449ea4-c96b-70c3-68ed-7415d64d6db6/full_text.pdf.pdf', event);\">\n    Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Jensen,  P., A.; Leccese,  M.; Simonsen,  F., D.; Skov,  A., W.; Bonfanti,  M.; Thrower,  J., D.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Hornekær,  L.\n</span>\n\n  \n\n</span>\n\n  <i>Monthly Notices of the Royal Astronomical Society</i>, 486(4): 5492-5498. 7 2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/69449ea4-c96b-70c3-68ed-7415d64d6db6/full_text.pdf.pdf\"\n     onclick=\"log_download('jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/69449ea4-c96b-70c3-68ed-7415d64d6db6/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://academic.oup.com/mnras/article/486/4/5492/5484867\"\n     onclick=\"log_download('jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019', 'https://academic.oup.com/mnras/article/486/4/5492/5484867', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1093/MNRAS/STZ1202\"\n     onclick=\"log_download('jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019', 'http://doi.org/10.1093/MNRAS/STZ1202', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('jensen-leccese-simonsen-skov-bonfanti-thrower-martinazzo-hornekr-identificationofstableconfigurationsinthesuperhydrogenationsequenceofpolycyclicaromatichydrocarbonmolecules-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules},\n type = {article},\n year = {2019},\n keywords = {ISM: clouds,ISM: molecules,Photodissociation region},\n pages = {5492-5498},\n volume = {486},\n websites = {https://academic.oup.com/mnras/article/486/4/5492/5484867},\n month = {7},\n publisher = {Oxford Academic},\n day = {11},\n id = {a1b6009a-6391-34b9-bea5-b270c77088e4},\n created = {2022-06-08T07:30:48.100Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:36:19.792Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.},\n bibtype = {article},\n author = {Jensen, Pernille A. and Leccese, Mirko and Simonsen, Frederik D.S. and Skov, Anders W. and Bonfanti, Matteo and Thrower, John D. and Martinazzo, Rocco and Hornekær, Liv},\n doi = {10.1093/MNRAS/STZ1202},\n journal = {Monthly Notices of the Royal Astronomical Society},\n number = {4}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/12d783de-d45b-8617-24fb-51a8bbadacfe/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/12d783de-d45b-8617-24fb-51a8bbadacfe/full_text.pdf.pdf', event);\">\n    Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Popp,  W.; Polkehn,  M.; Hughes,  K., H.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 150(24): 244114. 6 2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/12d783de-d45b-8617-24fb-51a8bbadacfe/full_text.pdf.pdf\"\n     onclick=\"log_download('popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/12d783de-d45b-8617-24fb-51a8bbadacfe/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.5100529\"\n     onclick=\"log_download('popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019', 'https://aip.scitation.org/doi/abs/10.1063/1.5100529', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.5100529\"\n     onclick=\"log_download('popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019', 'http://doi.org/10.1063/1.5100529', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('popp-polkehn-hughes-martinazzo-burghardt-vibroniccouplingmodelsfordonoracceptoraggregatesusinganeffectivemodeschemeapplicationtomixedfrenkelandchargetransferexcitonsinoligothiopheneaggregates-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates},\n type = {article},\n year = {2019},\n pages = {244114},\n volume = {150},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.5100529},\n month = {6},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {27},\n id = {38d3c168-18a3-35d0-bfbb-a8195f37282e},\n created = {2022-06-08T07:31:11.985Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:36:19.439Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A reduced-dimensional effective-mode representation is developed in order to efficiently describe excited-state dynamics of multichromophoric donor-acceptor aggregates within a linear vibronic coup...},\n bibtype = {article},\n author = {Popp, Wjatscheslaw and Polkehn, Matthias and Hughes, Keith H. and Martinazzo, Rocco and Burghardt, Irene},\n doi = {10.1063/1.5100529},\n journal = {The Journal of Chemical Physics},\n number = {24}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A reduced-dimensional effective-mode representation is developed in order to efficiently describe excited-state dynamics of multichromophoric donor-acceptor aggregates within a linear vibronic coup...\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2018\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2018')\"\n      onkeypress=\"toggleGroup('group_2018')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2018</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5fddd929-f9ad-2873-5bb0-a744af15fac6/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5fddd929-f9ad-2873-5bb0-a744af15fac6/full_text.pdf.pdf', event);\">\n    Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pasquini,  M.; Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 20(2): 977-988. 1 2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5fddd929-f9ad-2873-5bb0-a744af15fac6/full_text.pdf.pdf\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5fddd929-f9ad-2873-5bb0-a744af15fac6/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018', 'https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C7CP07080B\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018', 'http://doi.org/10.1039/C7CP07080B', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pasquini-bonfanti-martinazzo-fullquantumdynamicalinvestigationoftheeleyridealreactionformingh2onamovablegraphiticsubstrateatt0k-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Full quantum dynamical investigation of the Eley–Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K},\n type = {article},\n year = {2018},\n pages = {977-988},\n volume = {20},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07080b,https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07080b},\n month = {1},\n publisher = {The Royal Society of Chemistry},\n day = {3},\n id = {ef5a0326-d41f-378b-96df-6956560842ba},\n created = {2022-06-08T07:39:10.083Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:41:44.275Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The dynamics of the Eley–Rideal abstraction reaction of hydrogen atoms on a movable graphitic surface is investigated for the first time in a numerically exact fully quantum setting. A system-bath strategy was applied where the two recombining H atoms and a substrate C atom form a relevant subsystem, while the rest of the lattice takes the form of an independent oscillator bath. High-dimensional wavepacket simulations were performed in the collision energy range 0.2–1.0 eV with the help of the multi-layer multi-configuration time-dependent Hartree method, focusing on the collinear reaction on a zero-temperature surface. Results show that the dynamics is close to a sudden limit in which the reaction is much faster than the substrate motion. Unpuckering of the surface is fast (some tens of fs) but starts only after the formation of H2 is completed, thereby determining a considerable substrate heating (∼0.8 eV per reactive event). Energy partitioning in the product molecule favors translational over vibrational energy, and H2 molecules are vibrationally hot (∼1.5 eV) though to a lesser extent than previously predicted.},\n bibtype = {article},\n author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1039/C7CP07080B},\n journal = {Physical Chemistry Chemical Physics},\n number = {2}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The dynamics of the Eley–Rideal abstraction reaction of hydrogen atoms on a movable graphitic surface is investigated for the first time in a numerically exact fully quantum setting. A system-bath strategy was applied where the two recombining H atoms and a substrate C atom form a relevant subsystem, while the rest of the lattice takes the form of an independent oscillator bath. High-dimensional wavepacket simulations were performed in the collision energy range 0.2–1.0 eV with the help of the multi-layer multi-configuration time-dependent Hartree method, focusing on the collinear reaction on a zero-temperature surface. Results show that the dynamics is close to a sudden limit in which the reaction is much faster than the substrate motion. Unpuckering of the surface is fast (some tens of fs) but starts only after the formation of H2 is completed, thereby determining a considerable substrate heating (∼0.8 eV per reactive event). Energy partitioning in the product molecule favors translational over vibrational energy, and H2 molecules are vibrationally hot (∼1.5 eV) though to a lesser extent than previously predicted.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401', event);\">\n    Comment on \"theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers\".\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B</i>, 97(11): 117401. 3 2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401\"\n     onclick=\"log_download('bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Comment on &quot;theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers&quot; [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM\"\n     onclick=\"log_download('bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018', 'http://doi.org/10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-martinazzo-commentontheoreticalstudyofthedynamicsofatomichydrogenadsorbedongraphenemultilayers-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Comment on &quot;theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers&quot;},\n type = {article},\n year = {2018},\n pages = {117401},\n volume = {97},\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.117401},\n month = {3},\n publisher = {American Physical Society},\n day = {21},\n id = {f582aef1-e367-32e5-b793-81ced9784ba8},\n created = {2022-06-08T07:39:12.187Z},\n accessed = {2022-06-08},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:41:44.300Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (&lt;0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1103/PHYSREVB.97.117401/FIGURES/4/MEDIUM},\n journal = {Physical Review B},\n number = {11}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018', 'https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta', event);\">\n    Sticking of atomic hydrogen on graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Achilli,  S.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics: Condensed Matter</i>, 30(28): 283002. 6 2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta\"\n     onclick=\"log_download('bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018', 'https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Sticking of atomic hydrogen on graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/1361-648X/AAC89F\"\n     onclick=\"log_download('bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018', 'http://doi.org/10.1088/1361-648X/AAC89F', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-achilli-martinazzo-stickingofatomichydrogenongraphene-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Sticking of atomic hydrogen on graphene},\n type = {article},\n year = {2018},\n keywords = {adsorption,magnetism,reaction,transport},\n pages = {283002},\n volume = {30},\n websites = {https://iopscience.iop.org/article/10.1088/1361-648X/aac89f,https://iopscience.iop.org/article/10.1088/1361-648X/aac89f/meta},\n month = {6},\n publisher = {IOP Publishing},\n day = {20},\n id = {47fde973-574f-39c3-9abc-42c471aa6c95},\n created = {2022-06-08T07:39:15.969Z},\n accessed = {2022-06-08},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:41:44.314Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Recent years have witnessed an ever growing interest in the interactions between hydrogen atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric, optical and magnetic properties of graphene, a huge number of studies have appeared recently that added to and enlarged earlier investigations on graphite and other carbon materials. In this review we give a glimpse of the many facets of this adsorption process, as they emerged from these studies. The focus is on those issues that have been addressed in detail, under carefully controlled conditions, with an emphasis on the interplay between the adatom structures, their formation dynamics and the electric, magnetic and chemical properties of the carbon sheet.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Achilli, Simona and Martinazzo, Rocco},\n doi = {10.1088/1361-648X/AAC89F},\n journal = {Journal of Physics: Condensed Matter},\n number = {28}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Recent years have witnessed an ever growing interest in the interactions between hydrogen atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric, optical and magnetic properties of graphene, a huge number of studies have appeared recently that added to and enlarged earlier investigations on graphite and other carbon materials. In this review we give a glimpse of the many facets of this adsorption process, as they emerged from these studies. The focus is on those issues that have been addressed in detail, under carefully controlled conditions, with an emphasis on the interplay between the adatom structures, their formation dynamics and the electric, magnetic and chemical properties of the carbon sheet.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2017\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2017')\"\n      onkeypress=\"toggleGroup('group_2017')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2017</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1ece94e7-33b5-e669-7f75-ae640347f88a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1ece94e7-33b5-e669-7f75-ae640347f88a/full_text.pdf.pdf', event);\">\n    Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Tripodi,  A.; Compagnoni,  M.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Ramis,  G.;  and Rossetti,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Catalysts 2017, Vol. 7, Page 159</i>, 7(5): 159. 5 2017.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1ece94e7-33b5-e669-7f75-ae640347f88a/full_text.pdf.pdf\"\n     onclick=\"log_download('tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1ece94e7-33b5-e669-7f75-ae640347f88a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159\"\n     onclick=\"log_download('tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017', 'https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.3390/CATAL7050159\"\n     onclick=\"log_download('tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017', 'http://doi.org/10.3390/CATAL7050159', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('tripodi-compagnoni-martinazzo-ramis-rossetti-processsimulationforthedesignandscaleupofheterogeneouscatalyticprocesskineticmodellingissues-2017')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues},\n type = {article},\n year = {2017},\n keywords = {ammonia,bioethanol,ethylene,kinetic modelling,methanol,process simulation,steam reforming},\n pages = {159},\n volume = {7},\n websites = {https://www.mdpi.com/2073-4344/7/5/159/htm,https://www.mdpi.com/2073-4344/7/5/159},\n month = {5},\n publisher = {Multidisciplinary Digital Publishing Institute},\n day = {18},\n id = {84526876-50bf-36b0-903a-d93b686cd466},\n created = {2022-06-08T07:42:24.236Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:43:37.532Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.},\n bibtype = {article},\n author = {Tripodi, Antonio and Compagnoni, Matteo and Martinazzo, Rocco and Ramis, Gianguido and Rossetti, Ilenia},\n doi = {10.3390/CATAL7050159},\n journal = {Catalysts 2017, Vol. 7, Page 159},\n number = {5}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6a408a06-f90d-e73b-353f-5c29e1e80442/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6a408a06-f90d-e73b-353f-5c29e1e80442/full_text.pdf.pdf', event);\">\n    A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Quartapelle Procopio,  E.; Benincori,  T.; Appoloni,  G.; Mussini,  P., R.; Arnaboldi,  S.; Carbonera,  C.; Cirilli,  R.; Cominetti,  A.; Longo,  L.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Panigati,  M.;  and Pò,  R.\n</span>\n\n  \n\n</span>\n\n  <i>New Journal of Chemistry</i>, 41(18): 10009-10019. 9 2017.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6a408a06-f90d-e73b-353f-5c29e1e80442/full_text.pdf.pdf\"\n     onclick=\"log_download('quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6a408a06-f90d-e73b-353f-5c29e1e80442/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a\"\n     onclick=\"log_download('quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017', 'https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C7NJ01501A\"\n     onclick=\"log_download('quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017', 'http://doi.org/10.1039/C7NJ01501A', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('quartapelleprocopio-benincori-appoloni-mussini-arnaboldi-carbonera-cirilli-cominetti-etal-afamilyofsolutionprocessablemacrocyclicandopenchainoligothiopheneswithatropoisomericscaffoldsstructuralandelectronicfeaturesforpotentialenergyapplications-2017')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications},\n type = {article},\n year = {2017},\n pages = {10009-10019},\n volume = {41},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01501a,https://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01501a},\n month = {9},\n publisher = {The Royal Society of Chemistry},\n day = {11},\n id = {e23d7d27-092a-3184-b65b-2545fdce6d3e},\n created = {2022-06-08T07:42:27.372Z},\n accessed = {2022-06-08},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-08T07:43:37.576Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {FeCl3 oxidation of the racemate of C2 symmetric, inherently chiral, sexithiophene monomer 1 (2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene) affords a mixture of cyclic oligomers, from the prevailing dimer to traces of the pentamer. The oligomers are constituted by mixtures of stereoisomers which are two for dimer 2, four for trimer 3 and six for tetramer 4. Cyclooligomers 2 and 3 could be separated by chromatography, while 4 was synthesized by ring closure of open chain dimer 2a, prepared in turn by controlled coupling of the anion of racemic 1. The optical properties of open-chain stereoisomer 2a and tetramer 4 have been compared with those of 2 and 3 respectively. The macrocyclic oligomers have been tested as donor materials in bulk heterojunction solar cell prototypes both as a crude mixture resulting from oxidation of 1 and as a single oligomer. Theoretical calculations support the photophysical properties of these new materials.},\n bibtype = {article},\n author = {Quartapelle Procopio, E. and Benincori, T. and Appoloni, G. and Mussini, P. R. and Arnaboldi, S. and Carbonera, C. and Cirilli, R. and Cominetti, A. and Longo, L. and Martinazzo, R. and Panigati, M. and Pò, R.},\n doi = {10.1039/C7NJ01501A},\n journal = {New Journal of Chemistry},\n number = {18}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  FeCl3 oxidation of the racemate of C2 symmetric, inherently chiral, sexithiophene monomer 1 (2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene) affords a mixture of cyclic oligomers, from the prevailing dimer to traces of the pentamer. The oligomers are constituted by mixtures of stereoisomers which are two for dimer 2, four for trimer 3 and six for tetramer 4. Cyclooligomers 2 and 3 could be separated by chromatography, while 4 was synthesized by ring closure of open chain dimer 2a, prepared in turn by controlled coupling of the anion of racemic 1. The optical properties of open-chain stereoisomer 2a and tetramer 4 have been compared with those of 2 and 3 respectively. The macrocyclic oligomers have been tested as donor materials in bulk heterojunction solar cell prototypes both as a crude mixture resulting from oxidation of 1 and as a single oligomer. Theoretical calculations support the photophysical properties of these new materials.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2016\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2016')\"\n      onkeypress=\"toggleGroup('group_2016')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2016</span>\n      <span class=\"bibbase_group_count\">\n        \n        (8)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5797b396-e238-8ecd-6c5e-9007eeb92a4a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5797b396-e238-8ecd-6c5e-9007eeb92a4a/full_text.pdf.pdf', event);\">\n    Classical and quantum dynamics at surfaces: Basic concepts from simple models.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>International Journal of Quantum Chemistry</i>, 116(21): 1575-1602. 11 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5797b396-e238-8ecd-6c5e-9007eeb92a4a/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5797b396-e238-8ecd-6c5e-9007eeb92a4a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Classical and quantum dynamics at surfaces: Basic concepts from simple models [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192\"\n     onclick=\"log_download('bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016', 'https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Classical and quantum dynamics at surfaces: Basic concepts from simple models [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/QUA.25192\"\n     onclick=\"log_download('bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016', 'http://doi.org/10.1002/QUA.25192', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-martinazzo-classicalandquantumdynamicsatsurfacesbasicconceptsfromsimplemodels-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Classical and quantum dynamics at surfaces: Basic concepts from simple models},\n type = {article},\n year = {2016},\n keywords = {Atom,Eley,Hot,Rideal,dissipative quantum dynamics,gas,surface dynamics,surface scattering},\n pages = {1575-1602},\n volume = {116},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25192,https://onlinelibrary.wiley.com/doi/10.1002/qua.25192},\n month = {11},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {5},\n id = {cd62baae-f485-3476-b3b3-7e9b39394f6d},\n created = {2022-06-10T13:23:17.950Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.968Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas-phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas-phase molecules: Langmuir–Hinshelwood, Hot-Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real-world gas-surface problems.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1002/QUA.25192},\n journal = {International Journal of Quantum Chemistry},\n number = {21}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas-phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas-phase molecules: Langmuir–Hinshelwood, Hot-Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real-world gas-surface problems.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a42fc03-cff8-919d-1b7c-08bd7af92efa/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a42fc03-cff8-919d-1b7c-08bd7af92efa/full_text.pdf.pdf', event);\">\n    Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pasquini,  M.; Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 18(9): 6607-6617. 