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: {\"bib\":\"https://bibbase.org/zotero-mypublications/pranoyr\",\"jsonp\":\"1\",\"host\":\"bibbase.org\",\"ssl\":false},\n      data: [{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"Lean CNNs for Mapping Electron Charge Density Fields to Material Properties\",\"copyright\":\"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC-BY-NC-ND)\",\"issn\":\"2193-9772\",\"url\":\"https://doi.org/10.1007/s40192-024-00389-9\",\"doi\":\"10.1007/s40192-024-00389-9\",\"abstract\":\"This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (\\\\textless 81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost (i.e., surrogate) relationships between the electron charge density (ECD) fields and their associated effective properties. These lean CNNs are made possible by adding a pre-processing step (i.e., a feature engineering step) that involves the computation of the ECD fields' spatial correlations (specifically, 2-point spatial correlations). The viability and benefits of the proposed lean CNN framework are demonstrated by establishing robust structure–property relationships involving the prediction of effective material properties using the feature-engineered ECD fields as the only input. The framework is evaluated on a dataset of crystalline cubic systems consisting of 1410 molecular structures spanning 62 different elemental species and 3 space groups.\",\"language\":\"en\",\"urldate\":\"2025-01-27\",\"journal\":\"Integrating Materials and Manufacturing Innovation\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Ray\"],\"firstnames\":[\"Pranoy\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Choudhary\"],\"firstnames\":[\"Kamal\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kalidindi\"],\"firstnames\":[\"Surya\",\"R.\"],\"suffixes\":[]}],\"month\":\"January\",\"year\":\"2025\",\"bibtex\":\"@article{ray_lean_2025,\\n\\ttitle = {Lean {CNNs} for {Mapping} {Electron} {Charge} {Density} {Fields} to {Material} {Properties}},\\n\\tcopyright = {Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC-BY-NC-ND)},\\n\\tissn = {2193-9772},\\n\\turl = {https://doi.org/10.1007/s40192-024-00389-9},\\n\\tdoi = {10.1007/s40192-024-00389-9},\\n\\tabstract = {This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters ({\\\\textless} 81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost (i.e., surrogate) relationships between the electron charge density (ECD) fields and their associated effective properties. These lean CNNs are made possible by adding a pre-processing step (i.e., a feature engineering step) that involves the computation of the ECD fields' spatial correlations (specifically, 2-point spatial correlations). The viability and benefits of the proposed lean CNN framework are demonstrated by establishing robust structure–property relationships involving the prediction of effective material properties using the feature-engineered ECD fields as the only input. The framework is evaluated on a dataset of crystalline cubic systems consisting of 1410 molecular structures spanning 62 different elemental species and 3 space groups.},\\n\\tlanguage = {en},\\n\\turldate = {2025-01-27},\\n\\tjournal = {Integrating Materials and Manufacturing Innovation},\\n\\tauthor = {Ray, Pranoy and Choudhary, Kamal and Kalidindi, Surya R.},\\n\\tmonth = jan,\\n\\tyear = {2025},\\n}\\n\\n\\n\\n\\n\\n\\n\\n\",\"author_short\":[\"Ray, P.\",\"Choudhary, K.\",\"Kalidindi, S. R.\"],\"key\":\"ray_lean_2025\",\"id\":\"ray_lean_2025\",\"bibbaseid\":\"ray-choudhary-kalidindi-leancnnsformappingelectronchargedensityfieldstomaterialproperties-2025\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://doi.org/10.1007/s40192-024-00389-9\"},\"metadata\":{\"authorlinks\":{}},\"html\":\"\"},{\"bibtype\":\"misc\",\"type\":\"misc\",\"title\":\"Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization Approach\",\"copyright\":\"All rights reserved\",\"shorttitle\":\"Refining Coarse-Grained Molecular Topologies\",\"url\":\"http://arxiv.org/abs/2501.02707\",\"doi\":\"10.48550/arXiv.2501.02707\",\"abstract\":\"Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated with All-Atom (AA) MD simulations have led to the development of Coarse-Grained Molecular Dynamics (CGMD), providing a lower-dimensional compression of the AA structure into representative CG beads, offering reduced computational expense at the cost of predictive accuracy. Existing CGMD methods, such as CG-Martini (calibrated against experimental data), aim to generate an embedding of a topology that sufficiently generalizes across a range of structures. Detrimentally, in attempting to specify parameterization with applicability across molecular classes, it is unable to specialize to domain-specific applications, where sufficient accuracy and computational speed are critical. This work presents a novel approach to optimize derived results from CGMD simulations by refining the general-purpose Martini3 topologies for domain-specific applications using Bayesian Optimization methodologies. We have developed and validated a CG potential applicable to any degree of polymerization, representing a significant advancement in the field. Our optimized CG potential, based on the Martini3 framework, aims to achieve accuracy comparable to AAMD while maintaining the computational efficiency of CGMD. This approach bridges the gap between efficiency and accuracy in multiscale molecular simulations, potentially enabling more rapid and cost-effective molecular discovery across various scientific and technological domains.\",\"urldate\":\"2025-01-07\",\"publisher\":\"arXiv\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Ray\"],\"firstnames\":[\"Pranoy\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Generale\"],\"firstnames\":[\"Adam\",\"P.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Vankireddy\"],\"firstnames\":[\"Nikhith\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Asoma\"],\"firstnames\":[\"Yuichiro\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Nakauchi\"],\"firstnames\":[\"Masataka\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Lee\"],\"firstnames\":[\"Haein\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Yoshida\"],\"firstnames\":[\"Katsuhisa\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Okuno\"],\"firstnames\":[\"Yoshishige\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kalidindi\"],\"firstnames\":[\"Surya\",\"R.