2 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a42fc03-cff8-919d-1b7c-08bd7af92efa/full_text.pdf.pdf\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a42fc03-cff8-919d-1b7c-08bd7af92efa/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016', 'https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C5CP07272G\"\n     onclick=\"log_download('pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016', 'http://doi.org/10.1039/C5CP07272G', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pasquini-bonfanti-martinazzo-quantumdynamicalinvestigationoftheisotopeeffectinh2formationongraphiteatcoldcollisionenergies-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum dynamical investigation of the isotope effect in H2 formation on graphite at cold collision energies},\n type = {article},\n year = {2016},\n pages = {6607-6617},\n volume = {18},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07272g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07272g},\n month = {2},\n publisher = {The Royal Society of Chemistry},\n day = {24},\n id = {7bf211da-7c93-3ee5-87b7-cef7eb3f8b27},\n created = {2022-06-10T13:23:20.923Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.814Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The Eley–Rideal abstraction of hydrogen atoms on graphitic surfaces at cold collision energies was investigated using a time-dependent wave packet method within the rigid-flat surface approximation, with a focus on hydrogen–deuterium isotopic substitutions. It is found that the marked isotope effect of collinear collisions disappears when the full dimensionality of the problem is taken into account, thereby suggesting that abstraction is less direct than commonly believed and proceeds through glancing rather than head-on collisions. In contrast, a clear isotope effect is observed for “hot-atom” formation, which appears to be strongly favored for heavy projectiles because of their higher density of physisorbed states. Overall, the dynamics is essentially classical and reasonably well described by quasi-classical trajectory methods at all but the lowest energies (≲10 meV). A comparison of the results obtained in the (substrate) adiabatic and diabatic limits suggests that the reaction is only marginally affected by the lattice dynamics, but highlights the importance of including energy dissipation processes in order to accurately describe the internal excitation of the product molecules.},\n bibtype = {article},\n author = {Pasquini, Marta and Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1039/C5CP07272G},\n journal = {Physical Chemistry Chemical Physics},\n number = {9}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The Eley–Rideal abstraction of hydrogen atoms on graphitic surfaces at cold collision energies was investigated using a time-dependent wave packet method within the rigid-flat surface approximation, with a focus on hydrogen–deuterium isotopic substitutions. It is found that the marked isotope effect of collinear collisions disappears when the full dimensionality of the problem is taken into account, thereby suggesting that abstraction is less direct than commonly believed and proceeds through glancing rather than head-on collisions. In contrast, a clear isotope effect is observed for “hot-atom” formation, which appears to be strongly favored for heavy projectiles because of their higher density of physisorbed states. Overall, the dynamics is essentially classical and reasonably well described by quasi-classical trajectory methods at all but the lowest energies (≲10 meV). A comparison of the results obtained in the (substrate) adiabatic and diabatic limits suggests that the reaction is only marginally affected by the lattice dynamics, but highlights the importance of including energy dissipation processes in order to accurately describe the internal excitation of the product molecules.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5e43e8a7-3498-95d5-5ed2-2345a429327e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5e43e8a7-3498-95d5-5ed2-2345a429327e/full_text.pdf.pdf', event);\">\n    Hydrogen on silicene: like or unlike graphene?.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pizzochero,  M.; Bonfanti,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 18(23): 15654-15666. 6 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5e43e8a7-3498-95d5-5ed2-2345a429327e/full_text.pdf.pdf\"\n     onclick=\"log_download('pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5e43e8a7-3498-95d5-5ed2-2345a429327e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Hydrogen on silicene: like or unlike graphene? [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g\"\n     onclick=\"log_download('pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016', 'https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Hydrogen on silicene: like or unlike graphene? [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C6CP01491G\"\n     onclick=\"log_download('pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016', 'http://doi.org/10.1039/C6CP01491G', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pizzochero-bonfanti-martinazzo-hydrogenonsilicenelikeorunlikegraphene-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hydrogen on silicene: like or unlike graphene?},\n type = {article},\n year = {2016},\n pages = {15654-15666},\n volume = {18},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01491g,https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01491g},\n month = {6},\n publisher = {The Royal Society of Chemistry},\n day = {8},\n id = {7db712cb-a275-3663-b20a-95269b555eed},\n created = {2022-06-10T13:23:25.358Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.905Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which acts as a strong resonant scatterer for charge carriers. This state hosts an unpaired electron, the itinerant electron of the resonating valence bond picture which primarily resides on the “majority” sublattice and biases the reactivity towards specific lattice positions. Contrary to graphene, sticking of hydrogen atoms is barrierless, on both the pristine and the hydrogenated surface. As a consequence, hydrogen adsorption on silicene is expected to proceed randomly under typical laboratory conditions, and preferential binding to form balanced dimers (or clusters) only occurs when thermodynamic equilibrium conditions prevail. The absence of clustering can be experimentally confirmed using scanning tunneling microscopy techniques since simulated imaging shows that the investigated structures provide distinguishable features that should allow their easy identification, if present on the surface. Overall, our findings can be rationalized by the fact that in silicene π bonds are weaker and the lattice is softer than in graphene and suggest that in silicene adatoms may severely limit carrier mobility.},\n bibtype = {article},\n author = {Pizzochero, Michele and Bonfanti, Matteo and Martinazzo, Rocco},\n doi = {10.1039/C6CP01491G},\n journal = {Physical Chemistry Chemical Physics},\n number = {23}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which acts as a strong resonant scatterer for charge carriers. This state hosts an unpaired electron, the itinerant electron of the resonating valence bond picture which primarily resides on the “majority” sublattice and biases the reactivity towards specific lattice positions. Contrary to graphene, sticking of hydrogen atoms is barrierless, on both the pristine and the hydrogenated surface. As a consequence, hydrogen adsorption on silicene is expected to proceed randomly under typical laboratory conditions, and preferential binding to form balanced dimers (or clusters) only occurs when thermodynamic equilibrium conditions prevail. The absence of clustering can be experimentally confirmed using scanning tunneling microscopy techniques since simulated imaging shows that the investigated structures provide distinguishable features that should allow their easy identification, if present on the surface. Overall, our findings can be rationalized by the fact that in silicene π bonds are weaker and the lattice is softer than in graphene and suggest that in silicene adatoms may severely limit carrier mobility.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/01449a21-c010-98ff-79b6-fa289379385a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/01449a21-c010-98ff-79b6-fa289379385a/full_text.pdf.pdf', event);\">\n    Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 120(27): 5032-5040. 7 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/01449a21-c010-98ff-79b6-fa289379385a/full_text.pdf.pdf\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/01449a21-c010-98ff-79b6-fa289379385a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016', 'https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016', 'http://doi.org/10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-tantardini-martinazzo-hydrogenrecombinationanddimerformationongraphitefromabinitiomoleculardynamicssimulations-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations},\n type = {article},\n year = {2016},\n pages = {5032-5040},\n volume = {120},\n websites = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b12761},\n month = {7},\n publisher = {American Chemical Society},\n day = {14},\n id = {3554afff-c1c9-3154-b335-9c6e5b8285cf},\n created = {2022-06-10T13:23:28.430Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:12.011Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.},\n bibtype = {article},\n author = {Casolo, S. and Tantardini, G. F. and Martinazzo, R.},\n doi = {10.1021/ACS.JPCA.5B12761/ASSET/IMAGES/LARGE/JP-2015-127619_0005.JPEG},\n journal = {Journal of Physical Chemistry A},\n number = {27}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1c1302cf-9d91-3c1f-777a-dd36738a2d46/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1c1302cf-9d91-3c1f-777a-dd36738a2d46/full_text.pdf.pdf', event);\">\n    Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Gottwald,  F.; Bonfanti,  M.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Ivanov,  S., D.;  and Kühn,  O.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 145(12): 126101. 9 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1c1302cf-9d91-3c1f-777a-dd36738a2d46/full_text.pdf.pdf\"\n     onclick=\"log_download('gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1c1302cf-9d91-3c1f-777a-dd36738a2d46/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.4963737\"\n     onclick=\"log_download('gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016', 'https://aip.scitation.org/doi/abs/10.1063/1.4963737', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.4963737\"\n     onclick=\"log_download('gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016', 'http://doi.org/10.1063/1.4963737', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('gottwald-bonfanti-martinazzo-ivanov-khn-notecaldeiraleggettmodeldescribesdynamicsofhydrogenatomsongraphene-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene},\n type = {article},\n year = {2016},\n keywords = {chemisorption,graphene,hydrogen},\n pages = {126101},\n volume = {145},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4963737},\n month = {9},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {28},\n id = {f73d2056-d921-383f-ac8f-4d598f94cbf3},\n created = {2022-06-10T13:25:34.371Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.894Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Gottwald, Fabian and Bonfanti, Matteo and Martinazzo, Rocco and Ivanov, Sergei D. and Kühn, Oliver},\n doi = {10.1063/1.4963737},\n journal = {The Journal of Chemical Physics},\n number = {12}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2adb1277-8c19-4075-3ad0-f7be9cba30ca/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2adb1277-8c19-4075-3ad0-f7be9cba30ca/full_text.pdf.pdf', event);\">\n    Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Chiarello,  G., L.; Zuliani,  A.; Ceresoli,  D.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Selli,  E.\n</span>\n\n  \n\n</span>\n\n  <i>ACS Catalysis</i>, 6(2): 1345-1353. 2 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2adb1277-8c19-4075-3ad0-f7be9cba30ca/full_text.pdf.pdf\"\n     onclick=\"log_download('chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2adb1277-8c19-4075-3ad0-f7be9cba30ca/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817\"\n     onclick=\"log_download('chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016', 'https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG\"\n     onclick=\"log_download('chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016', 'http://doi.org/10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('chiarello-zuliani-ceresoli-martinazzo-selli-exploitingthephotoniccrystalpropertiesoftio2nanotubearraystoenhancephotocatalytichydrogenproduction-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays to Enhance Photocatalytic Hydrogen Production},\n type = {article},\n year = {2016},\n keywords = {TiO2 nanotubes,electrochemical anodization,photocatalytic water splitting,photoelectrochemical cell,photonic bandgap,photonic crystals},\n pages = {1345-1353},\n volume = {6},\n websites = {https://pubs.acs.org/doi/full/10.1021/acscatal.5b02817},\n month = {2},\n publisher = {American Chemical Society},\n day = {5},\n id = {0e9bbecc-4998-33e3-857e-abbb834eee44},\n created = {2022-06-10T13:25:36.835Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:12.103Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Two series of self-assembled TiO2 nanotube (NT) arrays were grown by electrochemical anodization on a metallic titanium substrate with different anodization times and applied potentials in HF-containing ethylene glycol electrolyte solutions and postcalcined at 450°C. The obtained thin films were characterized by FESEM, XRD, and UV-vis-NIR DRS analyses and tested as photoanodes in incident photon to current efficiency (IPCE) measurements and in a two-compartment photoelectrochemical cell (PEC) for separate H2 and O2 production. The photocatalytic performance of the NT arrays significantly increased with an increase in the potential applied during anodization (i.e., with increasing the NT inner diameter) and the incident angle of the light. IPCE measurements revealed that such unexpected behavior is due to a red shift of the activity threshold that allows harvesting and converting a larger portion of the solar spectrum. This phenomenon is ascribed to the parallel shift of the photonic band gap position originated by the intrinsic photonic crystal properties and demonstrates the important role played by ordered hierarchical structures in improving the photocatalytic performance of NT arrays by confining and manipulating light.},\n bibtype = {article},\n author = {Chiarello, Gian Luca and Zuliani, Alessio and Ceresoli, Davide and Martinazzo, Rocco and Selli, Elena},\n doi = {10.1021/ACSCATAL.5B02817/ASSET/IMAGES/LARGE/CS-2015-028173_0013.JPEG},\n journal = {ACS Catalysis},\n number = {2}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Two series of self-assembled TiO2 nanotube (NT) arrays were grown by electrochemical anodization on a metallic titanium substrate with different anodization times and applied potentials in HF-containing ethylene glycol electrolyte solutions and postcalcined at 450°C. The obtained thin films were characterized by FESEM, XRD, and UV-vis-NIR DRS analyses and tested as photoanodes in incident photon to current efficiency (IPCE) measurements and in a two-compartment photoelectrochemical cell (PEC) for separate H2 and O2 production. The photocatalytic performance of the NT arrays significantly increased with an increase in the potential applied during anodization (i.e., with increasing the NT inner diameter) and the incident angle of the light. IPCE measurements revealed that such unexpected behavior is due to a red shift of the activity threshold that allows harvesting and converting a larger portion of the solar spectrum. This phenomenon is ascribed to the parallel shift of the photonic band gap position originated by the intrinsic photonic crystal properties and demonstrates the important role played by ordered hierarchical structures in improving the photocatalytic performance of NT arrays by confining and manipulating light.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/40695880-9fe9-40b1-125f-b41962da3322/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/40695880-9fe9-40b1-125f-b41962da3322/full_text.pdf.pdf', event);\">\n    Inherently Chiral Spider-Like Oligothiophenes.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Sannicolò,  F.; Mussini,  P., R.; Benincori,  T.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Arnaboldi,  S.; Appoloni,  G.; Panigati,  M.; Quartapelle Procopio,  E.; Marino,  V.; Cirilli,  R.; Casolo,  S.; Kutner,  W.; Noworyta,  K.; Pietrzyk-Le,  A.; Iskierko,  Z.;  and Bartold,  K.\n</span>\n\n  \n\n</span>\n\n  <i>Chemistry – A European Journal</i>, 22(31): 10839-10847. 7 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/40695880-9fe9-40b1-125f-b41962da3322/full_text.pdf.pdf\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/40695880-9fe9-40b1-125f-b41962da3322/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Inherently Chiral Spider-Like Oligothiophenes [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016', 'https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Inherently Chiral Spider-Like Oligothiophenes [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/CHEM.201504899\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016', 'http://doi.org/10.1002/CHEM.201504899', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-inherentlychiralspiderlikeoligothiophenes-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Inherently Chiral Spider-Like Oligothiophenes},\n type = {article},\n year = {2016},\n keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},\n pages = {10839-10847},\n volume = {22},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201504899,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201504899},\n month = {7},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {25},\n id = {f07f368f-f508-3da3-9edc-277467441b6f},\n created = {2022-06-10T13:25:39.091Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.741Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The racemate of an inherently chiral “spider-like” octathiophene monomer T83, in which chirality is generated by torsion in its backbone, was synthesized. The racemate was resolved into configurationally stable antipodes by HPLC on a chiral stationary phase. Electrooxidation of the enantiomers resulted in materials displaying high enantiorecognition ability towards the antipodes of some chiral probes. Moreover, the T83racemate demonstrated great aptitude to stimulate formation of 3D rigid architectures if used as a cross-linking monomer for molecular imprinting. This feature was exploited to devise a molecularly imprinted polymer-based chemosensor selective for a thymine–adenine oligonucleotide.},\n bibtype = {article},\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},\n doi = {10.1002/CHEM.201504899},\n journal = {Chemistry – A European Journal},\n number = {31}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The racemate of an inherently chiral “spider-like” octathiophene monomer T83, in which chirality is generated by torsion in its backbone, was synthesized. The racemate was resolved into configurationally stable antipodes by HPLC on a chiral stationary phase. Electrooxidation of the enantiomers resulted in materials displaying high enantiorecognition ability towards the antipodes of some chiral probes. Moreover, the T83racemate demonstrated great aptitude to stimulate formation of 3D rigid architectures if used as a cross-linking monomer for molecular imprinting. This feature was exploited to devise a molecularly imprinted polymer-based chemosensor selective for a thymine–adenine oligonucleotide.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/32dcebbe-5559-48e5-417d-2cceef1a37d2/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/32dcebbe-5559-48e5-417d-2cceef1a37d2/full_text.pdf.pdf', event);\">\n    Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016).\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Sannicolò,  F.; Mussini,  P., R.; Benincori,  T.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Arnaboldi,  S.; Appoloni,  G.; Panigati,  M.; Quartapelle Procopio,  E.; Marino,  V.; Cirilli,  R.; Casolo,  S.; Kutner,  W.; Noworyta,  K.; Pietrzyk-Le,  A.; Iskierko,  Z.;  and Bartold,  K.\n</span>\n\n  \n\n</span>\n\n  <i>Chemistry – A European Journal</i>, 22(31): 10681-10681. 7 2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/32dcebbe-5559-48e5-417d-2cceef1a37d2/full_text.pdf.pdf\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/32dcebbe-5559-48e5-417d-2cceef1a37d2/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016) [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016', 'https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016) [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/CHEM.201602280\"\n     onclick=\"log_download('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016', 'http://doi.org/10.1002/CHEM.201602280', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sannicol-mussini-benincori-martinazzo-arnaboldi-appoloni-panigati-quartapelleprocopio-etal-coverpictureinherentlychiralspiderlikeoligothiopheneschemeurj312016-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Cover Picture: Inherently Chiral Spider-Like Oligothiophenes (Chem. Eur. J. 31/2016)},\n type = {article},\n year = {2016},\n keywords = {chirality,enantiorecognition,hyperbranching,molecularly imprinted polymers,oligothiophenes},\n pages = {10681-10681},\n volume = {22},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201602280,https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201602280},\n month = {7},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {25},\n id = {8fc8fdd5-f0b3-327c-b0e8-f089cfd2dbdf},\n created = {2022-06-10T13:25:41.760Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:28:11.799Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Martinazzo, Rocco and Arnaboldi, Serena and Appoloni, Giulio and Panigati, Monica and Quartapelle Procopio, Elsa and Marino, Valentina and Cirilli, Roberto and Casolo, Simone and Kutner, Wlodzimierz and Noworyta, Krzysztof and Pietrzyk-Le, Agnieszka and Iskierko, Zofia and Bartold, Katarzyna},\n doi = {10.1002/CHEM.201602280},\n journal = {Chemistry – A European Journal},\n number = {31}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2015\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2015')\"\n      onkeypress=\"toggleGroup('group_2015')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2015</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2a02e62a-e76c-7f51-06cb-1e1b778f2846/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2a02e62a-e76c-7f51-06cb-1e1b778f2846/full_text.pdf.pdf', event);\">\n    Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonardi,  P.; Achilli,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 17(28): 18413-18425. 7 2015.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2a02e62a-e76c-7f51-06cb-1e1b778f2846/full_text.pdf.pdf\"\n     onclick=\"log_download('bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/2a02e62a-e76c-7f51-06cb-1e1b778f2846/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a\"\n     onclick=\"log_download('bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015', 'https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C5CP02796A\"\n     onclick=\"log_download('bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015', 'http://doi.org/10.1039/C5CP02796A', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonardi-achilli-tantardini-martinazzo-electrontransportincarbonwiresincontactwithagelectrodesadetailedfirstprinciplesinvestigation-2015')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation},\n type = {article},\n year = {2015},\n pages = {18413-18425},\n volume = {17},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02796a,https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02796a},\n month = {7},\n publisher = {The Royal Society of Chemistry},\n day = {8},\n id = {2293b206-f282-369b-8f36-e21b25bb6be4},\n created = {2022-06-10T13:36:08.771Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:41:14.431Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal–molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current–voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.},\n bibtype = {article},\n author = {Bonardi, Paolo and Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1039/C5CP02796A},\n journal = {Physical Chemistry Chemical Physics},\n number = {28}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal–molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current–voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/68026fd9-351c-7d35-5e59-da763daf2a9e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/68026fd9-351c-7d35-5e59-da763daf2a9e/full_text.pdf.pdf', event);\">\n    Vibrational relaxation and decoherence in structured environments: a numerical investigation.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Hughes,  K., H.; Burghardt,  I.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Annalen der Physik</i>, 527(9-10): 556-569. 10 2015.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/68026fd9-351c-7d35-5e59-da763daf2a9e/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/68026fd9-351c-7d35-5e59-da763daf2a9e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Vibrational relaxation and decoherence in structured environments: a numerical investigation [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144\"\n     onclick=\"log_download('bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015', 'https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Vibrational relaxation and decoherence in structured environments: a numerical investigation [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/ANDP.201500144\"\n     onclick=\"log_download('bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015', 'http://doi.org/10.1002/ANDP.201500144', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-hughes-burghardt-martinazzo-vibrationalrelaxationanddecoherenceinstructuredenvironmentsanumericalinvestigation-2015')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Vibrational relaxation and decoherence in structured environments: a numerical investigation},\n type = {article},\n year = {2015},\n keywords = {Relaxation,brownian motion,quantum dynamics,spectral density},\n pages = {556-569},\n volume = {527},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.201500144,https://onlinelibrary.wiley.com/doi/10.1002/andp.201500144},\n month = {10},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {1},\n id = {d4fa14a9-0447-3976-8778-aab3837a4b93},\n created = {2022-06-10T13:36:11.261Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:41:14.541Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Vibrational relaxation is a key issue in chemical reaction dynamics in condensed phase and at the gas-surface interface, where the environment is typically highly structured and cannot be expressed in terms of a simple friction coefficient. Rather, full knowledge of the coupling of the molecular oscillator to the environment is required, as typically subsumed in the spectral density of the environmental coupling. Here, we focus on harmonic Brownian motion and investigate the effectiveness of classical, canonical position autocorrelation functions to compute the spectral density of the coupling needed to describe vibrational relaxation in complex environments. Classical dynamics is performed on model systems, and several effects are investigated in detail, notably the presence of anharmonicity, the role of a high-frequency &quot;Debye&quot; cutoff in the environment and the influence of the detailed structure of the latter. The spectral densities are then used in standard independent oscillator Hamiltonian models which are numerically solved at T = 0 K to investigate quantum relaxation and decoherence.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\n doi = {10.1002/ANDP.201500144},\n journal = {Annalen der Physik},\n number = {9-10}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Vibrational relaxation is a key issue in chemical reaction dynamics in condensed phase and at the gas-surface interface, where the environment is typically highly structured and cannot be expressed in terms of a simple friction coefficient. Rather, full knowledge of the coupling of the molecular oscillator to the environment is required, as typically subsumed in the spectral density of the environmental coupling. Here, we focus on harmonic Brownian motion and investigate the effectiveness of classical, canonical position autocorrelation functions to compute the spectral density of the coupling needed to describe vibrational relaxation in complex environments. Classical dynamics is performed on model systems, and several effects are investigated in detail, notably the presence of anharmonicity, the role of a high-frequency \"Debye\" cutoff in the environment and the influence of the detailed structure of the latter. The spectral densities are then used in standard independent oscillator Hamiltonian models which are numerically solved at T = 0 K to investigate quantum relaxation and decoherence.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ee65a18-bfcc-7ed9-21af-f4fe66df2e22/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ee65a18-bfcc-7ed9-21af-f4fe66df2e22/full_text.pdf.pdf', event);\">\n    Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Jackson,  B.; Hughes,  K., H.; Burghardt,  I.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 143(12): 124703. 9 2015.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ee65a18-bfcc-7ed9-21af-f4fe66df2e22/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7ee65a18-bfcc-7ed9-21af-f4fe66df2e22/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.4931116\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015', 'https://aip.scitation.org/doi/abs/10.1063/1.4931116', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.4931116\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015', 'http://doi.org/10.1063/1.4931116', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneisystembathmodeling-2015')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling},\n type = {article},\n year = {2015},\n keywords = {SCF calculations,ab initio calculations,band structure,chemisorption,density functional theory,graphene,hydrogen,molecular dynamics method,potential energy surfaces},\n pages = {124703},\n volume = {143},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931116},\n month = {9},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {23},\n id = {44fbd9db-dfcc-3f3e-a00a-5f597982c3f9},\n created = {2022-06-10T13:36:13.416Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:41:14.880Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that...},\n bibtype = {article},\n author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\n doi = {10.1063/1.4931116},\n journal = {The Journal of Chemical Physics},\n number = {12}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6d5900b3-109c-82d5-50cd-6db3f31f32d2/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6d5900b3-109c-82d5-50cd-6db3f31f32d2/full_text.pdf.pdf', event);\">\n    Quantum dynamics of hydrogen atoms on graphene. II. Sticking.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Jackson,  B.; Hughes,  K., H.; Burghardt,  I.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 143(12): 124704. 9 2015.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6d5900b3-109c-82d5-50cd-6db3f31f32d2/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/6d5900b3-109c-82d5-50cd-6db3f31f32d2/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Quantum dynamics of hydrogen atoms on graphene. II. Sticking [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.4931117\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015', 'https://aip.scitation.org/doi/abs/10.1063/1.4931117', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum dynamics of hydrogen atoms on graphene. II. Sticking [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.4931117\"\n     onclick=\"log_download('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015', 'http://doi.org/10.1063/1.4931117', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-jackson-hughes-burghardt-martinazzo-quantumdynamicsofhydrogenatomsongrapheneiisticking-2015')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum dynamics of hydrogen atoms on graphene. II. Sticking},\n type = {article},\n year = {2015},\n keywords = {chemisorption,graphene,hydrogen},\n pages = {124704},\n volume = {143},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4931117},\n month = {9},\n publisher = {AIP Publishing LLCAIP Publishing},\n day = {23},\n id = {0767228c-db7a-32b9-9d8f-a4ae9fcd414e},\n created = {2022-06-10T13:36:15.567Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:41:14.371Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged...},\n bibtype = {article},\n author = {Bonfanti, Matteo and Jackson, Bret and Hughes, Keith H. and Burghardt, Irene and Martinazzo, Rocco},\n doi = {10.1063/1.4931117},\n journal = {The Journal of Chemical Physics},\n number = {12}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a760316-ea8c-8569-3c94-cbe1562f33fe/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a760316-ea8c-8569-3c94-cbe1562f33fe/full_text.pdf.pdf', event);\">\n    Hydrogen adsorption on nitrogen and boron doped graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pizzochero,  M.; Leenaerts,  O.; Partoens,  B.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Peeters,  F., M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics: Condensed Matter</i>, 27(42): 425502. 10 2015.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a760316-ea8c-8569-3c94-cbe1562f33fe/full_text.pdf.pdf\"\n     onclick=\"log_download('pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/5a760316-ea8c-8569-3c94-cbe1562f33fe/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Hydrogen adsorption on nitrogen and boron doped graphene [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta\"\n     onclick=\"log_download('pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015', 'https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Hydrogen adsorption on nitrogen and boron doped graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/0953-8984/27/42/425502\"\n     onclick=\"log_download('pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015', 'http://doi.org/10.1088/0953-8984/27/42/425502', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pizzochero-leenaerts-partoens-martinazzo-peeters-hydrogenadsorptiononnitrogenandborondopedgraphene-2015')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hydrogen adsorption on nitrogen and boron doped graphene},\n type = {article},\n year = {2015},\n keywords = {doping,first-principles,hydrogenation},\n pages = {425502},\n volume = {27},\n websites = {https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502,https://iopscience.iop.org/article/10.1088/0953-8984/27/42/425502/meta},\n month = {10},\n publisher = {IOP Publishing},\n day = {6},\n id = {a2ecacc3-f51b-3b11-9a22-0d180ae35c8a},\n created = {2022-06-10T13:36:17.899Z},\n accessed = {2022-06-10},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-10T13:41:14.563Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.},\n bibtype = {article},\n author = {Pizzochero, Michele and Leenaerts, Ortwin and Partoens, Bart and Martinazzo, Rocco and Peeters, Fran�ois M.},\n doi = {10.1088/0953-8984/27/42/425502},\n journal = {Journal of Physics: Condensed Matter},\n number = {42}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2014\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2014')\"\n      onkeypress=\"toggleGroup('group_2014')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2014</span>\n      <span class=\"bibbase_group_count\">\n        \n        (6)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://dx.doi.org/10.1016/j.carbon.2014.05.018\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014', 'http://dx.doi.org/10.1016/j.carbon.2014.05.018', event);\">\n    Structure and stability of hydrogenated carbon atom vacancies in graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casartelli,  M.; Casolo,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Carbon</i>, 77: 165-174. 10 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://dx.doi.org/10.1016/j.carbon.2014.05.018\"\n     onclick=\"log_download('casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014', 'http://dx.doi.org/10.1016/j.carbon.2014.05.018', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Structure and stability of hydrogenated carbon atom vacancies in graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/J.CARBON.2014.05.018\"\n     onclick=\"log_download('casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014', 'http://doi.org/10.1016/J.CARBON.2014.05.018', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casartelli-casolo-tantardini-martinazzo-structureandstabilityofhydrogenatedcarbonatomvacanciesingraphene-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Structure and stability of hydrogenated carbon atom vacancies in graphene},\n type = {article},\n year = {2014},\n pages = {165-174},\n volume = {77},\n websites = {http://dx.doi.org/10.1016/j.carbon.2014.05.018},\n month = {10},\n publisher = {Pergamon},\n day = {1},\n id = {76a4027a-5c21-39a0-82b9-212e204ee4e5},\n created = {2022-06-15T17:51:25.921Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T18:17:42.659Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H2 partial pressures, from ∼1 bar down to &lt;10 -20 bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. © 2014 Elsevier Ltd. All rights reserved.},\n bibtype = {article},\n author = {Casartelli, Marina and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1016/J.CARBON.2014.05.018},\n journal = {Carbon}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H2 partial pressures, from ∼1 bar down to <10 -20 bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. © 2014 Elsevier Ltd. All rights reserved.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://dx.doi.org/10.1016/j.chemphys.2014.06.015\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014', 'http://dx.doi.org/10.1016/j.chemphys.2014.06.015', event);\">\n    Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Hughes,  K., H.; Cahier,  B.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Tamura,  H.;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Physics</i>, 442: 111-118. 10 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://dx.doi.org/10.1016/j.chemphys.2014.06.015\"\n     onclick=\"log_download('hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014', 'http://dx.doi.org/10.1016/j.chemphys.2014.06.015', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/J.CHEMPHYS.2014.06.015\"\n     onclick=\"log_download('hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014', 'http://doi.org/10.1016/J.CHEMPHYS.2014.06.015', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('hughes-cahier-martinazzo-tamura-burghardt-nonmarkovianreduceddynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction},\n type = {article},\n year = {2014},\n keywords = {Exciton dynamics,HEOM,Non-Markovian,Organic photovoltaics,Spectral density},\n pages = {111-118},\n volume = {442},\n websites = {http://dx.doi.org/10.1016/j.chemphys.2014.06.015},\n month = {10},\n publisher = {North-Holland},\n day = {17},\n id = {344a105b-78f6-3f15-a38f-170c44570b3c},\n created = {2022-06-15T17:51:45.374Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T18:07:13.644Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012) [6] by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.},\n bibtype = {article},\n author = {Hughes, Keith H. and Cahier, Benjamin and Martinazzo, Rocco and Tamura, Hiroyuki and Burghardt, Irene},\n doi = {10.1016/J.CHEMPHYS.2014.06.015},\n journal = {Chemical Physics}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012) [6] by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://pubs.acs.org/doi/abs/10.1021/jp504307v\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014', 'https://pubs.acs.org/doi/abs/10.1021/jp504307v', event);\">\n    Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Longhi,  G.; Abbate,  S.; Mazzeo,  G.; Castiglioni,  E.; Mussini,  P.; Benincori,  T.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Sannicolò,  F.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry C</i>, 118(29): 16019-16027. 7 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://pubs.acs.org/doi/abs/10.1021/jp504307v\"\n     onclick=\"log_download('longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014', 'https://pubs.acs.org/doi/abs/10.1021/jp504307v', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF\"\n     onclick=\"log_download('longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014', 'http://doi.org/10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('longhi-abbate-mazzeo-castiglioni-mussini-benincori-martinazzo-sannicol-structuralandopticalpropertiesofinherentlychiralpolythiophenesacombinedcdelectrochemistrycircularlypolarizedluminescenceandtddftinvestigation-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Structural and optical properties of inherently chiral polythiophenes: A combined CD-electrochemistry, circularly polarized luminescence, and TD-DFT investigation},\n type = {article},\n year = {2014},\n pages = {16019-16027},\n volume = {118},\n websites = {https://pubs.acs.org/doi/abs/10.1021/jp504307v},\n month = {7},\n publisher = {American Chemical Society},\n day = {24},\n id = {94997eaf-36e2-3208-9d6b-8b39a0351741},\n created = {2022-06-15T17:52:17.947Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T17:58:20.950Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Circular dichroism (CD) and ultraviolet absorption (UV) spectra of films obtained by electrochemical polymerization of inherently chiral 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene (T4-BT2) are taken during electrochemical polarization cycles. Besides the bisignate CD features in the near UV range recorded at zero potential, new features in the visible-near-infrared range are observed under increased applied potential. Results are interpreted with the help of static and time-dependent (TD) density functional theory (DFT) calculations, which shed light on the structural and electronic properties of neutral and charged oligomers (from monomers to tetramers) and reproduce UV and CD spectra satisfactorily. Furthermore, properties of the excited state of T4-BT2 monomers in solution are enlightened by combining circularly polarized luminescence (CPL) measurements with TD-DFT calculations. © 2014 American Chemical Society.},\n bibtype = {article},\n author = {Longhi, Giovanna and Abbate, Sergio and Mazzeo, Giuseppe and Castiglioni, Ettore and Mussini, Patrizia and Benincori, Tiziana and Martinazzo, Rocco and Sannicolò, Francesco},\n doi = {10.1021/JP504307V/SUPPL_FILE/JP504307V_SI_001.PDF},\n journal = {Journal of Physical Chemistry C},\n number = {29}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Circular dichroism (CD) and ultraviolet absorption (UV) spectra of films obtained by electrochemical polymerization of inherently chiral 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene (T4-BT2) are taken during electrochemical polarization cycles. Besides the bisignate CD features in the near UV range recorded at zero potential, new features in the visible-near-infrared range are observed under increased applied potential. Results are interpreted with the help of static and time-dependent (TD) density functional theory (DFT) calculations, which shed light on the structural and electronic properties of neutral and charged oligomers (from monomers to tetramers) and reproduce UV and CD spectra satisfactorily. Furthermore, properties of the excited state of T4-BT2 monomers in solution are enlightened by combining circularly polarized luminescence (CPL) measurements with TD-DFT calculations. © 2014 American Chemical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/35c491a7-8ece-d435-5fc3-83e495bad1d6/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/35c491a7-8ece-d435-5fc3-83e495bad1d6/full_text.pdf.pdf', event);\">\n    Hydrogen-dimer lines and electron waveguides in graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Achilli,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 16(33): 17610-17616. 7 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/35c491a7-8ece-d435-5fc3-83e495bad1d6/full_text.pdf.pdf\"\n     onclick=\"log_download('achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/35c491a7-8ece-d435-5fc3-83e495bad1d6/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Hydrogen-dimer lines and electron waveguides in graphene [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f\"\n     onclick=\"log_download('achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014', 'https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Hydrogen-dimer lines and electron waveguides in graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C4CP01025F\"\n     onclick=\"log_download('achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014', 'http://doi.org/10.1039/C4CP01025F', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('achilli-tantardini-martinazzo-hydrogendimerlinesandelectronwaveguidesingraphene-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hydrogen-dimer lines and electron waveguides in graphene},\n type = {article},\n year = {2014},\n pages = {17610-17616},\n volume = {16},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01025f,https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01025f},\n month = {7},\n publisher = {The Royal Society of Chemistry},\n day = {30},\n id = {a3a92c69-2ff2-309a-ad0b-f86f4c9d107b},\n created = {2022-06-15T17:54:43.081Z},\n accessed = {2022-06-15},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T17:58:20.903Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The electronic and transport properties of graphene ribbons sandwiched between hydrogen dimer lines, of the kind recently realized by Nilsson et al., Carbon, 2012, 50, 2052, are investigated with the help of first principles methods. It is found that such lines of hydrogen atoms block conduction between neighboring channels and effectively allow the confinement of graphene charge carriers, thereby opening the possibility of imprinting nano-circuits in graphene by controlled hydrogenation.},\n bibtype = {article},\n author = {Achilli, Simona and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1039/C4CP01025F},\n journal = {Physical Chemistry Chemical Physics},\n number = {33}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The electronic and transport properties of graphene ribbons sandwiched between hydrogen dimer lines, of the kind recently realized by Nilsson et al., Carbon, 2012, 50, 2052, are investigated with the help of first principles methods. It is found that such lines of hydrogen atoms block conduction between neighboring channels and effectively allow the confinement of graphene charge carriers, thereby opening the possibility of imprinting nano-circuits in graphene by controlled hydrogenation.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://pubs.acs.org/doi/abs/10.1021/jp5031834\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014', 'https://pubs.acs.org/doi/abs/10.1021/jp5031834', event);\">\n    Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 118(33): 6595-6603. 8 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://pubs.acs.org/doi/abs/10.1021/jp5031834\"\n     onclick=\"log_download('bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014', 'https://pubs.acs.org/doi/abs/10.1021/jp5031834', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF\"\n     onclick=\"log_download('bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014', 'http://doi.org/10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-tantardini-martinazzo-adiabaticpotentialenergysurfacesforthelowenergycollisionaldynamicsofc2pionswithh2molecules-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2 P) ions with H2 molecules},\n type = {article},\n year = {2014},\n pages = {6595-6603},\n volume = {118},\n websites = {https://pubs.acs.org/doi/abs/10.1021/jp5031834},\n month = {8},\n publisher = {American Chemical Society},\n day = {21},\n id = {32a918d3-b2ca-39c5-ad6f-42ae93a2aad3},\n created = {2022-06-15T17:55:21.469Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T17:58:20.877Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections. © 2014 American Chemical Society.