\"],\"suffixes\":[]}],\"month\":\"January\",\"year\":\"2025\",\"note\":\"arXiv:2501.02707 [physics]\",\"bibtex\":\"@misc{ray_refining_2025,\\n\\ttitle = {Refining {Coarse}-{Grained} {Molecular} {Topologies}: {A} {Bayesian} {Optimization} {Approach}},\\n\\tcopyright = {All rights reserved},\\n\\tshorttitle = {Refining {Coarse}-{Grained} {Molecular} {Topologies}},\\n\\turl = {http://arxiv.org/abs/2501.02707},\\n\\tdoi = {10.48550/arXiv.2501.02707},\\n\\tabstract = {Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated with All-Atom (AA) MD simulations have led to the development of Coarse-Grained Molecular Dynamics (CGMD), providing a lower-dimensional compression of the AA structure into representative CG beads, offering reduced computational expense at the cost of predictive accuracy. Existing CGMD methods, such as CG-Martini (calibrated against experimental data), aim to generate an embedding of a topology that sufficiently generalizes across a range of structures. Detrimentally, in attempting to specify parameterization with applicability across molecular classes, it is unable to specialize to domain-specific applications, where sufficient accuracy and computational speed are critical. This work presents a novel approach to optimize derived results from CGMD simulations by refining the general-purpose Martini3 topologies for domain-specific applications using Bayesian Optimization methodologies. We have developed and validated a CG potential applicable to any degree of polymerization, representing a significant advancement in the field. Our optimized CG potential, based on the Martini3 framework, aims to achieve accuracy comparable to AAMD while maintaining the computational efficiency of CGMD. This approach bridges the gap between efficiency and accuracy in multiscale molecular simulations, potentially enabling more rapid and cost-effective molecular discovery across various scientific and technological domains.},\\n\\turldate = {2025-01-07},\\n\\tpublisher = {arXiv},\\n\\tauthor = {Ray, Pranoy and Generale, Adam P. and Vankireddy, Nikhith and Asoma, Yuichiro and Nakauchi, Masataka and Lee, Haein and Yoshida, Katsuhisa and Okuno, Yoshishige and Kalidindi, Surya R.},\\n\\tmonth = jan,\\n\\tyear = {2025},\\n\\tnote = {arXiv:2501.02707 [physics]},\\n}\\n\\n\\n\\n\",\"author_short\":[\"Ray, P.\",\"Generale, A. P.\",\"Vankireddy, N.\",\"Asoma, Y.\",\"Nakauchi, M.\",\"Lee, H.\",\"Yoshida, K.\",\"Okuno, Y.\",\"Kalidindi, S. R.\"],\"key\":\"ray_refining_2025\",\"id\":\"ray_refining_2025\",\"bibbaseid\":\"ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://arxiv.org/abs/2501.02707\"},\"metadata\":{\"authorlinks\":{}},\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"Designing a green hydrogen power grid for domestic use\",\"copyright\":\"All rights reserved\",\"url\":\"https://rgdoi.net/10.13140/RG.2.2.35338.95686\",\"doi\":\"10.13140/RG.2.2.35338.95686\",\"language\":\"en\",\"urldate\":\"2025-01-05\",\"author\":[{\"firstnames\":[],\"propositions\":[],\"lastnames\":[\"Pranoy Ray\"],\"suffixes\":[]},{\"firstnames\":[],\"propositions\":[],\"lastnames\":[\"Yumin Huang\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ishiyama\"],\"firstnames\":[\"Takuto\"],\"suffixes\":[]}],\"year\":\"2022\",\"note\":\"Publisher: Unpublished\",\"bibtex\":\"@article{pranoy_ray_designing_2022,\\n\\ttitle = {Designing a green hydrogen power grid for domestic use},\\n\\tcopyright = {All rights reserved},\\n\\turl = {https://rgdoi.net/10.13140/RG.2.2.35338.95686},\\n\\tdoi = {10.13140/RG.2.2.35338.95686},\\n\\tlanguage = {en},\\n\\turldate = {2025-01-05},\\n\\tauthor = {{Pranoy Ray} and {Yumin Huang} and Ishiyama, Takuto},\\n\\tyear = {2022},\\n\\tnote = {Publisher: Unpublished},\\n}\\n\\n\\n\\n\",\"author_short\":[\"Pranoy Ray\",\"Yumin Huang\",\"Ishiyama, T.\"],\"key\":\"pranoy_ray_designing_2022\",\"id\":\"pranoy_ray_designing_2022\",\"bibbaseid\":\"pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://rgdoi.net/10.13140/RG.2.2.35338.95686\"},\"metadata\":{\"authorlinks\":{}},\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"Zr doped C $_{\\\\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from DFT simulations\",\"volume\":\"57\",\"copyright\":\"All rights reserved\",\"issn\":\"0022-3727, 1361-6463\",\"shorttitle\":\"Zr doped C $_{\\\\textrm{24}}$ fullerene as efficient hydrogen storage material\",\"url\":\"https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1\",\"doi\":\"10.1088/1361-6463/ad75a1\",\"abstract\":\"Abstract In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C 24 fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C 24 fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C 24 fullerene can adsorb a maximum of 7H 2 molecules with an average adsorption energy of −0.51 eV/H 2 , leading to a gravimetric density of 7.9 wt%, which is higher than the prescribed target of 6.5 wt% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C 24 fullerene, which is the primary cause of the binding of Zr with C 24 fullerene. H 2 molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled s orbitals of hydrogen to the vacant 4 d orbital of Zr and subsequent back charge donation to unfilled s * orbital of hydrogen from the filled 4 d orbital of Zr. The structural stability of the Zr + C 24 system at a high temperature of 500 K is verified using ab-initio molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C 24 fullerene and ensures the system’s practical feasibility as a high-capacity H 2 adsorbing system. Therefore, our computational studies confirm that Zr decorated C 24 fullerene is stable and can be regarded as a potential candidate for H 2 storage systems with optimum adsorption energy range.\",\"number\":\"49\",\"urldate\":\"2024-10-10\",\"journal\":\"Journal of Physics D: Applied Physics\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Kundu\"],\"firstnames\":[\"Ajit\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Jaiswal\"],\"firstnames\":[\"Ankita\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ray\"],\"firstnames\":[\"Pranoy\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sahu\"],\"firstnames\":[\"Sridhar\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Chakraborty\"],\"firstnames\":[\"Brahmananda\"],\"suffixes\":[]}],\"month\":\"December\",\"year\":\"2024\",\"pages\":\"495502\",\"bibtex\":\"@article{kundu_zr_2024,\\n\\ttitle = {Zr doped {C} $_{\\\\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from {DFT} simulations},\\n\\tvolume = {57},\\n\\tcopyright = {All rights reserved},\\n\\tissn = {0022-3727, 1361-6463},\\n\\tshorttitle = {Zr doped {C} $_{\\\\textrm{24}}$ fullerene as efficient hydrogen storage material},\\n\\turl = {https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1},\\n\\tdoi = {10.1088/1361-6463/ad75a1},\\n\\tabstract = {Abstract\\n            \\n              In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C\\n              24\\n              fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C\\n              24\\n              fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C\\n              24\\n              fullerene can adsorb a maximum of 7H\\n              2\\n              molecules with an average adsorption energy of −0.51 eV/H\\n              2\\n              , leading to a gravimetric density of 7.9 wt\\\\%, which is higher than the prescribed target of 6.5 wt\\\\% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C\\n              24\\n              fullerene, which is the primary cause of the binding of Zr with C\\n              24\\n              fullerene. H\\n              2\\n              molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled\\n              s\\n              orbitals of hydrogen to the vacant 4\\n              d\\n              orbital of Zr and subsequent back charge donation to unfilled\\n              s\\n              * orbital of hydrogen from the filled 4\\n              d\\n              orbital of Zr. The structural stability of the Zr + C\\n              24\\n              system at a high temperature of 500 K is verified using\\n              ab-initio\\n              molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C\\n              24\\n              fullerene and ensures the system’s practical feasibility as a high-capacity H\\n              2\\n              adsorbing system. Therefore, our computational studies confirm that Zr decorated C\\n              24\\n              fullerene is stable and can be regarded as a potential candidate for H\\n              2\\n              storage systems with optimum adsorption energy range.