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1021/JP5031834/ASSET/IMAGES/MEDIUM/JP-2014-031834_0011.GIF},\n journal = {Journal of Physical Chemistry A},\n number = {33}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections. © 2014 American Chemical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3fa1a8d4-ae8f-3885-46aa-a2ea6d4ce962/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3fa1a8d4-ae8f-3885-46aa-a2ea6d4ce962/full_text.pdf.pdf', event);\">\n    Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Sannicolò,  F.; Mussini,  P., R.; Benincori,  T.; Cirilli,  R.; Abbate,  S.; Arnaboldi,  S.; Casolo,  S.; Castiglioni,  E.; Longhi,  G.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Panigati,  M.; Pappini,  M.; Procopio,  E., Q.;  and Rizzo,  S.\n</span>\n\n  \n\n</span>\n\n  <i>Chemistry – A European Journal</i>, 20(47): 15298-15302. 11 2014.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3fa1a8d4-ae8f-3885-46aa-a2ea6d4ce962/full_text.pdf.pdf\"\n     onclick=\"log_download('sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3fa1a8d4-ae8f-3885-46aa-a2ea6d4ce962/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331\"\n     onclick=\"log_download('sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014', 'https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1002/CHEM.201404331\"\n     onclick=\"log_download('sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014', 'http://doi.org/10.1002/CHEM.201404331', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sannicol-mussini-benincori-cirilli-abbate-arnaboldi-casolo-castiglioni-etal-inherentlychiralmacrocyclicoligothiopheneseasilyaccessibleelectrosensitivecavitieswithoutstandingenantioselectionperformances-2014')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances},\n type = {article},\n year = {2014},\n keywords = {chirality,circularly polarized luminescence,enantioselectivity,macrocycles,oligothiophenes},\n pages = {15298-15302},\n volume = {20},\n websites = {https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201404331,https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201404331,https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201404331},\n month = {11},\n publisher = {John Wiley &amp; Sons, Ltd},\n day = {17},\n id = {ad3b7313-31f7-3d2e-b4e9-4362aed74a40},\n created = {2022-06-15T17:56:41.979Z},\n accessed = {2022-06-15},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T17:58:20.914Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Linear conjugated oligothiophenes of variable length and different substitution pattern are ubiquitous in technologically advanced optoelectronic devices, though limitations in application derive from insolubility, scarce processability and chain-end effects. This study describes an easy access to chiral cyclic oligothiophenes constituted by 12 and 18 fully conjugated thiophene units. Chemical oxidation of an &quot;inherently chiral&quot; sexithiophene monomer, synthesized in two steps from commercially available materials, induces the formation of an elliptical dimer and a triangular trimer endowed with electrosensitive cavities of different tunable sizes. Combination of chirality with electroactivity makes these molecules unique in the current oligothiophenes literature. These macrocycles, which are stable and soluble in most organic solvents, show outstanding chiroptical properties, high circularly polarized luminescence effects and an exceptional enantiorecognition ability.},\n bibtype = {article},\n author = {Sannicolò, Francesco and Mussini, Patrizia R. and Benincori, Tiziana and Cirilli, Roberto and Abbate, Sergio and Arnaboldi, Serena and Casolo, Simone and Castiglioni, Ettore and Longhi, Giovanna and Martinazzo, Rocco and Panigati, Monica and Pappini, Marco and Procopio, Elsa Quartapelle and Rizzo, Simona},\n doi = {10.1002/CHEM.201404331},\n journal = {Chemistry – A European Journal},\n number = {47}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Linear conjugated oligothiophenes of variable length and different substitution pattern are ubiquitous in technologically advanced optoelectronic devices, though limitations in application derive from insolubility, scarce processability and chain-end effects. This study describes an easy access to chiral cyclic oligothiophenes constituted by 12 and 18 fully conjugated thiophene units. Chemical oxidation of an \"inherently chiral\" sexithiophene monomer, synthesized in two steps from commercially available materials, induces the formation of an elliptical dimer and a triangular trimer endowed with electrosensitive cavities of different tunable sizes. Combination of chirality with electroactivity makes these molecules unique in the current oligothiophenes literature. These macrocycles, which are stable and soluble in most organic solvents, show outstanding chiroptical properties, high circularly polarized luminescence effects and an exceptional enantiorecognition ability.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2013\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2013')\"\n      onkeypress=\"toggleGroup('group_2013')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2013</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424', event);\">\n    Spin coupling around a carbon atom vacancy in graphene.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casartelli,  M.; Casolo,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B - Condensed Matter and Materials Physics</i>, 88(19): 195424. 11 2013.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424\"\n     onclick=\"log_download('casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Spin coupling around a carbon atom vacancy in graphene [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM\"\n     onclick=\"log_download('casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013', 'http://doi.org/10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casartelli-casolo-tantardini-martinazzo-spincouplingaroundacarbonatomvacancyingraphene-2013')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Spin coupling around a carbon atom vacancy in graphene},\n type = {article},\n year = {2013},\n pages = {195424},\n volume = {88},\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.195424},\n month = {11},\n publisher = {American Physical Society},\n day = {22},\n id = {636c787f-b2f1-33af-aa84-3cdbc2fc7ecf},\n created = {2022-06-15T18:00:40.487Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T18:19:50.373Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one π-like and one σ-like) decoupled from the π band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ∼0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ∼0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be a spin-1 paramagnetic species, but spin-12 paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. © 2013 American Physical Society.},\n bibtype = {article},\n author = {Casartelli, M. and Casolo, S. and Tantardini, G. F. and Martinazzo, R.},\n doi = {10.1103/PHYSREVB.88.195424/FIGURES/7/MEDIUM},\n journal = {Physical Review B - Condensed Matter and Materials Physics},\n number = {19}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one π-like and one σ-like) decoupled from the π band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ∼0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ∼0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be a spin-1 paramagnetic species, but spin-12 paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. © 2013 American Physical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/649b2ca2-2488-1e8f-0318-63fa90dfe1ee/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/649b2ca2-2488-1e8f-0318-63fa90dfe1ee/full_text.pdf.pdf', event);\">\n    Insights into H2 formation in space from ab initio molecular dynamics.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Proceedings of the National Academy of Sciences of the United States of America</i>, 110(17): 6674-6677. 4 2013.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/649b2ca2-2488-1e8f-0318-63fa90dfe1ee/full_text.pdf.pdf\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/649b2ca2-2488-1e8f-0318-63fa90dfe1ee/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Insights into H2 formation in space from ab initio molecular dynamics [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013', 'http://doi.org/10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-tantardini-martinazzo-insightsintoh2formationinspacefromabinitiomoleculardynamics-2013')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Insights into H2 formation in space from ab initio molecular dynamics},\n type = {article},\n year = {2013},\n keywords = {Density functional theory,Graphite-graphene,Hydrogen recombination,Interstellar chemistry},\n pages = {6674-6677},\n volume = {110},\n month = {4},\n publisher = {National Academy of Sciences},\n day = {23},\n id = {c4a26030-131b-3b3c-8a76-763688ecb10a},\n created = {2022-06-15T18:01:36.050Z},\n accessed = {2022-06-15},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-15T18:19:50.403Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Hydrogen formation is a key process for the physics and the chemistry of interstellar clouds. Molecular hydrogen is believed to form on the carbonaceous surface of dust grains, and several mechanisms have been invokedtoexplain its abundance indifferent regions of space, from cold interstellar clouds to warm photon-dominated regions. Here, we investigate direct (Eley-Rideal) recombination including lattice dynamics, surface corrugation, and competing H-dimers formation by means of ab initio molecular dynamics. We find that Eley-Rideal reaction dominates at energies relevant for the interstellar medium and alone may explain observations if the possibility of facile sticking at special sites (edges, point defects, etc.) on the surface of the dust grains is taken into account.},\n bibtype = {article},\n author = {Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1073/PNAS.1301433110/SUPPL_FILE/PNAS.201301433SI.PDF},\n journal = {Proceedings of the National Academy of Sciences of the United States of America},\n number = {17}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Hydrogen formation is a key process for the physics and the chemistry of interstellar clouds. Molecular hydrogen is believed to form on the carbonaceous surface of dust grains, and several mechanisms have been invokedtoexplain its abundance indifferent regions of space, from cold interstellar clouds to warm photon-dominated regions. Here, we investigate direct (Eley-Rideal) recombination including lattice dynamics, surface corrugation, and competing H-dimers formation by means of ab initio molecular dynamics. We find that Eley-Rideal reaction dominates at energies relevant for the interstellar medium and alone may explain observations if the possibility of facile sticking at special sites (edges, point defects, etc.) on the surface of the dust grains is taken into account.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013', 'https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7', event);\">\n    Hydrogen Recombination on Graphitic Surfaces.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Casolo,  S.;  and Hornekær,  L., H.\n</span>\n\n  \n\n</span>\n\n  <i>Springer Series in Surface Sciences</i>, 50: 157-177.  2013.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7\"\n     onclick=\"log_download('martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013', 'https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Hydrogen Recombination on Graphitic Surfaces [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1007/978-3-642-32955-5_7\"\n     onclick=\"log_download('martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013', 'http://doi.org/10.1007/978-3-642-32955-5_7', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-casolo-hornekr-hydrogenrecombinationongraphiticsurfaces-2013')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hydrogen Recombination on Graphitic Surfaces},\n type = {article},\n year = {2013},\n pages = {157-177},\n volume = {50},\n websites = {https://link.springer.com/chapter/10.1007/978-3-642-32955-5_7},\n id = {a7b57a30-ba76-36ab-a5b9-81f87121a385},\n created = {2022-06-15T18:04:10.123Z},\n accessed = {2022-06-15},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T07:34:22.940Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The detailed mechanisms behind the interaction of atomic hydrogen with graphitic surfaces and the formation of H2 molecules on these substrates have attracted much attention in the last decades because of their possible relevance in astrophysics, nuclear fusion, hydrogen storage and carbon-based nanotechnology. Here we summarize and critically analyze experimental and theoretical results within the field, with the aim of elucidating the complicated processes occurring in these systems. © Springer-Verlag Berlin Heidelberg 2013.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Casolo, Simone and Hornekær, Liv H.},\n doi = {10.1007/978-3-642-32955-5_7},\n journal = {Springer Series in Surface Sciences}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The detailed mechanisms behind the interaction of atomic hydrogen with graphitic surfaces and the formation of H2 molecules on these substrates have attracted much attention in the last decades because of their possible relevance in astrophysics, nuclear fusion, hydrogen storage and carbon-based nanotechnology. Here we summarize and critically analyze experimental and theoretical results within the field, with the aim of elucidating the complicated processes occurring in these systems. © Springer-Verlag Berlin Heidelberg 2013.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2012\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2012')\"\n      onkeypress=\"toggleGroup('group_2012')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2012</span>\n      <span class=\"bibbase_group_count\">\n        \n        (6)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"casolo-tantardini-martinazzo-anewwidebandgapformofhydrogenatedgraphene-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  A new wide band gap form of hydrogenated graphene.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; Tantardini,  G.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n   2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1007/978-3-642-20644-3_5\"\n     onclick=\"log_download('casolo-tantardini-martinazzo-anewwidebandgapformofhydrogenatedgraphene-2012', 'http://doi.org/10.1007/978-3-642-20644-3_5', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-tantardini-martinazzo-anewwidebandgapformofhydrogenatedgraphene-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-tantardini-martinazzo-anewwidebandgapformofhydrogenatedgraphene-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@book{\n title = {A new wide band gap form of hydrogenated graphene},\n type = {book},\n year = {2012},\n source = {Carbon Nanostructures},\n keywords = {Dirac cone,Frenkel exciton,Graphene face,High symmetry point,Perturbation theory calculation},\n issue = {9783642206436},\n id = {9d224285-df57-3ebb-b48f-cc83762fb7f4},\n created = {2018-05-03T23:29:21.059Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.620Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2012, Springer-Verlag Berlin Heidelberg. We propose a new form of partially hydrogenated graphene in which hydrogen atoms lay in para position to each other, forming a honeycomb-shaped superlattice. This arrangement is shown to be favored by progressive preferential sticking events, while its particular lattice symmetry guarantees the presence of a wide band gap. With the help of first principles DFT and many-body calculations we find this structure to be an insulator, similarly to graphane.},\n bibtype = {book},\n author = {Casolo, S. and Tantardini, G.F. and Martinazzo, R.},\n doi = {10.1007/978-3-642-20644-3_5}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  © 2012, Springer-Verlag Berlin Heidelberg. We propose a new form of partially hydrogenated graphene in which hydrogen atoms lay in para position to each other, forming a honeycomb-shaped superlattice. This arrangement is shown to be favored by progressive preferential sticking events, while its particular lattice symmetry guarantees the presence of a wide band gap. With the help of first principles DFT and many-body calculations we find this structure to be an insulator, similarly to graphane.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-casolo-tantardini-theeffectofatomicscaledefectsongrapheneelectronicstructure-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  The effect of atomic-scale defects on graphene electronic structure.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Casolo,  S.;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n   2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1007/978-3-642-20644-3_16\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsongrapheneelectronicstructure-2012', 'http://doi.org/10.1007/978-3-642-20644-3_16', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-casolo-tantardini-theeffectofatomicscaledefectsongrapheneelectronicstructure-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsongrapheneelectronicstructure-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@book{\n title = {The effect of atomic-scale defects on graphene electronic structure},\n type = {book},\n year = {2012},\n source = {Carbon Nanostructures},\n keywords = {Atom beam,Bipartite system,Dirac cone,Favoured configuration,Substitutional dopant},\n issue = {9783642206436},\n id = {303c771b-2f7d-3cd8-87db-12b174fed9da},\n created = {2018-05-04T01:57:35.050Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.109Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2012, Springer-Verlag Berlin Heidelberg. Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This feature, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we focus on those basic features of atomic-scale defects that can be useful for material design. Starting with isolated p z defects, we analyse the electronic structure of the defective substrate and how it determines the chemical reactivity towards adsorption (chemisorption) of atomic/molecular species. This is shown to produce non-random arrangement of adatoms on the surfaces. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In particular, we show that arranging defects to form honeycomb-shaped superlattices (what we may call “supergraphenes”) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gap region. These possible structures might find important technological applications in the development of graphene-based logic transistors.},\n bibtype = {book},\n author = {Martinazzo, R. and Casolo, S. and Tantardini, G.F.},\n doi = {10.1007/978-3-642-20644-3_16}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  © 2012, Springer-Verlag Berlin Heidelberg. Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This feature, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we focus on those basic features of atomic-scale defects that can be useful for material design. Starting with isolated p z defects, we analyse the electronic structure of the defective substrate and how it determines the chemical reactivity towards adsorption (chemisorption) of atomic/molecular species. This is shown to produce non-random arrangement of adatoms on the surfaces. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In particular, we show that arranging defects to form honeycomb-shaped superlattices (what we may call “supergraphenes”) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gap region. These possible structures might find important technological applications in the development of graphene-based logic transistors.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/462f0c83-b8d5-31df-686e-d78021ea52de/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/462f0c83-b8d5-31df-686e-d78021ea52de/full_text.pdf.pdf', event);\">\n    Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Burghardt,  I.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Hughes,  K., H.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 137(14): 144107. 10 2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/462f0c83-b8d5-31df-686e-d78021ea52de/full_text.pdf.pdf\"\n     onclick=\"log_download('burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/462f0c83-b8d5-31df-686e-d78021ea52de/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.4752078\"\n     onclick=\"log_download('burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012', 'https://aip.scitation.org/doi/abs/10.1063/1.4752078', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.4752078\"\n     onclick=\"log_download('burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012', 'http://doi.org/10.1063/1.4752078', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('burghardt-martinazzo-hughes-nonmarkovianreduceddynamicsbaseduponahierarchicaleffectivemoderepresentation-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation},\n type = {article},\n year = {2012},\n keywords = {Brownian motion,Fourier transforms,Laplace transforms,boson systems,harmonic oscillators,higher order statistics,master equation,mathematical operators},\n pages = {144107},\n volume = {137},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4752078},\n month = {10},\n publisher = {American Institute of PhysicsAIP},\n day = {12},\n id = {c9b096ca-0534-3662-9f02-1fd2c5befbc8},\n created = {2022-06-16T07:32:38.595Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T07:35:50.528Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {A reduced dynamics representation is introduced which is tailored to a hierarchical, Mori-chain type representation of a bath of harmonic oscillators which are linearly coupled to a subsystem. We c...},\n bibtype = {article},\n author = {Burghardt, Irene and Martinazzo, Rocco and Hughes, Keith H.},\n doi = {10.1063/1.4752078},\n journal = {The Journal of Chemical Physics},\n number = {14}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A reduced dynamics representation is introduced which is tailored to a hierarchical, Mori-chain type representation of a bath of harmonic oscillators which are linearly coupled to a subsystem. We c...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/25a5a0d4-754d-47c9-2378-a7eaca3b017a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/25a5a0d4-754d-47c9-2378-a7eaca3b017a/full_text.pdf.pdf', event);\">\n    Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Tamura,  H.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Ruckenbauer,  M.;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 137(22): 22A540. 9 2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/25a5a0d4-754d-47c9-2378-a7eaca3b017a/full_text.pdf.pdf\"\n     onclick=\"log_download('tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/25a5a0d4-754d-47c9-2378-a7eaca3b017a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.4751486\"\n     onclick=\"log_download('tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012', 'https://aip.scitation.org/doi/abs/10.1063/1.4751486', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.4751486\"\n     onclick=\"log_download('tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012', 'http://doi.org/10.1063/1.4751486', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('tamura-martinazzo-ruckenbauer-burghardt-quantumdynamicsofultrafastchargetransferatanoligothiophenefullereneheterojunction-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction},\n type = {article},\n year = {2012},\n keywords = {band structure,charge transfer states,electron-phonon interactions,fullerenes,interface phonons,organic compounds,vibronic states},\n pages = {22A540},\n volume = {137},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.4751486},\n month = {9},\n publisher = {American Institute of PhysicsAIP},\n day = {19},\n id = {c38f7d2d-e96a-393b-8a4e-5dfdb1c16c63},\n created = {2022-06-16T07:33:02.708Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T07:35:50.405Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Following up on our recent study of ultrafast charge separation at oligothiophene-fullerene interfaces [H. Tamura, I. Burghardt, and M. Tsukada, J. Phys. Chem. C 115, 10205 (2011)10.1021/jp203174e]...