},\\n\\tnumber = {49},\\n\\turldate = {2024-10-10},\\n\\tjournal = {Journal of Physics D: Applied Physics},\\n\\tauthor = {Kundu, Ajit and Jaiswal, Ankita and Ray, Pranoy and Sahu, Sridhar and Chakraborty, Brahmananda},\\n\\tmonth = dec,\\n\\tyear = {2024},\\n\\tpages = {495502},\\n}\\n\\n\\n\\n\",\"author_short\":[\"Kundu, A.\",\"Jaiswal, A.\",\"Ray, P.\",\"Sahu, S.\",\"Chakraborty, B.\"],\"key\":\"kundu_zr_2024\",\"id\":\"kundu_zr_2024\",\"bibbaseid\":\"kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1\"},\"metadata\":{\"authorlinks\":{}},\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"Ti-decorated C30 as a High-capacity Hydrogen Storage Material: Insights from Density Functional Theory\",\"copyright\":\"All rights reserved\",\"issn\":\"2398-4902\",\"shorttitle\":\"Ti-decorated C30 as a High-capacity Hydrogen Storage Material\",\"url\":\"https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b\",\"doi\":\"10.1039/D3SE00845B\",\"abstract\":\"Employing Density Functional theory, we explore the hydrogen storage proficiency of titanium-decorated fullerene C30, an allotrope of carbon that comprises pentagonal and hexagonal rings. Titanium is bonded strongly on hexagonal ring of C30 with a binding energy of -3.48eV due to charge transfer from Ti 3d orbital to C 2p orbital of C30. A single C30 could hold 4 Ti atoms, where each Ti atom can hold 5 molecules of H2 reversibly, with an average adsorption energy of -0.50eV and average desorption temperature of 368 K leading to a storage capacity of 6.76wt%, higher than the targets set by US D.o.E. As per Bader charge portioning, 1.52e charge gets transferred from Ti to C30 which is responsible for strong bonding of Ti. The interplay between Ti and hydrogen is explained through Kuba’s interaction which is defined as a charge donation from σ orbitals of hydrogen to the vacant 3d orbital of Ti and a succeeding back transfer of charges from the filled 3d orbital of Ti to the σ* orbital of hydrogen. The structural integrity of the system remained intact at room temperature as verified through ab initio Molecular Dynamics simulations and the presence of the metal diffusion barrier of -2.75eV can prevent metal-metal clustering. The aforementioned features of the material infer that Ti-decorated C30 is a stable, practically viable, 100% recyclable, and efficient hydrogen storage system.\",\"language\":\"en\",\"urldate\":\"2023-09-14\",\"journal\":\"Sustainable Energy & Fuels\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Nair\"],\"firstnames\":[\"Heera\",\"T.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kundu\"],\"firstnames\":[\"Ajit\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ray\"],\"firstnames\":[\"Pranoy\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Jha\"],\"firstnames\":[\"Prafulla\",\"K.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Chakraborty\"],\"firstnames\":[\"Brahmananda\"],\"suffixes\":[]}],\"month\":\"September\",\"year\":\"2023\",\"note\":\"Publisher: The Royal Society of Chemistry\",\"url_paper\":\"https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view\",\"bibtex\":\"@article{nair_ti-decorated_2023,\\n\\ttitle = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}: {Insights} from {Density} {Functional} {Theory}},\\n\\tcopyright = {All rights reserved},\\n\\tissn = {2398-4902},\\n\\tshorttitle = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}},\\n\\turl = {https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b},\\n\\tdoi = {10.1039/D3SE00845B},\\n\\tabstract = {Employing Density Functional theory, we explore the hydrogen storage proficiency of titanium-decorated fullerene C30, an allotrope of carbon that comprises pentagonal and hexagonal rings. Titanium is bonded strongly on hexagonal ring of C30 with a binding energy of -3.48eV due to charge transfer from Ti 3d orbital to C 2p orbital of C30. A single C30 could hold 4 Ti atoms, where each Ti atom can hold 5 molecules of H2 reversibly, with an average adsorption energy of -0.50eV and average desorption temperature of 368 K leading to a storage capacity of 6.76wt\\\\%, higher than the targets set by US D.o.E. As per Bader charge portioning, 1.52e charge gets transferred from Ti to C30 which is responsible for strong bonding of Ti. The interplay between Ti and hydrogen is explained through Kuba’s interaction which is defined as a charge donation from σ orbitals of hydrogen to the vacant 3d orbital of Ti and a succeeding back transfer of charges from the filled 3d orbital of Ti to the σ* orbital of hydrogen. The structural integrity of the system remained intact at room temperature as verified through ab initio Molecular Dynamics simulations and the presence of the metal diffusion barrier of -2.75eV can prevent metal-metal clustering. The aforementioned features of the material infer that Ti-decorated C30 is a stable, practically viable, 100\\\\% recyclable, and efficient hydrogen storage system.},\\n\\tlanguage = {en},\\n\\turldate = {2023-09-14},\\n\\tjournal = {Sustainable Energy \\\\& Fuels},\\n\\tauthor = {Nair, Heera T. and Kundu, Ajit and Ray, Pranoy and Jha, Prafulla K. and Chakraborty, Brahmananda},\\n\\tmonth = sep,\\n\\tyear = {2023},\\n\\tnote = {Publisher: The Royal Society of Chemistry},\\n\\turl_paper={https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Nair, H. T.\",\"Kundu, A.\",\"Ray, P.\",\"Jha, P. K.\",\"Chakraborty, B.\"],\"key\":\"nair_ti-decorated_2023\",\"id\":\"nair_ti-decorated_2023\",\"bibbaseid\":\"nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b\",\" paper\":\"https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view\"},\"metadata\":{\"authorlinks\":{}},\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations\",\"volume\":\"46\",\"copyright\":\"All rights reserved\",\"issn\":\"0360-3199\",\"shorttitle\":\"High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene\",\"url\":\"https://www.sciencedirect.com/science/article/pii/S0360319920340106\",\"doi\":\"10.1016/j.ijhydene.2020.10.161\",\"abstract\":\"Using the state-of-the art Density Functional Theory simulations, here we report the hydrogen storage capability in titanium decorated Ѱ- Graphene, an advanced 2D allotrope of carbon which is made of hexagonal, pentagonal and heptagonal ring of carbon and metallic in nature. Titanium is strongly bonded on the surface of Ѱ- Graphene and each Ti can bind maximum of 9H2 having average adsorption energy of −0.30 eV and average desorption temperature of 387 K yielding gravimetric H2 uptake of 13.14 wt%, much higher than the prescribed limit of 6.5 wt % by DoE's. The interaction of Ti on Ѱ- Graphene have been presented by electronic density of states analysis, charge transfer and plot for spatial distribution of charge. There is orbital interaction between Ti 3d and C 2p of Ѱ- Graphene involving transfer of charge whereas bonding of hydrogen molecules is through Kubas type of interactions involving charge donation from σ orbitals of hydrogen molecules to the vacant 3d orbital of Ti and the subsequent back donation to σ∗ orbital of hydrogen from filled 3d orbital of Ti. The structural stability of the system at temperatures corresponding to the highest temperature at which H2 desorbs was verified using ab-initio Molecular Dynamics calculations and presence of sufficient energy barrier for diffusion which prevents clustering between metal atoms assures the practical viability of the system as high capacity H2 adsorbing material. Overall, found that Ti doped Ψ-Graphene is stable, 100% recyclable and has high hydrogen storage capacity with suitable desorption temperature. As a result of our findings, we are confident that Ti doped Ψ-Graphene may be used as a potential hydrogen adsorbing material in the upcoming clean, green, hydrogen economy.\",\"language\":\"en\",\"number\":\"5\",\"urldate\":\"2023-07-10\",\"journal\":\"International Journal of Hydrogen Energy\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Chakraborty\"],\"firstnames\":[\"Brahamananda\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ray\"],\"firstnames\":[\"Pranoy\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Garg\"],\"firstnames\":[\"Nandini\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Banerjee\"],\"firstnames\":[\"Srikumar\"],\"suffixes\":[]}],\"month\":\"January\",\"year\":\"2021\",\"pages\":\"4154–4167\",\"url_paper\":\"https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view\",\"bibtex\":\"@article{chakraborty_high_2021,\\n\\ttitle = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene: {Density} {Functional} {Theory} investigations},\\n\\tvolume = {46},\\n\\tcopyright = {All rights reserved},\\n\\tissn = {0360-3199},\\n\\tshorttitle = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene},\\n\\turl = {https://www.sciencedirect.com/science/article/pii/S0360319920340106},\\n\\tdoi = {10.1016/j.ijhydene.2020.10.161},\\n\\tabstract = {Using the state-of-the art Density Functional Theory simulations, here we report the hydrogen storage capability in titanium decorated Ѱ- Graphene, an advanced 2D allotrope of carbon which is made of hexagonal, pentagonal and heptagonal ring of carbon and metallic in nature. Titanium is strongly bonded on the surface of Ѱ- Graphene and each Ti can bind maximum of 9H2 having average adsorption energy of −0.30 eV and average desorption temperature of 387 K yielding gravimetric H2 uptake of 13.14 wt\\\\%, much higher than the prescribed limit of 6.5 wt \\\\% by DoE's. The interaction of Ti on Ѱ- Graphene have been presented by electronic density of states analysis, charge transfer and plot for spatial distribution of charge. There is orbital interaction between Ti 3d and C 2p of Ѱ- Graphene involving transfer of charge whereas bonding of hydrogen molecules is through Kubas type of interactions involving charge donation from σ orbitals of hydrogen molecules to the vacant 3d orbital of Ti and the subsequent back donation to σ∗ orbital of hydrogen from filled 3d orbital of Ti. The structural stability of the system at temperatures corresponding to the highest temperature at which H2 desorbs was verified using ab-initio Molecular Dynamics calculations and presence of sufficient energy barrier for diffusion which prevents clustering between metal atoms assures the practical viability of the system as high capacity H2 adsorbing material. Overall, found that Ti doped Ψ-Graphene is stable, 100\\\\% recyclable and has high hydrogen storage capacity with suitable desorption temperature. As a result of our findings, we are confident that Ti doped Ψ-Graphene may be used as a potential hydrogen adsorbing material in the upcoming clean, green, hydrogen economy.},\\n\\tlanguage = {en},\\n\\tnumber = {5},\\n\\turldate = {2023-07-10},\\n\\tjournal = {International Journal of Hydrogen Energy},\\n\\tauthor = {Chakraborty, Brahamananda and Ray, Pranoy and Garg, Nandini and Banerjee, Srikumar},\\n\\tmonth = jan,\\n\\tyear = {2021},\\n\\tpages = {4154--4167},\\n\\turl_paper={https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view}\\n}\\n\",\"author_short\":[\"Chakraborty, B.\",\"Ray, P.\",\"Garg, N.\",\"Banerjee, S.\"],\"key\":\"chakraborty_high_2021\",\"id\":\"chakraborty_high_2021\",\"bibbaseid\":\"chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://www.sciencedirect.com/science/article/pii/S0360319920340106\",\" paper\":\"https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view\"},\"metadata\":{\"authorlinks\":{}},\"downloads\":2,\"html\":\"\"}],\n      metadata: {\"authorlinks\":{}},\n      ownerID: undefined\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=\"pranoyr\" href=\"data:text/bibtex;base64,@article{ray_lean_2025,
	title = {Lean {CNNs} for {Mapping} {Electron} {Charge} {Density} {Fields} to {Material} {Properties}},
	copyright = {Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC-BY-NC-ND)},
	issn = {2193-9772},
	url = {https://doi.org/10.1007/s40192-024-00389-9},
	doi = {10.1007/s40192-024-00389-9},
	abstract = {This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters ({\textless} 81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost (i.e., surrogate) relationships between the electron charge density (ECD) fields and their associated effective properties. These lean CNNs are made possible by adding a pre-processing step (i.e., a feature engineering step) that involves the computation of the ECD fields' spatial correlations (specifically, 2-point spatial correlations). The viability and benefits of the proposed lean CNN framework are demonstrated by establishing robust structure–property relationships involving the prediction of effective material properties using the feature-engineered ECD fields as the only input. The framework is evaluated on a dataset of crystalline cubic systems consisting of 1410 molecular structures spanning 62 different elemental species and 3 space groups.},
	language = {en},
	urldate = {2025-01-27},
	journal = {Integrating Materials and Manufacturing Innovation},
	author = {Ray, Pranoy and Choudhary, Kamal and Kalidindi, Surya R.},
	month = jan,
	year = {2025},
}









@misc{ray_refining_2025,
	title = {Refining {Coarse}-{Grained} {Molecular} {Topologies}: {A} {Bayesian} {Optimization} {Approach}},
	copyright = {All rights reserved},
	shorttitle = {Refining {Coarse}-{Grained} {Molecular} {Topologies}},
	url = {http://arxiv.org/abs/2501.02707},
	doi = {10.48550/arXiv.2501.02707},