},\n bibtype = {article},\n author = {Tamura, Hiroyuki and Martinazzo, Rocco and Ruckenbauer, Matthias and Burghardt, Irene},\n doi = {10.1063/1.4751486},\n journal = {The Journal of Chemical Physics},\n number = {22}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Following up on our recent study of ultrafast charge separation at oligothiophene-fullerene interfaces [H. Tamura, I. Burghardt, and M. Tsukada, J. Phys. Chem. C 115, 10205 (2011)10.1021/jp203174e]...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/533972b1-e4dd-6155-144c-261b512bbbce/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/533972b1-e4dd-6155-144c-261b512bbbce/full_text.pdf.pdf', event);\">\n    Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Tantardini,  G., F.; Hughes,  K., H.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 116(46): 11406-11413. 11 2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/533972b1-e4dd-6155-144c-261b512bbbce/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/533972b1-e4dd-6155-144c-261b512bbbce/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/jp3064504\"\n     onclick=\"log_download('bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012', 'https://pubs.acs.org/doi/full/10.1021/jp3064504', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG\"\n     onclick=\"log_download('bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012', 'http://doi.org/10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-tantardini-hughes-martinazzo-burghardt-compactmctdhwavefunctionsforhighdimensionalsystembathquantumdynamics-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics},\n type = {article},\n year = {2012},\n pages = {11406-11413},\n volume = {116},\n websites = {https://pubs.acs.org/doi/full/10.1021/jp3064504},\n month = {11},\n publisher = {American Chemical Society},\n day = {26},\n id = {60984fd8-c115-34e9-897a-d7c918c4f297},\n created = {2022-06-16T07:33:27.728Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T07:35:50.427Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left uncorrelated. The resulting approach scales linearly with the bath dimensions and allows us to easily access recurrence times much longer than usually possible, at a very small computational cost. Test calculations for model atom-surface problems show that the system dynamics is correctly reproduced in the relevant time window, and quantitative agreement is attained for energy relaxation and sticking, particularly in non-Markovian environments. These results pave the way for tackling realistic system-bath quantum dynamical problems on the picosecond scale. © 2012 American Chemical Society.},\n bibtype = {article},\n author = {Bonfanti, M. and Tantardini, G. F. and Hughes, K. H. and Martinazzo, R. and Burghardt, I.},\n doi = {10.1021/JP3064504/ASSET/IMAGES/LARGE/JP-2012-064504_0007.JPEG},\n journal = {Journal of Physical Chemistry A},\n number = {46}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left uncorrelated. The resulting approach scales linearly with the bath dimensions and allows us to easily access recurrence times much longer than usually possible, at a very small computational cost. Test calculations for model atom-surface problems show that the system dynamics is correctly reproduced in the relevant time window, and quantitative agreement is attained for energy relaxation and sticking, particularly in non-Markovian environments. These results pave the way for tackling realistic system-bath quantum dynamical problems on the picosecond scale. © 2012 American Chemical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7e21fc22-66ad-7811-70e7-02793b2c774e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7e21fc22-66ad-7811-70e7-02793b2c774e/full_text.pdf.pdf', event);\">\n    Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bouakline,  F.; Lüder,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Saalfrank,  P.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 116(46): 11118-11127. 11 2012.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7e21fc22-66ad-7811-70e7-02793b2c774e/full_text.pdf.pdf\"\n     onclick=\"log_download('bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7e21fc22-66ad-7811-70e7-02793b2c774e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/jp304466u\"\n     onclick=\"log_download('bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012', 'https://pubs.acs.org/doi/full/10.1021/jp304466u', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG\"\n     onclick=\"log_download('bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012', 'http://doi.org/10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bouakline-lder-martinazzo-saalfrank-reducedandexactquantumdynamicsofthevibrationalrelaxationofamolecularsysteminteractingwithafinitedimensionalbath-2012')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath},\n type = {article},\n year = {2012},\n pages = {11118-11127},\n volume = {116},\n websites = {https://pubs.acs.org/doi/full/10.1021/jp304466u},\n month = {11},\n publisher = {American Chemical Society},\n day = {26},\n id = {0a09621f-3d06-3833-92f2-bad99e1ebe07},\n created = {2022-06-16T07:33:52.198Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T07:35:50.576Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We investigate the vibrational relaxation of a Morse oscillator, nonlinearly coupled to a finite-dimensional bath of harmonic oscillators at zero temperature, using two different approaches: Reduced dynamics with the help of the Lindblad formalism of reduced density matrix theory in combination with Fermi&#x27;s Golden Rule, and exact dynamics (within the chosen model) with the multiconfiguration time-dependent Hartree (MCTDH) method. Two different models have been constructed, the situation where the bath spectrum is exactly resonant with the anharmonic oscillator transition frequencies, and the case for which the subsystem is slightly off-resonant with the environment. At short times, reduced dynamics calculations describe the relaxation process qualitatively well but fail to reproduce recurrences observed with MCTDH for longer times. Lifetimes of all the vibrational levels of the Morse oscillator have been calculated, and both Lindblad and MCTDH results show the same dependence of the lifetimes on the initial vibrational state quantum number. A prediction, which should be generic for adsorbate systems is a striking, sharp increase of lifetimes of the subsystem vibrational levels close to the dissociation limit. This is contradictory with harmonic/linear extrapolation laws, which predict a monotonic decrease of the lifetime with initial vibrational quantum number. © 2012 American Chemical Society.},\n bibtype = {article},\n author = {Bouakline, Foudhil and Lüder, Franziska and Martinazzo, Rocco and Saalfrank, Peter},\n doi = {10.1021/JP304466U/ASSET/IMAGES/LARGE/JP-2012-04466U_0002.JPEG},\n journal = {Journal of Physical Chemistry A},\n number = {46}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We investigate the vibrational relaxation of a Morse oscillator, nonlinearly coupled to a finite-dimensional bath of harmonic oscillators at zero temperature, using two different approaches: Reduced dynamics with the help of the Lindblad formalism of reduced density matrix theory in combination with Fermi's Golden Rule, and exact dynamics (within the chosen model) with the multiconfiguration time-dependent Hartree (MCTDH) method. Two different models have been constructed, the situation where the bath spectrum is exactly resonant with the anharmonic oscillator transition frequencies, and the case for which the subsystem is slightly off-resonant with the environment. At short times, reduced dynamics calculations describe the relaxation process qualitatively well but fail to reproduce recurrences observed with MCTDH for longer times. Lifetimes of all the vibrational levels of the Morse oscillator have been calculated, and both Lindblad and MCTDH results show the same dependence of the lifetimes on the initial vibrational state quantum number. A prediction, which should be generic for adsorbate systems is a striking, sharp increase of lifetimes of the subsystem vibrational levels close to the dissociation limit. This is contradictory with harmonic/linear extrapolation laws, which predict a monotonic decrease of the lifetime with initial vibrational quantum number. © 2012 American Chemical Society.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2011\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2011')\"\n      onkeypress=\"toggleGroup('group_2011')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2011</span>\n      <span class=\"bibbase_group_count\">\n        \n        (8)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7dbd89fa-dc26-36bb-4ea9-ab14ed3278ce/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7dbd89fa-dc26-36bb-4ea9-ab14ed3278ce/full_text.pdf.pdf', event);\">\n    A few simple rules governing hydrogenation of graphene dots.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Casolo,  S.; Tantardini,  G., F.; Ponti,  A.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 135(16): 164701. 10 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7dbd89fa-dc26-36bb-4ea9-ab14ed3278ce/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7dbd89fa-dc26-36bb-4ea9-ab14ed3278ce/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"A few simple rules governing hydrogenation of graphene dots [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.3650693\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011', 'https://aip.scitation.org/doi/abs/10.1063/1.3650693', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"A few simple rules governing hydrogenation of graphene dots [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.3650693\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011', 'http://doi.org/10.1063/1.3650693', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-casolo-tantardini-ponti-martinazzo-afewsimplerulesgoverninghydrogenationofgraphenedots-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {A few simple rules governing hydrogenation of graphene dots},\n type = {article},\n year = {2011},\n keywords = {adsorption,binding energy,density functional theory,graphene,hydrogenation,tight-binding calculations},\n pages = {164701},\n volume = {135},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3650693},\n month = {10},\n publisher = {American Institute of PhysicsAIP},\n day = {24},\n id = {999d5735-f275-3b76-8e69-2eb31df1cb2e},\n created = {2022-06-16T07:36:58.022Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.535Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)—i.e., graphene dots with hydrogen-terminated edges—using density functional theory and correlated wavefunc...},\n bibtype = {article},\n author = {Bonfanti, M. and Casolo, S. and Tantardini, G. F. and Ponti, A. and Martinazzo, R.},\n doi = {10.1063/1.3650693},\n journal = {The Journal of Chemical Physics},\n number = {16}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)—i.e., graphene dots with hydrogen-terminated edges—using density functional theory and correlated wavefunc...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011', 'https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102', event);\">\n    Unraveling a Brownian particle’s memory with effective mode chains.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Hughes,  K., H.;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review E</i>, 84(3): 030102. 9 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102\"\n     onclick=\"log_download('martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011', 'https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Unraveling a Brownian particle’s memory with effective mode chains [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevE.84.030102\"\n     onclick=\"log_download('martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011', 'http://doi.org/10.1103/PhysRevE.84.030102', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-hughes-burghardt-unravelingabrownianparticlesmemorywitheffectivemodechains-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Unraveling a Brownian particle’s memory with effective mode chains},\n type = {article},\n year = {2011},\n pages = {030102},\n volume = {84},\n websites = {https://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.030102},\n month = {9},\n publisher = {American Physical Society},\n day = {14},\n id = {1ca2754d-c3cd-3d6b-b4b1-52fe9ea961d9},\n created = {2022-06-16T07:43:19.656Z},\n accessed = {2022-06-16},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.351Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Memory effects in quantum dynamical processes involving structured environments are presently difficult, if not impossible, to investigate using standard approaches. Progress can be made by transforming the environmental variables to a suitable chain representation which effectively performs a Markovian embedding of the dynamics. Here, we show that this effective-mode chain representation provides a unique way of unraveling the memory kernel κ(t) as a function of time. Truncated or Markov-closed chains with n effective modes exactly reproduce κ(t) to the 4nth order in time, up to an irrelevant constant of order κ(0)/n. These favorable convergence properties pave the way for efficient quantum simulations of fast (non-Markovian) processes by reduced dynamical models. © 2011 American Physical Society.},\n bibtype = {article},\n author = {Martinazzo, R. and Hughes, K. H. and Burghardt, I.},\n doi = {10.1103/PhysRevE.84.030102},\n journal = {Physical Review E},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Memory effects in quantum dynamical processes involving structured environments are presently difficult, if not impossible, to investigate using standard approaches. Progress can be made by transforming the environmental variables to a suitable chain representation which effectively performs a Markovian embedding of the dynamics. Here, we show that this effective-mode chain representation provides a unique way of unraveling the memory kernel κ(t) as a function of time. Truncated or Markov-closed chains with n effective modes exactly reproduce κ(t) to the 4nth order in time, up to an irrelevant constant of order κ(0)/n. These favorable convergence properties pave the way for efficient quantum simulations of fast (non-Markovian) processes by reduced dynamical models. © 2011 American Physical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/595b7f68-0b48-85d3-5a1d-b9faa2c91ada/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/595b7f68-0b48-85d3-5a1d-b9faa2c91ada/full_text.pdf.pdf', event);\">\n    Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; Casolo,  S.; Tantardini,  G., F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 13(37): 16680-16688. 9 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/595b7f68-0b48-85d3-5a1d-b9faa2c91ada/full_text.pdf.pdf\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/595b7f68-0b48-85d3-5a1d-b9faa2c91ada/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011', 'https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1039/C1CP21900F\"\n     onclick=\"log_download('bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011', 'http://doi.org/10.1039/C1CP21900F', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-casolo-tantardini-martinazzo-surfacemodelsandreactionbarrierineleyridealformationofh2ongraphiticsurfaces-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces},\n type = {article},\n year = {2011},\n pages = {16680-16688},\n volume = {13},\n websites = {https://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp21900f,https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21900f},\n month = {9},\n publisher = {The Royal Society of Chemistry},\n day = {6},\n id = {5e49663f-fe45-3345-ae5a-d3945deaa824},\n created = {2022-06-16T07:44:42.219Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.564Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The exothermic, collinearly-dominated Eley–Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.},\n bibtype = {article},\n author = {Bonfanti, Matteo and Casolo, Simone and Tantardini, Gian Franco and Martinazzo, Rocco},\n doi = {10.1039/C1CP21900F},\n journal = {Physical Chemistry Chemical Physics},\n number = {37}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The exothermic, collinearly-dominated Eley–Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3ac752ef-f128-ec7b-4479-05bc7d29b7e2/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3ac752ef-f128-ec7b-4479-05bc7d29b7e2/full_text.pdf.pdf', event);\">\n    The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Casolo,  S.;  and Tantardini,  G., F.\n</span>\n\n  \n\n</span>\n\n  <i>Physics and Applications of Graphene - Theory</i>. 3 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3ac752ef-f128-ec7b-4479-05bc7d29b7e2/full_text.pdf.pdf\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/3ac752ef-f128-ec7b-4479-05bc7d29b7e2/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"undefined/state.item.id\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011', 'undefined/state.item.id', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.5772/14118\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011', 'http://doi.org/10.5772/14118', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-casolo-tantardini-theeffectofatomicscaledefectsanddopantsongrapheneelectronicstructure-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure},\n type = {article},\n year = {2011},\n websites = {undefined/state.item.id},\n month = {3},\n publisher = {IntechOpen},\n day = {22},\n id = {c0083758-a5b9-37ba-978e-029fa81b8540},\n created = {2022-06-16T07:46:01.109Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.488Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call &quot;supergraphenes&quot;) a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},\n doi = {10.5772/14118},\n journal = {Physics and Applications of Graphene - Theory}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call \"supergraphenes\") a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/059d402a-c511-3019-14bf-8521ff79f5fe/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/059d402a-c511-3019-14bf-8521ff79f5fe/full_text.pdf.pdf', event);\">\n    Band engineering in graphene with superlattices of substitutional defects.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G., F.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry C</i>, 115(8): 3250-3256. 3 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/059d402a-c511-3019-14bf-8521ff79f5fe/full_text.pdf.pdf\"\n     onclick=\"log_download('casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/059d402a-c511-3019-14bf-8521ff79f5fe/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Band engineering in graphene with superlattices of substitutional defects [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://pubs.acs.org/doi/full/10.1021/jp109741s\"\n     onclick=\"log_download('casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011', 'https://pubs.acs.org/doi/full/10.1021/jp109741s', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Band engineering in graphene with superlattices of substitutional defects [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/JP109741S/SUPPL_FILE/JP109741S_SI_001.PDF\"\n     onclick=\"log_download('casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011', 'http://doi.org/10.1021/JP109741S/SUPPL_FILE/JP109741S_SI_001.PDF', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-martinazzo-tantardini-bandengineeringingraphenewithsuperlatticesofsubstitutionaldefects-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Band engineering in graphene with superlattices of substitutional defects},\n type = {article},\n year = {2011},\n pages = {3250-3256},\n volume = {115},\n websites = {https://pubs.acs.org/doi/full/10.1021/jp109741s},\n month = {3},\n publisher = {American Chemical Society},\n day = {3},\n id = {8e492a9d-1f89-3a9d-ba6d-39c1da6bbecf},\n created = {2022-06-16T07:47:14.509Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.693Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We investigate graphene superlattices of nitrogen and boron substitutional defects. Using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D6h superlattices) or open a band gap (D3h). Relevant band parameters (carrier effective masses, group velocities, and gaps, when present) are found to depend on the superlattice constant n as 1/np where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying a few superlattice parameters. © 2011 American Chemical Society.},\n bibtype = {article},\n author = {Casolo, S. and Martinazzo, R. and Tantardini, G. F.},\n doi = {10.1021/JP109741S/SUPPL_FILE/JP109741S_SI_001.PDF},\n journal = {Journal of Physical Chemistry C},\n number = {8}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We investigate graphene superlattices of nitrogen and boron substitutional defects. Using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D6h superlattices) or open a band gap (D3h). Relevant band parameters (carrier effective masses, group velocities, and gaps, when present) are found to depend on the superlattice constant n as 1/np where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying a few superlattice parameters. © 2011 American Chemical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.3556940\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011', 'https://aip.scitation.org/doi/abs/10.1063/1.3556940', event);\">\n    Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Lpez-Lpez,  S.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Nest,  M.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 134(9): 094102. 3 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.3556940\"\n     onclick=\"log_download('lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011', 'https://aip.scitation.org/doi/abs/10.1063/1.3556940', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.3556940\"\n     onclick=\"log_download('lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011', 'http://doi.org/10.1063/1.3556940', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('lpezlpez-martinazzo-nest-benchmarkcalculationsfordissipativedynamicsofasystemcoupledtoananharmonicbathwiththemulticonfigurationtimedependenthartreemethod-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method},\n type = {article},\n year = {2011},\n keywords = {harmonic oscillators,quantum theory},\n pages = {094102},\n volume = {134},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3556940},\n month = {3},\n publisher = {American Institute of PhysicsAIP},\n day = {1},\n id = {ad760d44-2efd-30b5-aaa8-10fb9e9c2869},\n created = {2022-06-16T07:49:05.950Z},\n accessed = {2022-06-16},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.210Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {In this paper, we present benchmark results for dissipative dynamics of a harmonic oscillator coupled to an anharmonic bath of Morse oscillators. The microscopic Hamiltonian has been chosen so that...},\n bibtype = {article},\n author = {Lpez-Lpez, S. and Martinazzo, R. and Nest, M.},\n doi = {10.1063/1.3556940},\n journal = {The Journal of Chemical Physics},\n number = {9}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  In this paper, we present benchmark results for dissipative dynamics of a harmonic oscillator coupled to an anharmonic bath of Morse oscillators. The microscopic Hamiltonian has been chosen so that...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1dc3f387-75ea-628b-3718-79d5cafc8f9e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1dc3f387-75ea-628b-3718-79d5cafc8f9e/full_text.pdf.pdf', event);\">\n    Communication: Universal Markovian reduction of Brownian particle dynamics.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Vacchini,  B.; Hughes,  K., H.;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 134(1): 011101. 1 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1dc3f387-75ea-628b-3718-79d5cafc8f9e/full_text.pdf.pdf\"\n     onclick=\"log_download('martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/1dc3f387-75ea-628b-3718-79d5cafc8f9e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Communication: Universal Markovian reduction of Brownian particle dynamics [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.3532408\"\n     onclick=\"log_download('martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011', 'https://aip.scitation.org/doi/abs/10.1063/1.3532408', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Communication: Universal Markovian reduction of Brownian particle dynamics [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.3532408\"\n     onclick=\"log_download('martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011', 'http://doi.org/10.1063/1.3532408', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-vacchini-hughes-burghardt-communicationuniversalmarkovianreductionofbrownianparticledynamics-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Communication: Universal Markovian reduction of Brownian particle dynamics},\n type = {article},\n year = {2011},\n keywords = {Brownian motion,Markov processes,differential equations},\n pages = {011101},\n volume = {134},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3532408},\n month = {1},\n publisher = {American Institute of PhysicsAIP},\n day = {3},\n id = {095d79f2-df1f-3e99-96b8-4551937cf82f},\n created = {2022-06-16T07:52:44.385Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.224Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Non-Markovian processes can often be turned Markovian by enlarging the set of variables. Here we show, by an explicit construction, how this can be done for the dynamics of a Brownian particle obey...},\n bibtype = {article},\n author = {Martinazzo, R. and Vacchini, B. and Hughes, K. H. and Burghardt, I.},\n doi = {10.1063/1.3532408},\n journal = {The Journal of Chemical Physics},\n number = {1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Non-Markovian processes can often be turned Markovian by enlarging the set of variables. Here we show, by an explicit construction, how this can be done for the dynamics of a Brownian particle obey...\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/066528eb-4ee3-bcd5-19ef-643aae50647a/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/066528eb-4ee3-bcd5-19ef-643aae50647a/full_text.pdf.pdf', event);\">\n    Generalized CC-TDSCF and LCSA: The system-energy representation.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  López-López,  S.; Nest,  M.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Chemical Physics</i>, 134(1): 014102. 1 2011.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/066528eb-4ee3-bcd5-19ef-643aae50647a/full_text.pdf.pdf\"\n     onclick=\"log_download('lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/066528eb-4ee3-bcd5-19ef-643aae50647a/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Generalized CC-TDSCF and LCSA: The system-energy representation [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://aip.scitation.org/doi/abs/10.1063/1.3518418\"\n     onclick=\"log_download('lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011', 'https://aip.scitation.org/doi/abs/10.1063/1.3518418', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Generalized CC-TDSCF and LCSA: The system-energy representation [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.3518418\"\n     onclick=\"log_download('lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011', 'http://doi.org/10.1063/1.3518418', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('lpezlpez-nest-martinazzo-generalizedcctdscfandlcsathesystemenergyrepresentation-2011')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Generalized CC-TDSCF and LCSA: The system-energy representation},\n type = {article},\n year = {2011},\n keywords = {Hilbert spaces,SCF calculations,eigenvalues and eigenfunctions,wave functions},\n pages = {014102},\n volume = {134},\n websites = {https://aip.scitation.org/doi/abs/10.1063/1.3518418},\n month = {1},\n publisher = {American Institute of PhysicsAIP},\n day = {5},\n id = {d8aaf220-4914-3948-b38b-ffd6b6fa2c61},\n created = {2022-06-16T07:58:34.149Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.778Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gain...},\n bibtype = {article},\n author = {López-López, Sergio and Nest, Mathias and Martinazzo, Rocco},\n doi = {10.1063/1.3518418},\n journal = {The Journal of Chemical Physics},\n number = {1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gain...\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2010\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2010')\"\n      onkeypress=\"toggleGroup('group_2010')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2010</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"tantardini-martinazzo-casolo-nanotechnologytheoreticalchemistryandcomputationalchemistry-2010\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Nano-technology, theoretical chemistry and computational chemistry.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Tantardini,  G.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Casolo,  S.\n</span>\n\n  \n\n</span>\n\n  <i>Mondo Digitale</i>, 9(3).  2010.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/tantardini-martinazzo-casolo-nanotechnologytheoreticalchemistryandcomputationalchemistry-2010\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('tantardini-martinazzo-casolo-nanotechnologytheoreticalchemistryandcomputationalchemistry-2010')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Nano-technology, theoretical chemistry and computational chemistry},\n type = {article},\n year = {2010},\n volume = {9},\n id = {ccbb755d-ec1b-313a-8e06-2a9823f2b685},\n created = {2018-01-15T12:23:03.423Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.396Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Tantardini, G.F. and Martinazzo, R. and Casolo, S.},\n journal = {Mondo Digitale},\n number = {3}\n}</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7d5f427c-4894-23b9-69cd-de5ce500cf1e/full_text.pdf.pdf\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7d5f427c-4894-23b9-69cd-de5ce500cf1e/full_text.pdf.pdf', event);\">\n    Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Hughes,  K., H.; Martelli,  F.;  and Burghardt,  I.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Physics</i>, 377(1-3): 21-29. 11 2010.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7d5f427c-4894-23b9-69cd-de5ce500cf1e/full_text.pdf.pdf\"\n     onclick=\"log_download('martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010', 'https://bibbase.org/service/mendeley/58fff4c0-32ca-3b78-a4d0-4edfe6bf3372/file/7d5f427c-4894-23b9-69cd-de5ce500cf1e/full_text.pdf.pdf', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/pdf.svg\"\n\t     alt=\"Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine [pdf]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/J.CHEMPHYS.2010.08.010\"\n     onclick=\"log_download('martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010', 'http://doi.org/10.1016/J.CHEMPHYS.2010.08.010', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-hughes-martelli-burghardt-effectivespectraldensitiesforsystemenvironmentdynamicsatconicalintersectionss2s1conicalintersectioninpyrazine-2010')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine},\n type = {article},\n year = {2010},\n keywords = {Conical intersections,Quantum dynamics,Spectral density,System-bath dynamics},\n pages = {21-29},\n volume = {377},\n month = {11},\n publisher = {North-Holland},\n day = {25},\n id = {b08c890c-5fe9-39b7-9aad-35d46b4bdd5a},\n created = {2022-06-16T07:59:42.542Z},\n accessed = {2022-06-16},\n file_attached = {true},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.357Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S 2-S1 conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed. © 2010 Elsevier B.V. All rights reserved.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Hughes, Keith H. and Martelli, Fausto and Burghardt, Irene},\n doi = {10.1016/J.CHEMPHYS.2010.08.010},\n journal = {Chemical Physics},\n number = {1-3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S 2-S1 conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed. © 2010 Elsevier B.V. All rights reserved.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420', event);\">\n    Symmetry-induced band-gap opening in graphene superlattices.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Casolo,  S.;  and Tantardini,  G., F.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B - Condensed Matter and Materials Physics</i>, 81(24): 245420. 6 2010.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010', 'https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Symmetry-induced band-gap opening in graphene superlattices [link]\"\n       title=\"Website\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Website</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM\"\n     onclick=\"log_download('martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010', 'http://doi.org/10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-casolo-tantardini-symmetryinducedbandgapopeningingraphenesuperlattices-2010')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Symmetry-induced band-gap opening in graphene superlattices},\n type = {article},\n year = {2010},\n pages = {245420},\n volume = {81},\n websites = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.245420},\n month = {6},\n publisher = {American Physical Society},\n day = {16},\n id = {73a388a3-7678-3c89-bf32-349a50c10f82},\n created = {2022-06-16T08:00:39.822Z},\n accessed = {2022-06-16},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-16T08:03:38.510Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We study n×n honeycomb superlattices of defects in graphene. The considered defects are missing pz orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments and electronic-structure calculations we show that it is possible to open a band gap without breaking graphene point symmetry. This has the advantage that new Dirac cones appear right close to the gapped region. We find that the induced gaps have an approximate square-root dependence on the defect concentration x=1/ n2 and compare favorably with those found in nanoribbons at the same length scale. © 2010 The American Physical Society.},\n bibtype = {article},\n author = {Martinazzo, Rocco and Casolo, Simone and Tantardini, Gian Franco},\n doi = {10.1103/PHYSREVB.81.245420/FIGURES/6/MEDIUM},\n journal = {Physical Review B - Condensed Matter and Materials Physics},\n number = {24}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We study n×n honeycomb superlattices of defects in graphene. The considered defects are missing pz orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments and electronic-structure calculations we show that it is possible to open a band gap without breaking graphene point symmetry. This has the advantage that new Dirac cones appear right close to the gapped region. We find that the induced gaps have an approximate square-root dependence on the defect concentration x=1/ n2 and compare favorably with those found in nanoribbons at the same length scale. © 2010 The American Physical Society.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2009\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2009')\"\n      onkeypress=\"toggleGroup('group_2009')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2009</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"casolo-lvvik-martinazzo-tantardini-understandingadsorptionofhydrogenatomsongraphene-2009\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Understanding adsorption of hydrogen atoms on graphene.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; Løvvik,  O.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 130(5).  2009.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.3072333\"\n     onclick=\"log_download('casolo-lvvik-martinazzo-tantardini-understandingadsorptionofhydrogenatomsongraphene-2009', 'http://doi.org/10.1063/1.3072333', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-lvvik-martinazzo-tantardini-understandingadsorptionofhydrogenatomsongraphene-2009\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-lvvik-martinazzo-tantardini-understandingadsorptionofhydrogenatomsongraphene-2009')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Understanding adsorption of hydrogen atoms on graphene},\n type = {article},\n year = {2009},\n volume = {130},\n id = {444b403c-786b-3fa3-87a4-e5555851af8d},\n created = {2018-01-15T12:23:03.496Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.436Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs. © 2009 American Institute of Physics.},\n bibtype = {article},\n author = {Casolo, S. and Løvvik, O.M. and Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1063/1.3072333},\n journal = {Journal of Chemical Physics},\n number = {5}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs. © 2009 American Institute of Physics.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"casolo-martinazzo-bonfanti-tantardini-quantumdynamicsoftheeleyridealhydrogenformationreactionongraphiteattypicalinterstellarcloudconditions-2009\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Casolo,  S.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Bonfanti,  M.;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 113(52).  2009.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp9040265\"\n     onclick=\"log_download('casolo-martinazzo-bonfanti-tantardini-quantumdynamicsoftheeleyridealhydrogenformationreactionongraphiteattypicalinterstellarcloudconditions-2009', 'http://doi.org/10.1021/jp9040265', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/casolo-martinazzo-bonfanti-tantardini-quantumdynamicsoftheeleyridealhydrogenformationreactionongraphiteattypicalinterstellarcloudconditions-2009\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('casolo-martinazzo-bonfanti-tantardini-quantumdynamicsoftheeleyridealhydrogenformationreactionongraphiteattypicalinterstellarcloudconditions-2009')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions},\n type = {article},\n year = {2009},\n volume = {113},\n id = {693d6c60-06d8-3f7d-be61-4e5552c00313},\n created = {2018-01-15T12:23:04.915Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.280Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Eley - Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gasphase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3 × smaller than those for physisorbed ones. In particular, we find that H  2  formation cross sections out of chemically bound species decrease steadily when the temperature drops below ∼1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model. © 2009 American Chemical Society.},\n bibtype = {article},\n author = {Casolo, S. and Martinazzo, R. and Bonfanti, M. and Tantardini, G.F.},\n doi = {10.1021/jp9040265},\n journal = {Journal of Physical Chemistry A},\n number = {52}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Eley - Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gasphase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3 × smaller than those for physisorbed ones. In particular, we find that H  2  formation cross sections out of chemically bound species decrease steadily when the temperature drops below ∼1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model. © 2009 American Chemical Society.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2008\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2008')\"\n      onkeypress=\"toggleGroup('group_2008')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2008</span>\n      <span class=\"bibbase_group_count\">\n        \n        (1)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"pino-martinazzo-tantardini-quasiclassicaltrajectorystudyoftheadiabaticreactionsoccurringonthetwolowestlyingelectronicstatesofthelihinf2infsupsupsystem-2008\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH<inf>2</inf><sup>+</sup>system.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pino,  I.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Chemistry Chemical Physics</i>, 10(36).  2008.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1039/b805750h\"\n     onclick=\"log_download('pino-martinazzo-tantardini-quasiclassicaltrajectorystudyoftheadiabaticreactionsoccurringonthetwolowestlyingelectronicstatesofthelihinf2infsupsupsystem-2008', 'http://doi.org/10.1039/b805750h', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pino-martinazzo-tantardini-quasiclassicaltrajectorystudyoftheadiabaticreactionsoccurringonthetwolowestlyingelectronicstatesofthelihinf2infsupsupsystem-2008\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('pino-martinazzo-tantardini-quasiclassicaltrajectorystudyoftheadiabaticreactionsoccurringonthetwolowestlyingelectronicstatesofthelihinf2infsupsupsystem-2008')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH&lt;inf&gt;2&lt;/inf&gt;&lt;sup&gt;+&lt;/sup&gt;system},\n type = {article},\n year = {2008},\n volume = {10},\n id = {6afdaf0d-8f4a-32e0-b286-8d9be40a40fd},\n created = {2018-01-15T12:23:06.405Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:43.046Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH 2 + system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H 2 and H 2 + formation occurring through LiH + + H and LiH + H + collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH + dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H 2 + → LiH + H + reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. © the Owner Societies.},\n bibtype = {article},\n author = {Pino, I. and Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1039/b805750h},\n journal = {Physical Chemistry Chemical Physics},\n number = {36}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH 2 + system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H 2 and H 2 + formation occurring through LiH + + H and LiH + H + collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH + dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H 2 + → LiH + H + reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. © the Owner Societies.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2007\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2007')\"\n      onkeypress=\"toggleGroup('group_2007')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2007</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bonfanti-martinazzo-tantardini-ponti-physisorptionanddiffusionofhydrogenatomsongraphitefromcorrelatedcalculationsonthehcoronenemodelsystem-2007\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bonfanti,  M.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Tantardini,  G.;  and Ponti,  A.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry C</i>, 111(16).  2007.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp070616b\"\n     onclick=\"log_download('bonfanti-martinazzo-tantardini-ponti-physisorptionanddiffusionofhydrogenatomsongraphitefromcorrelatedcalculationsonthehcoronenemodelsystem-2007', 'http://doi.org/10.1021/jp070616b', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bonfanti-martinazzo-tantardini-ponti-physisorptionanddiffusionofhydrogenatomsongraphitefromcorrelatedcalculationsonthehcoronenemodelsystem-2007\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bonfanti-martinazzo-tantardini-ponti-physisorptionanddiffusionofhydrogenatomsongraphitefromcorrelatedcalculationsonthehcoronenemodelsystem-2007')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system},\n type = {article},\n year = {2007},\n volume = {111},\n id = {8fe8a7e7-819f-3469-9c4c-24e2b5f98406},\n created = {2018-01-15T12:23:07.305Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.828Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ± 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T = 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains. © 2007 American Chemical Society.},\n bibtype = {article},\n author = {Bonfanti, M. and Martinazzo, R. and Tantardini, G.F. and Ponti, A.},\n doi = {10.1021/jp070616b},\n journal = {Journal of Physical Chemistry C},\n number = {16}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ± 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T = 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains. © 2007 American Chemical Society.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"lanzani-martinazzo-materzanini-pino-tantardini-chemistryatsurfacesfromabinitiostructurestoquantumdynamics-2007\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Chemistry at surfaces: From ab initio structures to quantum dynamics.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Lanzani,  G.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Materzanini,  G.; Pino,  I.;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Theoretical Chemistry Accounts</i>, 117(5-6).  2007.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1007/s00214-006-0201-6\"\n     onclick=\"log_download('lanzani-martinazzo-materzanini-pino-tantardini-chemistryatsurfacesfromabinitiostructurestoquantumdynamics-2007', 'http://doi.org/10.1007/s00214-006-0201-6', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/lanzani-martinazzo-materzanini-pino-tantardini-chemistryatsurfacesfromabinitiostructurestoquantumdynamics-2007\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('lanzani-martinazzo-materzanini-pino-tantardini-chemistryatsurfacesfromabinitiostructurestoquantumdynamics-2007')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Chemistry at surfaces: From ab initio structures to quantum dynamics},\n type = {article},\n year = {2007},\n keywords = {Adsorption and reaction at surfaces,Dynamical simulations,Dynamics at surfaces,Molecule surface interactions,Supercell DFT calculations},\n volume = {117},\n id = {d2435e81-02bb-35ff-954e-6bd752a63e3d},\n created = {2018-01-15T12:23:09.542Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:43.048Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chemistry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed. © Springer-Verlag 2007.},\n bibtype = {article},\n author = {Lanzani, G. and Martinazzo, R. and Materzanini, G. and Pino, I. and Tantardini, G.F.},\n doi = {10.1007/s00214-006-0201-6},\n journal = {Theoretical Chemistry Accounts},\n number = {5-6}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chemistry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed. © Springer-Verlag 2007.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2006\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2006')\"\n      onkeypress=\"toggleGroup('group_2006')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2006</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceihchemisorbedcase-2006\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 124(12).  2006.