	abstract = {Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated with All-Atom (AA) MD simulations have led to the development of Coarse-Grained Molecular Dynamics (CGMD), providing a lower-dimensional compression of the AA structure into representative CG beads, offering reduced computational expense at the cost of predictive accuracy. Existing CGMD methods, such as CG-Martini (calibrated against experimental data), aim to generate an embedding of a topology that sufficiently generalizes across a range of structures. Detrimentally, in attempting to specify parameterization with applicability across molecular classes, it is unable to specialize to domain-specific applications, where sufficient accuracy and computational speed are critical. This work presents a novel approach to optimize derived results from CGMD simulations by refining the general-purpose Martini3 topologies for domain-specific applications using Bayesian Optimization methodologies. We have developed and validated a CG potential applicable to any degree of polymerization, representing a significant advancement in the field. Our optimized CG potential, based on the Martini3 framework, aims to achieve accuracy comparable to AAMD while maintaining the computational efficiency of CGMD. This approach bridges the gap between efficiency and accuracy in multiscale molecular simulations, potentially enabling more rapid and cost-effective molecular discovery across various scientific and technological domains.},
	urldate = {2025-01-07},
	publisher = {arXiv},
	author = {Ray, Pranoy and Generale, Adam P. and Vankireddy, Nikhith and Asoma, Yuichiro and Nakauchi, Masataka and Lee, Haein and Yoshida, Katsuhisa and Okuno, Yoshishige and Kalidindi, Surya R.},
	month = jan,
	year = {2025},
	note = {arXiv:2501.02707 [physics]},
}





@article{pranoy_ray_designing_2022,
	title = {Designing a green hydrogen power grid for domestic use},
	copyright = {All rights reserved},
	url = {https://rgdoi.net/10.13140/RG.2.2.35338.95686},
	doi = {10.13140/RG.2.2.35338.95686},
	language = {en},
	urldate = {2025-01-05},
	author = {{Pranoy Ray} and {Yumin Huang} and Ishiyama, Takuto},
	year = {2022},
	note = {Publisher: Unpublished},
}





@article{kundu_zr_2024,
	title = {Zr doped {C} $_{\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from {DFT} simulations},
	volume = {57},
	copyright = {All rights reserved},
	issn = {0022-3727, 1361-6463},
	shorttitle = {Zr doped {C} $_{\textrm{24}}$ fullerene as efficient hydrogen storage material},
	url = {https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1},
	doi = {10.1088/1361-6463/ad75a1},
	abstract = {Abstract
            
              In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C
              24
              fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C
              24
              fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C
              24
              fullerene can adsorb a maximum of 7H
              2
              molecules with an average adsorption energy of −0.51 eV/H
              2
              , leading to a gravimetric density of 7.9 wt\%, which is higher than the prescribed target of 6.5 wt\% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C
              24
              fullerene, which is the primary cause of the binding of Zr with C
              24
              fullerene. H
              2
              molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled
              s
              orbitals of hydrogen to the vacant 4
              d
              orbital of Zr and subsequent back charge donation to unfilled
              s
              * orbital of hydrogen from the filled 4
              d
              orbital of Zr. The structural stability of the Zr + C
              24
              system at a high temperature of 500 K is verified using
              ab-initio
              molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C
              24
              fullerene and ensures the system’s practical feasibility as a high-capacity H
              2
              adsorbing system. Therefore, our computational studies confirm that Zr decorated C
              24
              fullerene is stable and can be regarded as a potential candidate for H
              2
              storage systems with optimum adsorption energy range.},
	number = {49},
	urldate = {2024-10-10},
	journal = {Journal of Physics D: Applied Physics},
	author = {Kundu, Ajit and Jaiswal, Ankita and Ray, Pranoy and Sahu, Sridhar and Chakraborty, Brahmananda},
	month = dec,
	year = {2024},
	pages = {495502},
}





@article{nair_ti-decorated_2023,
	title = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}: {Insights} from {Density} {Functional} {Theory}},
	copyright = {All rights reserved},
	issn = {2398-4902},
	shorttitle = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}},
	url = {https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b},
	doi = {10.1039/D3SE00845B},
	abstract = {Employing Density Functional theory, we explore the hydrogen storage proficiency of titanium-decorated fullerene C30, an allotrope of carbon that comprises pentagonal and hexagonal rings. Titanium is bonded strongly on hexagonal ring of C30 with a binding energy of -3.48eV due to charge transfer from Ti 3d orbital to C 2p orbital of C30. A single C30 could hold 4 Ti atoms, where each Ti atom can hold 5 molecules of H2 reversibly, with an average adsorption energy of -0.50eV and average desorption temperature of 368 K leading to a storage capacity of 6.76wt\%, higher than the targets set by US D.o.E. As per Bader charge portioning, 1.52e charge gets transferred from Ti to C30 which is responsible for strong bonding of Ti. The interplay between Ti and hydrogen is explained through Kuba’s interaction which is defined as a charge donation from σ orbitals of hydrogen to the vacant 3d orbital of Ti and a succeeding back transfer of charges from the filled 3d orbital of Ti to the σ* orbital of hydrogen. The structural integrity of the system remained intact at room temperature as verified through ab initio Molecular Dynamics simulations and the presence of the metal diffusion barrier of -2.75eV can prevent metal-metal clustering. The aforementioned features of the material infer that Ti-decorated C30 is a stable, practically viable, 100\% recyclable, and efficient hydrogen storage system.},
	language = {en},
	urldate = {2023-09-14},
	journal = {Sustainable Energy \& Fuels},
	author = {Nair, Heera T. and Kundu, Ajit and Ray, Pranoy and Jha, Prafulla K. and Chakraborty, Brahmananda},
	month = sep,
	year = {2023},
	note = {Publisher: The Royal Society of Chemistry},
	url_paper={https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view}
}





@article{chakraborty_high_2021,
	title = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene: {Density} {Functional} {Theory} investigations},
	volume = {46},
	copyright = {All rights reserved},
	issn = {0360-3199},
	shorttitle = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene},
	url = {https://www.sciencedirect.com/science/article/pii/S0360319920340106},
	doi = {10.1016/j.ijhydene.2020.10.161},
	abstract = {Using the state-of-the art Density Functional Theory simulations, here we report the hydrogen storage capability in titanium decorated Ѱ- Graphene, an advanced 2D allotrope of carbon which is made of hexagonal, pentagonal and heptagonal ring of carbon and metallic in nature. Titanium is strongly bonded on the surface of Ѱ- Graphene and each Ti can bind maximum of 9H2 having average adsorption energy of −0.30 eV and average desorption temperature of 387 K yielding gravimetric H2 uptake of 13.14 wt\%, much higher than the prescribed limit of 6.5 wt \% by DoE's. The interaction of Ti on Ѱ- Graphene have been presented by electronic density of states analysis, charge transfer and plot for spatial distribution of charge. There is orbital interaction between Ti 3d and C 2p of Ѱ- Graphene involving transfer of charge whereas bonding of hydrogen molecules is through Kubas type of interactions involving charge donation from σ orbitals of hydrogen molecules to the vacant 3d orbital of Ti and the subsequent back donation to σ∗ orbital of hydrogen from filled 3d orbital of Ti. The structural stability of the system at temperatures corresponding to the highest temperature at which H2 desorbs was verified using ab-initio Molecular Dynamics calculations and presence of sufficient energy barrier for diffusion which prevents clustering between metal atoms assures the practical viability of the system as high capacity H2 adsorbing material. Overall, found that Ti doped Ψ-Graphene is stable, 100\% recyclable and has high hydrogen storage capacity with suitable desorption temperature. As a result of our findings, we are confident that Ti doped Ψ-Graphene may be used as a potential hydrogen adsorbing material in the upcoming clean, green, hydrogen economy.},
	language = {en},
	number = {5},
	urldate = {2023-07-10},
	journal = {International Journal of Hydrogen Energy},
	author = {Chakraborty, Brahamananda and Ray, Pranoy and Garg, Nandini and Banerjee, Srikumar},
	month = jan,
	year = {2021},
	pages = {4154--4167},
	url_paper={https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view}
}
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R.\n</span>\n\n  \n\n</span>\n\n  <i>Integrating Materials and Manufacturing Innovation</i>. 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These lean CNNs are made possible by adding a pre-processing step (i.e., a feature engineering step) that involves the computation of the ECD fields&#x27; spatial correlations (specifically, 2-point spatial correlations). The viability and benefits of the proposed lean CNN framework are demonstrated by establishing robust structure–property relationships involving the prediction of effective material properties using the feature-engineered ECD fields as the only input. The framework is evaluated on a dataset of crystalline cubic systems consisting of 1410 molecular structures spanning 62 different elemental species and 3 space groups.},\n\tlanguage = {en},\n\turldate = {2025-01-27},\n\tjournal = {Integrating Materials and Manufacturing Innovation},\n\tauthor = {Ray, Pranoy and Choudhary, Kamal and Kalidindi, Surya R.},\n\tmonth = jan,\n\tyear = {2025},\n}\n\n\n\n\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (\\textless 81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost (i.e., surrogate) relationships between the electron charge density (ECD) fields and their associated effective properties. These lean CNNs are made possible by adding a pre-processing step (i.e., a feature engineering step) that involves the computation of the ECD fields' spatial correlations (specifically, 2-point spatial correlations). The viability and benefits of the proposed lean CNN framework are demonstrated by establishing robust structure–property relationships involving the prediction of effective material properties using the feature-engineered ECD fields as the only input. The framework is evaluated on a dataset of crystalline cubic systems consisting of 1410 molecular structures spanning 62 different elemental species and 3 space groups.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2501.02707\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025', 'http://arxiv.org/abs/2501.02707', event);\">\n    Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization Approach.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Ray, P.; Generale, A. P.; Vankireddy, N.; Asoma, Y.; Nakauchi, M.; Lee, H.; Yoshida, K.; Okuno, Y.;  and Kalidindi, S. R.\n</span>\n\n  \n\n</span>\n\n  January 2025.\n  <span class=\"note\">arXiv:2501.02707 [physics]</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/2501.02707\"\n     onclick=\"log_download('ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025', 'http://arxiv.org/abs/2501.02707', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization Approach [link]\"\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/10.48550/arXiv.2501.02707\"\n     onclick=\"log_download('ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025', 'http://doi.org/10.48550/arXiv.2501.02707', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025\"\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('ray-generale-vankireddy-asoma-nakauchi-lee-yoshida-okuno-etal-refiningcoarsegrainedmoleculartopologiesabayesianoptimizationapproach-2025')\" -->\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;\">@misc{ray_refining_2025,\n\ttitle = {Refining {Coarse}-{Grained} {Molecular} {Topologies}: {A} {Bayesian} {Optimization} {Approach}},\n\tcopyright = {All rights reserved},\n\tshorttitle = {Refining {Coarse}-{Grained} {Molecular} {Topologies}},\n\turl = {http://arxiv.org/abs/2501.02707},\n\tdoi = {10.48550/arXiv.2501.02707},\n\tabstract = {Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated with All-Atom (AA) MD simulations have led to the development of Coarse-Grained Molecular Dynamics (CGMD), providing a lower-dimensional compression of the AA structure into representative CG beads, offering reduced computational expense at the cost of predictive accuracy. Existing CGMD methods, such as CG-Martini (calibrated against experimental data), aim to generate an embedding of a topology that sufficiently generalizes across a range of structures. Detrimentally, in attempting to specify parameterization with applicability across molecular classes, it is unable to specialize to domain-specific applications, where sufficient accuracy and computational speed are critical. This work presents a novel approach to optimize derived results from CGMD simulations by refining the general-purpose Martini3 topologies for domain-specific applications using Bayesian Optimization methodologies. We have developed and validated a CG potential applicable to any degree of polymerization, representing a significant advancement in the field. Our optimized CG potential, based on the Martini3 framework, aims to achieve accuracy comparable to AAMD while maintaining the computational efficiency of CGMD. This approach bridges the gap between efficiency and accuracy in multiscale molecular simulations, potentially enabling more rapid and cost-effective molecular discovery across various scientific and technological domains.},\n\turldate = {2025-01-07},\n\tpublisher = {arXiv},\n\tauthor = {Ray, Pranoy and Generale, Adam P. and Vankireddy, Nikhith and Asoma, Yuichiro and Nakauchi, Masataka and Lee, Haein and Yoshida, Katsuhisa and Okuno, Yoshishige and Kalidindi, Surya R.