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.2177654\"\n     onclick=\"log_download('martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceihchemisorbedcase-2006', 'http://doi.org/10.1063/1.2177654', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceihchemisorbedcase-2006\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceihchemisorbedcase-2006')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case},\n type = {article},\n year = {2006},\n volume = {124},\n id = {d708c9af-2ee0-3557-98f9-b1715a176e1c},\n created = {2018-01-15T12:23:02.576Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.426Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a &quot;product&quot; and a &quot;reagent&quot; set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 Å2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen. © 2006 American Institute of Physics.},\n bibtype = {article},\n author = {Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1063/1.2177654},\n journal = {Journal of Chemical Physics},\n number = {12}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a \"product\" and a \"reagent\" set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 Å2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen. © 2006 American Institute of Physics.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceiihphysisorbedcase-2006\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 124(12).  2006.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.2177655\"\n     onclick=\"log_download('martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceiihphysisorbedcase-2006', 'http://doi.org/10.1063/1.2177655', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceiihphysisorbedcase-2006\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-tantardini-quantumstudyofeleyridealreactionandcollisioninduceddesorptionofhydrogenatomsonagraphitesurfaceiihphysisorbedcase-2006')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case},\n type = {article},\n year = {2006},\n volume = {124},\n id = {113e4823-650b-3f85-8387-5144c8aac216},\n created = {2018-01-15T12:23:02.708Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.849Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 Å2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 Å2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite. © 2006 American Institute of Physics.},\n bibtype = {article},\n author = {Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1063/1.2177655},\n journal = {Journal of Chemical Physics},\n number = {12}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 Å2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 Å2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite. © 2006 American Institute of Physics.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-nest-saalfrank-tantardini-alocalcoherentstateapproximationtosystembathquantumdynamics-2006\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  A local coherent-state approximation to system-bath quantum dynamics.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Nest,  M.; Saalfrank,  P.;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 125(19).  2006.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.2362821\"\n     onclick=\"log_download('martinazzo-nest-saalfrank-tantardini-alocalcoherentstateapproximationtosystembathquantumdynamics-2006', 'http://doi.org/10.1063/1.2362821', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-nest-saalfrank-tantardini-alocalcoherentstateapproximationtosystembathquantumdynamics-2006\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-nest-saalfrank-tantardini-alocalcoherentstateapproximationtosystembathquantumdynamics-2006')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {A local coherent-state approximation to system-bath quantum dynamics},\n type = {article},\n year = {2006},\n volume = {125},\n id = {bf04394e-d4f4-331e-b3ea-1a8bbe934ed4},\n created = {2018-01-15T12:23:03.910Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:40.985Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrödinger- Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. © 2006 American Institute of Physics.},\n bibtype = {article},\n author = {Martinazzo, R. and Nest, M. and Saalfrank, P. and Tantardini, G.F.},\n doi = {10.1063/1.2362821},\n journal = {Journal of Chemical Physics},\n number = {19}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrödinger- Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. © 2006 American Institute of Physics.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2005\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2005')\"\n      onkeypress=\"toggleGroup('group_2005')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2005</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"martinazzo-tantardini-testingwavepacketdynamicsincomputingradiativeassociationcrosssections-2005\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Testing wave packet dynamics in computing radiative association cross sections.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 122(9).  2005.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1857476\"\n     onclick=\"log_download('martinazzo-tantardini-testingwavepacketdynamicsincomputingradiativeassociationcrosssections-2005', 'http://doi.org/10.1063/1.1857476', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-tantardini-testingwavepacketdynamicsincomputingradiativeassociationcrosssections-2005\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-tantardini-testingwavepacketdynamicsincomputingradiativeassociationcrosssections-2005')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Testing wave packet dynamics in computing radiative association cross sections},\n type = {article},\n year = {2005},\n volume = {122},\n id = {f10eb4be-bbf6-3647-b77b-48931188b0ad},\n created = {2018-01-15T12:23:02.786Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.354Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li( 2 S)+H + →LiH + (X 2 Σ + )+γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10 -4 -5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.},\n bibtype = {article},\n author = {Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1063/1.1857476},\n journal = {Journal of Chemical Physics},\n number = {9}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li( 2 S)+H + →LiH + (X 2 Σ + )+γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10 -4 -5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-tantardini-quantumeffectsinanexoergicbarrierlessreactionathighcollisionenergies-2005\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Quantum effects in an exoergic, barrierless reaction at high collision energies.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 109(42).  2005.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp053820c\"\n     onclick=\"log_download('martinazzo-tantardini-quantumeffectsinanexoergicbarrierlessreactionathighcollisionenergies-2005', 'http://doi.org/10.1021/jp053820c', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-tantardini-quantumeffectsinanexoergicbarrierlessreactionathighcollisionenergies-2005\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-tantardini-quantumeffectsinanexoergicbarrierlessreactionathighcollisionenergies-2005')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Quantum effects in an exoergic, barrierless reaction at high collision energies},\n type = {article},\n year = {2005},\n volume = {109},\n id = {d9bb5ed1-89e3-3989-9734-d9615dd41a16},\n created = {2018-01-15T12:23:02.868Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.766Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen. © 2005 American Chemical Society.},\n bibtype = {article},\n author = {Martinazzo, R. and Tantardini, G.F.},\n doi = {10.1021/jp053820c},\n journal = {Journal of Physical Chemistry A},\n number = {42}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen. © 2005 American Chemical Society.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2004\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2004')\"\n      onkeypress=\"toggleGroup('group_2004')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2004</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"martinazzo-assoni-marinoni-tantardini-hotatomversuseleyridealdynamicsinhydrogenrecombinationonni100ithesingleadsorbatecase-2004\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Assoni,  S.; Marinoni,  G.;  and Tantardini,  G.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 120(18).  2004.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1695316\"\n     onclick=\"log_download('martinazzo-assoni-marinoni-tantardini-hotatomversuseleyridealdynamicsinhydrogenrecombinationonni100ithesingleadsorbatecase-2004', 'http://doi.org/10.1063/1.1695316', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-assoni-marinoni-tantardini-hotatomversuseleyridealdynamicsinhydrogenrecombinationonni100ithesingleadsorbatecase-2004\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-assoni-marinoni-tantardini-hotatomversuseleyridealdynamicsinhydrogenrecombinationonni100ithesingleadsorbatecase-2004')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case},\n type = {article},\n year = {2004},\n volume = {120},\n id = {9f95c7c5-3ec3-3736-8e64-66aef7b88926},\n created = {2018-01-15T12:23:03.681Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.786Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The scattering of a projectile hydrogen atom off a target hydrogen atom adsorbed on the Ni(100) surface was studied. Both the rigid and the moving surface cases were considered and the results were compared over a wide range of collision energies and for different aiming cells. Particular attention was paid to the process of energy transfer while studying the collision system in the presence of an explicit thermal bath. The problems associated with the use of PBCs were approximately solved by breaking the dynamics into two steps.},\n bibtype = {article},\n author = {Martinazzo, R. and Assoni, S. and Marinoni, G. and Tantardini, G.F.},\n doi = {10.1063/1.1695316},\n journal = {Journal of Chemical Physics},\n number = {18}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The scattering of a projectile hydrogen atom off a target hydrogen atom adsorbed on the Ni(100) surface was studied. Both the rigid and the moving surface cases were considered and the results were compared over a wide range of collision energies and for different aiming cells. Particular attention was paid to the process of energy transfer while studying the collision system in the presence of an explicit thermal bath. The problems associated with the use of PBCs were approximately solved by breaking the dynamics into two steps.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"calderoni-cargnoni-martinazzo-raimondi-potentialenergysurfaceboundstatesandrotationalinelasticcrosssectionsofthehechinf4infsystematheoreticalinvestigation-2004\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH<inf>4</inf>system: A theoretical Investigation.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Calderoni,  G.; Cargnoni,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 121(17).  2004.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1791111\"\n     onclick=\"log_download('calderoni-cargnoni-martinazzo-raimondi-potentialenergysurfaceboundstatesandrotationalinelasticcrosssectionsofthehechinf4infsystematheoreticalinvestigation-2004', 'http://doi.org/10.1063/1.1791111', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/calderoni-cargnoni-martinazzo-raimondi-potentialenergysurfaceboundstatesandrotationalinelasticcrosssectionsofthehechinf4infsystematheoreticalinvestigation-2004\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('calderoni-cargnoni-martinazzo-raimondi-potentialenergysurfaceboundstatesandrotationalinelasticcrosssectionsofthehechinf4infsystematheoreticalinvestigation-2004')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH&lt;inf&gt;4&lt;/inf&gt;system: A theoretical Investigation},\n type = {article},\n year = {2004},\n volume = {121},\n id = {97c404a0-c43f-368d-bbfd-a88515eb7de4},\n created = {2018-01-15T12:23:05.260Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.843Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {We determined two potential energy surfaces (PES) for the He-CH 4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. © 2004 American Institute of Physics.},\n bibtype = {article},\n author = {Calderoni, G. and Cargnoni, F. and Martinazzo, R. and Raimondi, M.},\n doi = {10.1063/1.1791111},\n journal = {Journal of Chemical Physics},\n number = {17}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We determined two potential energy surfaces (PES) for the He-CH 4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. © 2004 American Institute of Physics.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2003\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2003')\"\n      onkeypress=\"toggleGroup('group_2003')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2003</span>\n      <span class=\"bibbase_group_count\">\n        \n        (4)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-thegasphaselithiumchemistryintheearlyuniverseelementaryprocessesinteractionforcesandquantumdynamics-2003\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Physics Reports</i>, 384(3).  2003.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1016/S0370-1573(03)00243-6\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-thegasphaselithiumchemistryintheearlyuniverseelementaryprocessesinteractionforcesandquantumdynamics-2003', 'http://doi.org/10.1016/S0370-1573(03)00243-6', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-thegasphaselithiumchemistryintheearlyuniverseelementaryprocessesinteractionforcesandquantumdynamics-2003\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-thegasphaselithiumchemistryintheearlyuniverseelementaryprocessesinteractionforcesandquantumdynamics-2003')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics},\n type = {article},\n year = {2003},\n keywords = {Molecular chemistry,Quantum chemistry},\n volume = {384},\n id = {4ed848c3-8af1-33d6-badf-c120ba29184c},\n created = {2018-01-15T12:23:03.362Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.543Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {In this work we review the efforts made in the last 10 years to understand the neutral and ionic chemistry of LiH. The relevance of most of the studies on this subject is due to the possible importance of the LiH molecules and relative ions in the primordial universe chemistry. Although it is still not clear what could be the role of LiH in the early universe chemistry, since experimentally important data are indeed still missing and its relevance may be limited by the small abundance of Li molecular species that is thought to exist at the recombination era, it is already important from a fundamental point of view to gather the various results obtained up to now since, in our opinion, they are already able to shed light on a large portion of the gas-phase chemistry of LiH and of its positive ion. Most of the results that will be summarized here are theoretical and computational, intending to provide the present state of our knowledge on the relevant potential energy surfaces and dynamical processes which ensue from their features. © 2003 Elsevier B.V. All rights reserved.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},\n doi = {10.1016/S0370-1573(03)00243-6},\n journal = {Physics Reports},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  In this work we review the efforts made in the last 10 years to understand the neutral and ionic chemistry of LiH. The relevance of most of the studies on this subject is due to the possible importance of the LiH molecules and relative ions in the primordial universe chemistry. Although it is still not clear what could be the role of LiH in the early universe chemistry, since experimentally important data are indeed still missing and its relevance may be limited by the small abundance of Li molecular species that is thought to exist at the recombination era, it is already important from a fundamental point of view to gather the various results obtained up to now since, in our opinion, they are already able to shed light on a large portion of the gas-phase chemistry of LiH and of its positive ion. Most of the results that will be summarized here are theoretical and computational, intending to provide the present state of our knowledge on the relevant potential energy surfaces and dynamical processes which ensue from their features. © 2003 Elsevier B.V. All rights reserved.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-bodo-gianturco-amodifiedvariablephasealgorithmformultichannelscatteringwithlongrangepotentials-2003\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  A modified variable-phase algorithm for multichannel scattering with long-range potentials.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Bodo,  E.;  and Gianturco,  F.\n</span>\n\n  \n\n</span>\n\n  <i>Computer Physics Communications</i>, 151(2).  2003.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1016/S0010-4655(02)00737-3\"\n     onclick=\"log_download('martinazzo-bodo-gianturco-amodifiedvariablephasealgorithmformultichannelscatteringwithlongrangepotentials-2003', 'http://doi.org/10.1016/S0010-4655(02)00737-3', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-bodo-gianturco-amodifiedvariablephasealgorithmformultichannelscatteringwithlongrangepotentials-2003\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-bodo-gianturco-amodifiedvariablephasealgorithmformultichannelscatteringwithlongrangepotentials-2003')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {A modified variable-phase algorithm for multichannel scattering with long-range potentials},\n type = {article},\n year = {2003},\n volume = {151},\n id = {86da04e0-aea1-3eed-b46e-2309b091f548},\n created = {2018-01-15T12:23:04.103Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.668Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A new Variable-Phase (VP) algorithm for solving the close coupled equations of inelastic scattering in atom-molecule collisions driven by a strong long range potential is presented. The proposed method allows for a rigorous, gradual reduction of the number of closed channels during the outward propagation of the solution of the VP equations. In this way it allows a considerable saving of CPU time when dealing with strong, long-range potentials. A further saving of computational time is achieved by the use of a zero order effective potential in the reference problem which avoids the calculation of the computationally expensive Bessel functions. The K matrix version of the VP equations are solved with a standard Runge-Kutta integrator with adaptive step size. The low-energy, rotational excitation process in the LiH-H + system is used to test the resulting algorithm and we show that the present method once applied to long-range interactions, can be orders of magnitude faster than the widely used, adaptive-step size LogDerivative/Airy propagator while keeping the same level of accuracy. © 2002 Elsevier Science B.V. All rights reserved.},\n bibtype = {article},\n author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A.},\n doi = {10.1016/S0010-4655(02)00737-3},\n journal = {Computer Physics Communications},\n number = {2}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A new Variable-Phase (VP) algorithm for solving the close coupled equations of inelastic scattering in atom-molecule collisions driven by a strong long range potential is presented. The proposed method allows for a rigorous, gradual reduction of the number of closed channels during the outward propagation of the solution of the VP equations. In this way it allows a considerable saving of CPU time when dealing with strong, long-range potentials. A further saving of computational time is achieved by the use of a zero order effective potential in the reference problem which avoids the calculation of the computationally expensive Bessel functions. The K matrix version of the VP equations are solved with a standard Runge-Kutta integrator with adaptive step size. The low-energy, rotational excitation process in the LiH-H + system is used to test the resulting algorithm and we show that the present method once applied to long-range interactions, can be orders of magnitude faster than the widely used, adaptive-step size LogDerivative/Airy propagator while keeping the same level of accuracy. © 2002 Elsevier Science B.V. All rights reserved.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-tantardini-bodo-gianturco-accuratepotentialenergysurfacesforthestudyoflithiumhydrogenionicreactions-2003\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Tantardini,  G.; Bodo,  E.;  and Gianturco,  F.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 119(21).  2003.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1621852\"\n     onclick=\"log_download('martinazzo-tantardini-bodo-gianturco-accuratepotentialenergysurfacesforthestudyoflithiumhydrogenionicreactions-2003', 'http://doi.org/10.1063/1.1621852', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-tantardini-bodo-gianturco-accuratepotentialenergysurfacesforthestudyoflithiumhydrogenionicreactions-2003\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-tantardini-bodo-gianturco-accuratepotentialenergysurfacesforthestudyoflithiumhydrogenionicreactions-2003')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions},\n type = {article},\n year = {2003},\n volume = {119},\n id = {026629f9-35be-3aaf-9ca6-c588c5147867},\n created = {2018-01-15T12:23:04.395Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.360Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Accurate ab initio energy values for the LiH 2 + system was computed and fitted. Focus was on the two lowest lying electronic states which are found well separated in energy and therefore can be reated rather realistically as being adiabatical. As a result, the LiH/LiH + exoergic, depletion reactions were characterized in detail.},\n bibtype = {article},\n author = {Martinazzo, R. and Tantardini, G.F. and Bodo, E. and Gianturco, F.A.},\n doi = {10.1063/1.1621852},\n journal = {Journal of Chemical Physics},\n number = {21}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Accurate ab initio energy values for the LiH 2 + system was computed and fitted. Focus was on the two lowest lying electronic states which are found well separated in energy and therefore can be reated rather realistically as being adiabatical. As a result, the LiH/LiH + exoergic, depletion reactions were characterized in detail.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-bodo-gianturco-raimondi-threedimensionalreactivesurfacesforthelihinf2infsupsupsystemananalysisofaccurateabinitioresults-2003\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Three-dimensional reactive surfaces for the LiH<inf>2</inf><sup>+</sup>system: An analysis of accurate ab initio results.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Bodo,  E.; Gianturco,  F.;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Physics</i>, 287(3).  2003.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1016/S0301-0104(02)01021-2\"\n     onclick=\"log_download('martinazzo-bodo-gianturco-raimondi-threedimensionalreactivesurfacesforthelihinf2infsupsupsystemananalysisofaccurateabinitioresults-2003', 'http://doi.org/10.1016/S0301-0104(02)01021-2', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-bodo-gianturco-raimondi-threedimensionalreactivesurfacesforthelihinf2infsupsupsystemananalysisofaccurateabinitioresults-2003\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-bodo-gianturco-raimondi-threedimensionalreactivesurfacesforthelihinf2infsupsupsystemananalysisofaccurateabinitioresults-2003')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Three-dimensional reactive surfaces for the LiH&lt;inf&gt;2&lt;/inf&gt;&lt;sup&gt;+&lt;/sup&gt;system: An analysis of accurate ab initio results},\n type = {article},\n year = {2003},\n volume = {287},\n id = {68120832-2c30-3e85-beaa-107b8daefc60},\n created = {2018-01-15T12:23:08.318Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.595Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis. © 2002 Elsevier Science B.V. All rights reserved.