},\n\tmonth = jan,\n\tyear = {2025},\n\tnote = {arXiv:2501.02707 [physics]},\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated with All-Atom (AA) MD simulations have led to the development of Coarse-Grained Molecular Dynamics (CGMD), providing a lower-dimensional compression of the AA structure into representative CG beads, offering reduced computational expense at the cost of predictive accuracy. Existing CGMD methods, such as CG-Martini (calibrated against experimental data), aim to generate an embedding of a topology that sufficiently generalizes across a range of structures. Detrimentally, in attempting to specify parameterization with applicability across molecular classes, it is unable to specialize to domain-specific applications, where sufficient accuracy and computational speed are critical. This work presents a novel approach to optimize derived results from CGMD simulations by refining the general-purpose Martini3 topologies for domain-specific applications using Bayesian Optimization methodologies. We have developed and validated a CG potential applicable to any degree of polymerization, representing a significant advancement in the field. Our optimized CG potential, based on the Martini3 framework, aims to achieve accuracy comparable to AAMD while maintaining the computational efficiency of CGMD. This approach bridges the gap between efficiency and accuracy in multiscale molecular simulations, potentially enabling more rapid and cost-effective molecular discovery across various scientific and technological domains.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2024\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2024')\"\n      onkeypress=\"toggleGroup('group_2024')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2024</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=\"kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024\">\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/10.1088/1361-6463/ad75a1\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024', 'https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1', event);\">\n    Zr doped C $_{\\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from DFT simulations.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Kundu, A.; Jaiswal, A.; Ray, P.; Sahu, S.;  and Chakraborty, B.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics D: Applied Physics</i>, 57(49): 495502. December 2024.\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/10.1088/1361-6463/ad75a1\"\n     onclick=\"log_download('kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024', 'https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Zr doped C $_{\\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from DFT simulations [link]\"\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/10.1088/1361-6463/ad75a1\"\n     onclick=\"log_download('kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024', 'http://doi.org/10.1088/1361-6463/ad75a1', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024\"\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('kundu-jaiswal-ray-sahu-chakraborty-zrdopedctextrm24fullereneasefficienthydrogenstoragematerialinsightsfromdftsimulations-2024')\" -->\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{kundu_zr_2024,\n\ttitle = {Zr doped {C} $_{\\textrm{24}}$ fullerene as efficient hydrogen storage material: insights from {DFT} simulations},\n\tvolume = {57},\n\tcopyright = {All rights reserved},\n\tissn = {0022-3727, 1361-6463},\n\tshorttitle = {Zr doped {C} $_{\\textrm{24}}$ fullerene as efficient hydrogen storage material},\n\turl = {https://iopscience.iop.org/article/10.1088/1361-6463/ad75a1},\n\tdoi = {10.1088/1361-6463/ad75a1},\n\tabstract = {Abstract\n            \n              In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C\n              24\n              fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C\n              24\n              fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C\n              24\n              fullerene can adsorb a maximum of 7H\n              2\n              molecules with an average adsorption energy of −0.51 eV/H\n              2\n              , leading to a gravimetric density of 7.9 wt\\%, which is higher than the prescribed target of 6.5 wt\\% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C\n              24\n              fullerene, which is the primary cause of the binding of Zr with C\n              24\n              fullerene. H\n              2\n              molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled\n              s\n              orbitals of hydrogen to the vacant 4\n              d\n              orbital of Zr and subsequent back charge donation to unfilled\n              s\n              * orbital of hydrogen from the filled 4\n              d\n              orbital of Zr. The structural stability of the Zr + C\n              24\n              system at a high temperature of 500 K is verified using\n              ab-initio\n              molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C\n              24\n              fullerene and ensures the system’s practical feasibility as a high-capacity H\n              2\n              adsorbing system. Therefore, our computational studies confirm that Zr decorated C\n              24\n              fullerene is stable and can be regarded as a potential candidate for H\n              2\n              storage systems with optimum adsorption energy range.},\n\tnumber = {49},\n\turldate = {2024-10-10},\n\tjournal = {Journal of Physics D: Applied Physics},\n\tauthor = {Kundu, Ajit and Jaiswal, Ankita and Ray, Pranoy and Sahu, Sridhar and Chakraborty, Brahmananda},\n\tmonth = dec,\n\tyear = {2024},\n\tpages = {495502},\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Abstract In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C 24 fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C 24 fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C 24 fullerene can adsorb a maximum of 7H 2 molecules with an average adsorption energy of −0.51 eV/H 2 , leading to a gravimetric density of 7.9 wt%, which is higher than the prescribed target of 6.5 wt% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C 24 fullerene, which is the primary cause of the binding of Zr with C 24 fullerene. H 2 molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled s orbitals of hydrogen to the vacant 4 d orbital of Zr and subsequent back charge donation to unfilled s * orbital of hydrogen from the filled 4 d orbital of Zr. The structural stability of the Zr + C 24 system at a high temperature of 500 K is verified using ab-initio molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C 24 fullerene and ensures the system’s practical feasibility as a high-capacity H 2 adsorbing system. Therefore, our computational studies confirm that Zr decorated C 24 fullerene is stable and can be regarded as a potential candidate for H 2 storage systems with optimum adsorption energy range.