},\n bibtype = {article},\n author = {Martinazzo, R. and Bodo, E. and Gianturco, F.A. and Raimondi, M.},\n doi = {10.1016/S0301-0104(02)01021-2},\n journal = {Chemical Physics},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis. © 2002 Elsevier Science B.V. All rights reserved.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2002\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2002')\"\n      onkeypress=\"toggleGroup('group_2002')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2002</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"satta-bodo-martinazzo-gianturco-photoexcitationoflihinf2infsupsupfromselectedinitialstatesatimedependentmodel-2002\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Photoexcitation of LiH<inf>2</inf><sup>+</sup>from selected initial states: A time-dependent model.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Satta,  M.; Bodo,  E.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Gianturco,  F.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 117(1).  2002.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1482695\"\n     onclick=\"log_download('satta-bodo-martinazzo-gianturco-photoexcitationoflihinf2infsupsupfromselectedinitialstatesatimedependentmodel-2002', 'http://doi.org/10.1063/1.1482695', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/satta-bodo-martinazzo-gianturco-photoexcitationoflihinf2infsupsupfromselectedinitialstatesatimedependentmodel-2002\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('satta-bodo-martinazzo-gianturco-photoexcitationoflihinf2infsupsupfromselectedinitialstatesatimedependentmodel-2002')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Photoexcitation of LiH&lt;inf&gt;2&lt;/inf&gt;&lt;sup&gt;+&lt;/sup&gt;from selected initial states: A time-dependent model},\n type = {article},\n year = {2002},\n volume = {117},\n id = {c66f5fe2-321a-3ff0-83a8-15d8699f564f},\n created = {2018-01-15T12:23:05.768Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.990Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A quantum time-dependent treatment was employed to model the photoexcitation of LiH 2 + . The study was carried out by monitoring the fragmentation probabilities, the final vibrational distributions of the molecular fragments, and the angular evolution of the wave functions of the complex on the excited electronic surface. The comparison between different initial conditions shed light on the microscopic mechanism of the energy redistribution, with reference to the angular coordinate providing efficient energy channeling during the evolution.},\n bibtype = {article},\n author = {Satta, M. and Bodo, E. and Martinazzo, R. and Gianturco, F.A.},\n doi = {10.1063/1.1482695},\n journal = {Journal of Chemical Physics},\n number = {1}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A quantum time-dependent treatment was employed to model the photoexcitation of LiH 2 + . The study was carried out by monitoring the fragmentation probabilities, the final vibrational distributions of the molecular fragments, and the angular evolution of the wave functions of the complex on the excited electronic surface. The comparison between different initial conditions shed light on the microscopic mechanism of the energy redistribution, with reference to the angular coordinate providing efficient energy channeling during the evolution.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sironi-raimondi-martinazzo-gianturco-cooper-recentdevelopmentsofthescvbmethod-2002\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Recent developments of the SCVB method.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Sironi,  M.; Raimondi,  M.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Gianturco,  F.;  and Cooper,  D.\n</span>\n\n  \n\n</span>\n\n  Volume 10  2002.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sironi-raimondi-martinazzo-gianturco-cooper-recentdevelopmentsofthescvbmethod-2002\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sironi-raimondi-martinazzo-gianturco-cooper-recentdevelopmentsofthescvbmethod-2002')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@book{\n title = {Recent developments of the SCVB method},\n type = {book},\n year = {2002},\n source = {Theoretical and Computational Chemistry},\n volume = {10},\n id = {2a8b0c5e-5065-3b44-bb72-3775d4a91035},\n created = {2018-01-15T12:23:09.778Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:40.818Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB) form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recent developments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.},\n bibtype = {book},\n author = {Sironi, M. and Raimondi, M. and Martinazzo, R. and Gianturco, F.A. and Cooper, D.L.}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB) form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recent developments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2001\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2001')\"\n      onkeypress=\"toggleGroup('group_2001')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2001</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-reactivebehaviorofthelihinf2infsupsupsystemiicollisioninduceddissociationandcollinearreactiondynamicsoflihsupsuphfromquantumtimedependentcalculations-2001\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system II. Collision-induced dissociation and collinear reaction dynamics of LiH<sup>+</sup>+H from quantum time dependent calculations.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.;  and <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 105(49).  2001.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp012344x\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-reactivebehaviorofthelihinf2infsupsupsystemiicollisioninduceddissociationandcollinearreactiondynamicsoflihsupsuphfromquantumtimedependentcalculations-2001', 'http://doi.org/10.1021/jp012344x', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-reactivebehaviorofthelihinf2infsupsupsystemiicollisioninduceddissociationandcollinearreactiondynamicsoflihsupsuphfromquantumtimedependentcalculations-2001\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-reactivebehaviorofthelihinf2infsupsupsystemiicollisioninduceddissociationandcollinearreactiondynamicsoflihsupsuphfromquantumtimedependentcalculations-2001')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Reactive behavior of the [LiH&lt;inf&gt;2&lt;/inf&gt;]&lt;sup&gt;+&lt;/sup&gt; system II. Collision-induced dissociation and collinear reaction dynamics of LiH&lt;sup&gt;+&lt;/sup&gt;+H from quantum time dependent calculations},\n type = {article},\n year = {2001},\n volume = {105},\n id = {e1d7837e-7000-34be-9835-e4b099a9ce6c},\n created = {2018-01-15T12:23:04.305Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.549Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH + +H system. The reaction LiH + +H → H 2 +Li +  is adiabatically confined to the ground electronic state of the LiH 2 +  system and is highly exoergic (∼4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH +  reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R.},\n doi = {10.1021/jp012344x},\n journal = {Journal of Physical Chemistry A},\n number = {49}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH + +H system. The reaction LiH + +H → H 2 +Li +  is adiabatically confined to the ground electronic state of the LiH 2 +  system and is highly exoergic (∼4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH +  reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-raimondi-reactivebehaviorofthelihinf2infsupsupsystemievaluationofthelowerlyingelectronicpotentialsforthecollineargeometries-2001\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Reactive behavior of the [LiH<inf>2</inf>]<sup>+</sup> system I. Evaluation of the lower-lying electronic potentials for the collinear geometries.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 105(49).  2001.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp0123435\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-raimondi-reactivebehaviorofthelihinf2infsupsupsystemievaluationofthelowerlyingelectronicpotentialsforthecollineargeometries-2001', 'http://doi.org/10.1021/jp0123435', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-raimondi-reactivebehaviorofthelihinf2infsupsupsystemievaluationofthelowerlyingelectronicpotentialsforthecollineargeometries-2001\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-raimondi-reactivebehaviorofthelihinf2infsupsupsystemievaluationofthelowerlyingelectronicpotentialsforthecollineargeometries-2001')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Reactive behavior of the [LiH&lt;inf&gt;2&lt;/inf&gt;]&lt;sup&gt;+&lt;/sup&gt; system I. Evaluation of the lower-lying electronic potentials for the collinear geometries},\n type = {article},\n year = {2001},\n volume = {105},\n id = {18570e99-9426-399c-89d6-c2ccbcb82944},\n created = {2018-01-15T12:23:04.822Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:43.252Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The reactive behavior of the [LiH 2 ] +  system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH + +H → Li + +H 2 , while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H +  → Li+H 2 + .},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\n doi = {10.1021/jp0123435},\n journal = {Journal of Physical Chemistry A},\n number = {49}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The reactive behavior of the [LiH 2 ] +  system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH + +H → Li + +H 2 , while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H +  → Li+H 2 + .\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-raimondi-possiblereactionpathsinthelih2chemistryacomputationalanalysisoftheinteractionforces-2001\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Possible reaction paths in the LiH2 + chemistry: A computational analysis of the interaction forces.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Chemical Physics</i>, 271(3).  2001.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1016/S0301-0104(01)00424-4\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-raimondi-possiblereactionpathsinthelih2chemistryacomputationalanalysisoftheinteractionforces-2001', 'http://doi.org/10.1016/S0301-0104(01)00424-4', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-raimondi-possiblereactionpathsinthelih2chemistryacomputationalanalysisoftheinteractionforces-2001\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-raimondi-possiblereactionpathsinthelih2chemistryacomputationalanalysisoftheinteractionforces-2001')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Possible reaction paths in the LiH2 + chemistry: A computational analysis of the interaction forces},\n type = {article},\n year = {2001},\n volume = {271},\n id = {a6846fe4-6eb7-3e00-868f-a83d53d83fb5},\n created = {2018-01-15T12:23:06.232Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.639Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH 2 + energetics is examined by looking at the various possible chemical channels producing LiH, LiH + , H 2 and H 2 + . An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes. © 2001 Elsevier Science B.V. All rights reserved.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\n doi = {10.1016/S0301-0104(01)00424-4},\n journal = {Chemical Physics},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH 2 + energetics is examined by looking at the various possible chemical channels producing LiH, LiH + , H 2 and H 2 + . An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes. © 2001 Elsevier Science B.V. All rights reserved.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-raimondi-computedorientationalanisotropyandvibrationalcouplingsforthelihhinteractionpotential-2001\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>European Physical Journal D</i>, 15(3).  2001.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1007/s100530170147\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-raimondi-computedorientationalanisotropyandvibrationalcouplingsforthelihhinteractionpotential-2001', 'http://doi.org/10.1007/s100530170147', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-raimondi-computedorientationalanisotropyandvibrationalcouplingsforthelihhinteractionpotential-2001\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-raimondi-computedorientationalanisotropyandvibrationalcouplingsforthelihhinteractionpotential-2001')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential},\n type = {article},\n year = {2001},\n volume = {15},\n id = {47be5a7a-e501-3e2a-94a5-ff405ef501e2},\n created = {2018-01-15T12:23:06.321Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.638Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Raimondi, M.},\n doi = {10.1007/s100530170147},\n journal = {European Physical Journal D},\n number = {3}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"martinazzo-famulari-raimondi-bodo-gianturco-amultireferencevalencebondapproachtoelectronicexcitedstates-2001\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  A multireference valence bond approach to electronic excited states.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Famulari,  A.; Raimondi,  M.; Bodo,  E.;  and Gianturco,  F.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 115(7).  2001.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1388043\"\n     onclick=\"log_download('martinazzo-famulari-raimondi-bodo-gianturco-amultireferencevalencebondapproachtoelectronicexcitedstates-2001', 'http://doi.org/10.1063/1.1388043', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/martinazzo-famulari-raimondi-bodo-gianturco-amultireferencevalencebondapproachtoelectronicexcitedstates-2001\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('martinazzo-famulari-raimondi-bodo-gianturco-amultireferencevalencebondapproachtoelectronicexcitedstates-2001')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {A multireference valence bond approach to electronic excited states},\n type = {article},\n year = {2001},\n volume = {115},\n id = {aaea929a-fe6f-3c5a-b8fe-29f187bdefc9},\n created = {2018-01-15T12:23:09.256Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:41.906Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {A multireference valence bond approach based on orthogonality conditions to ground state spin coupled (SC) orbitals was applied for the treatment of electronic excited states. Optimization of excited spin coupled wave functions was used to introduce correlation corrections in the excited state. The optimization was achieved using simple orthogonality constraints on the spin coupled orbitals.},\n bibtype = {article},\n author = {Martinazzo, R. and Famulari, A. and Raimondi, M. and Bodo, E. and Gianturco, F.A.},\n doi = {10.1063/1.1388043},\n journal = {Journal of Chemical Physics},\n number = {7}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  A multireference valence bond approach based on orthogonality conditions to ground state spin coupled (SC) orbitals was applied for the treatment of electronic excited states. Optimization of excited spin coupled wave functions was used to introduce correlation corrections in the excited state. The optimization was achieved using simple orthogonality constraints on the spin coupled orbitals.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2000\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2000')\"\n      onkeypress=\"toggleGroup('group_2000')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2000</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"specchio-famulari-martinazzo-raimondi-applicationsofavariationalcoupledelectronpairapproachtothecalculationofintermolecularinteractionintheframeworkofthevbtheorystudyofthevanderwaalscomplexhechinf4inf-2000\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: study of the van der Waals complex He-CH<inf>4</inf>.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Specchio,  R.; Famulari,  A.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 113(16).  2000.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1287274\"\n     onclick=\"log_download('specchio-famulari-martinazzo-raimondi-applicationsofavariationalcoupledelectronpairapproachtothecalculationofintermolecularinteractionintheframeworkofthevbtheorystudyofthevanderwaalscomplexhechinf4inf-2000', 'http://doi.org/10.1063/1.1287274', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/specchio-famulari-martinazzo-raimondi-applicationsofavariationalcoupledelectronpairapproachtothecalculationofintermolecularinteractionintheframeworkofthevbtheorystudyofthevanderwaalscomplexhechinf4inf-2000\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('specchio-famulari-martinazzo-raimondi-applicationsofavariationalcoupledelectronpairapproachtothecalculationofintermolecularinteractionintheframeworkofthevbtheorystudyofthevanderwaalscomplexhechinf4inf-2000')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: study of the van der Waals complex He-CH&lt;inf&gt;4&lt;/inf&gt;},\n type = {article},\n year = {2000},\n volume = {113},\n id = {6caa8aa8-1f5e-3b10-bb2e-a43e0e0530a1},\n created = {2018-01-15T12:23:06.603Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:40.975Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The potential surfaces of the He-CH 4 complex was studied by means of a general molecular orbital-valence bond (MO-VB) ab initio approach. Correlation contributions were determined using a very compact multistructure VB wave function. Further, a scheme for the intermediation generation of two virtual orbitals was devised.},\n bibtype = {article},\n author = {Specchio, R. and Famulari, A. and Martinazzo, R. and Raimondi, M.},\n doi = {10.1063/1.1287274},\n journal = {Journal of Chemical Physics},\n number = {16}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The potential surfaces of the He-CH 4 complex was studied by means of a general molecular orbital-valence bond (MO-VB) ab initio approach. Correlation contributions were determined using a very compact multistructure VB wave function. Further, a scheme for the intermediation generation of two virtual orbitals was devised.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-paesani-raimondi-testingvanderwaalsinteractionswithquantumdynamicsrepulsiveanisotropyandwelldepthinthelihhesystem-2000\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Paesani,  F.;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Chemical Physics</i>, 113(24).  2000.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1063/1.1311801\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-paesani-raimondi-testingvanderwaalsinteractionswithquantumdynamicsrepulsiveanisotropyandwelldepthinthelihhesystem-2000', 'http://doi.org/10.1063/1.1311801', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-paesani-raimondi-testingvanderwaalsinteractionswithquantumdynamicsrepulsiveanisotropyandwelldepthinthelihhesystem-2000\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-paesani-raimondi-testingvanderwaalsinteractionswithquantumdynamicsrepulsiveanisotropyandwelldepthinthelihhesystem-2000')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system},\n type = {article},\n year = {2000},\n volume = {113},\n id = {0da890a7-c898-311e-81e0-44fe4c7c7ebd},\n created = {2018-01-15T12:23:08.419Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.102Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The rigid rotor surface for the LiH-He interaction was studied numerically. The study showed that the well depth and anisotropy of the new surface differ from the valence bond calculations. The performance of potential energy surfaces to generate quantum observables is examined. The two surfaces show small differences in their short-range repulsive anisotropy. They show larger differences in their well depths. The different behavior of their wells in supporting van der Waals bound states was examined.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Paesani, F. and Raimondi, M.},\n doi = {10.1063/1.1311801},\n journal = {Journal of Chemical Physics},\n number = {24}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The rigid rotor surface for the LiH-He interaction was studied numerically. The study showed that the well depth and anisotropy of the new surface differ from the valence bond calculations. The performance of potential energy surfaces to generate quantum observables is examined. The two surfaces show small differences in their short-range repulsive anisotropy. They show larger differences in their well depths. The different behavior of their wells in supporting van der Waals bound states was examined.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"bodo-gianturco-martinazzo-forni-famulari-raimondi-spatialenergeticsofprotonatedlihlowerlyingpotentialenergysurfacesfromvalencebondcalculations-2000\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Spatial energetics of protonated LiH: Lower-lying potential energy surfaces from valence bond calculations.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Bodo,  E.; Gianturco,  F.; <a class=\"bibbase author link\" href=\"https://sites.unimi.it/cdtg/index.php\">Martinazzo,  R.</a>; Forni,  A.; Famulari,  A.;  and Raimondi,  M.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physical Chemistry A</i>, 104(51).  2000.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n  <a href=\"http://doi.org/10.1021/jp0022510\"\n     onclick=\"log_download('bodo-gianturco-martinazzo-forni-famulari-raimondi-spatialenergeticsofprotonatedlihlowerlyingpotentialenergysurfacesfromvalencebondcalculations-2000', 'http://doi.org/10.1021/jp0022510', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/bodo-gianturco-martinazzo-forni-famulari-raimondi-spatialenergeticsofprotonatedlihlowerlyingpotentialenergysurfacesfromvalencebondcalculations-2000\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('bodo-gianturco-martinazzo-forni-famulari-raimondi-spatialenergeticsofprotonatedlihlowerlyingpotentialenergysurfacesfromvalencebondcalculations-2000')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{\n title = {Spatial energetics of protonated LiH: Lower-lying potential energy surfaces from valence bond calculations},\n type = {article},\n year = {2000},\n volume = {104},\n id = {54eb0f2e-162f-3e82-90a1-2d97e097cc89},\n created = {2018-01-15T12:23:09.987Z},\n file_attached = {false},\n profile_id = {58fff4c0-32ca-3b78-a4d0-4edfe6bf3372},\n last_modified = {2022-06-07T13:55:42.178Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {true},\n hidden = {false},\n private_publication = {false},\n abstract = {The detailed features of the interaction forces within the LiH 2 + triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH + ) and H + /H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH 2 + ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H + into LiH + + H is unlikely to take place during bimolecular collisions in a low-density medium. © 2000 American Chemical Society.},\n bibtype = {article},\n author = {Bodo, E. and Gianturco, F.A. and Martinazzo, R. and Forni, A. and Famulari, A. and Raimondi, M.},\n doi = {10.1021/jp0022510},\n journal = {Journal of Physical Chemistry A},\n number = {51}\n}</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The detailed features of the interaction forces within the LiH 2 + triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH + ) and H + /H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH 2 + ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H + into LiH + + H is unlikely to take place during bimolecular collisions in a low-density medium. © 2000 American Chemical Society.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n\n\n\n  </div>\n\n\n  <!-- Modal -->\n\n  <!-- <iframe id=\"bibbase_network_frame\" -->\n  <!--         src=\"//bibbase.org/network/control\" -->\n  <!--         style=\"display: none;\"> -->\n  <!-- </iframe> -->\n\n</div>\n"}; document.write(bibbase_data.data);