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2023\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2023')\"\n      onkeypress=\"toggleGroup('group_2023')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2023</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=\"nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023\">\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/articlelanding/2023/se/d3se00845b\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023', 'https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b', event);\">\n    Ti-decorated C30 as a High-capacity Hydrogen Storage Material: Insights from Density Functional Theory.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Nair, H. T.; Kundu, A.; Ray, P.; Jha, P. K.;  and Chakraborty, B.\n</span>\n\n  \n\n</span>\n\n  <i>Sustainable Energy & Fuels</i>. September 2023.\n  <span class=\"note\">Publisher: The Royal Society of Chemistry</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/articlelanding/2023/se/d3se00845b\"\n     onclick=\"log_download('nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023', 'https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Ti-decorated C30 as a High-capacity Hydrogen Storage Material: Insights from Density Functional Theory [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view\"\n     onclick=\"log_download('nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023', 'https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Ti-decorated C30 as a High-capacity Hydrogen Storage Material: Insights from Density Functional Theory [link]\"\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/10.1039/D3SE00845B\"\n     onclick=\"log_download('nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023', 'http://doi.org/10.1039/D3SE00845B', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023\"\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('nair-kundu-ray-jha-chakraborty-tidecoratedc30asahighcapacityhydrogenstoragematerialinsightsfromdensityfunctionaltheory-2023')\" -->\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{nair_ti-decorated_2023,\n\ttitle = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}: {Insights} from {Density} {Functional} {Theory}},\n\tcopyright = {All rights reserved},\n\tissn = {2398-4902},\n\tshorttitle = {Ti-decorated {C30} as a {High}-capacity {Hydrogen} {Storage} {Material}},\n\turl = {https://pubs.rsc.org/en/content/articlelanding/2023/se/d3se00845b},\n\tdoi = {10.1039/D3SE00845B},\n\tabstract = {Employing Density Functional theory, we explore the hydrogen storage proficiency of titanium-decorated fullerene C30, an allotrope of carbon that comprises pentagonal and hexagonal rings. Titanium is bonded strongly on hexagonal ring of C30 with a binding energy of -3.48eV due to charge transfer from Ti 3d orbital to C 2p orbital of C30. A single C30 could hold 4 Ti atoms, where each Ti atom can hold 5 molecules of H2 reversibly, with an average adsorption energy of -0.50eV and average desorption temperature of 368 K leading to a storage capacity of 6.76wt\\%, higher than the targets set by US D.o.E. As per Bader charge portioning, 1.52e charge gets transferred from Ti to C30 which is responsible for strong bonding of Ti. The interplay between Ti and hydrogen is explained through Kuba’s interaction which is defined as a charge donation from σ orbitals of hydrogen to the vacant 3d orbital of Ti and a succeeding back transfer of charges from the filled 3d orbital of Ti to the σ* orbital of hydrogen. The structural integrity of the system remained intact at room temperature as verified through ab initio Molecular Dynamics simulations and the presence of the metal diffusion barrier of -2.75eV can prevent metal-metal clustering. The aforementioned features of the material infer that Ti-decorated C30 is a stable, practically viable, 100\\% recyclable, and efficient hydrogen storage system.},\n\tlanguage = {en},\n\turldate = {2023-09-14},\n\tjournal = {Sustainable Energy \\&amp; Fuels},\n\tauthor = {Nair, Heera T. and Kundu, Ajit and Ray, Pranoy and Jha, Prafulla K. and Chakraborty, Brahmananda},\n\tmonth = sep,\n\tyear = {2023},\n\tnote = {Publisher: The Royal Society of Chemistry},\n\turl_paper={https://api.zotero.org/users/11796030/publications/items/79IRFVFH/file/view}\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Employing Density Functional theory, we explore the hydrogen storage proficiency of titanium-decorated fullerene C30, an allotrope of carbon that comprises pentagonal and hexagonal rings. Titanium is bonded strongly on hexagonal ring of C30 with a binding energy of -3.48eV due to charge transfer from Ti 3d orbital to C 2p orbital of C30. A single C30 could hold 4 Ti atoms, where each Ti atom can hold 5 molecules of H2 reversibly, with an average adsorption energy of -0.50eV and average desorption temperature of 368 K leading to a storage capacity of 6.76wt%, higher than the targets set by US D.o.E. As per Bader charge portioning, 1.52e charge gets transferred from Ti to C30 which is responsible for strong bonding of Ti. The interplay between Ti and hydrogen is explained through Kuba’s interaction which is defined as a charge donation from σ orbitals of hydrogen to the vacant 3d orbital of Ti and a succeeding back transfer of charges from the filled 3d orbital of Ti to the σ* orbital of hydrogen. The structural integrity of the system remained intact at room temperature as verified through ab initio Molecular Dynamics simulations and the presence of the metal diffusion barrier of -2.75eV can prevent metal-metal clustering. The aforementioned features of the material infer that Ti-decorated C30 is a stable, practically viable, 100% recyclable, and efficient hydrogen storage system.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\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        (1)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://rgdoi.net/10.13140/RG.2.2.35338.95686\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-2022', 'https://rgdoi.net/10.13140/RG.2.2.35338.95686', event);\">\n    Designing a green hydrogen power grid for domestic use.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Pranoy Ray; Yumin Huang;  and Ishiyama, T.\n</span>\n\n  \n\n</span>\n\n  .  2022.\n  <span class=\"note\">Publisher: Unpublished</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://rgdoi.net/10.13140/RG.2.2.35338.95686\"\n     onclick=\"log_download('pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-2022', 'https://rgdoi.net/10.13140/RG.2.2.35338.95686', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Designing a green hydrogen power grid for domestic use [link]\"\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/10.13140/RG.2.2.35338.95686\"\n     onclick=\"log_download('pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-2022', 'http://doi.org/10.13140/RG.2.2.35338.95686', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-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('pranoyray-yuminhuang-ishiyama-designingagreenhydrogenpowergridfordomesticuse-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{pranoy_ray_designing_2022,\n\ttitle = {Designing a green hydrogen power grid for domestic use},\n\tcopyright = {All rights reserved},\n\turl = {https://rgdoi.net/10.13140/RG.2.2.35338.95686},\n\tdoi = {10.13140/RG.2.2.35338.95686},\n\tlanguage = {en},\n\turldate = {2025-01-05},\n\tauthor = {{Pranoy Ray} and {Yumin Huang} and Ishiyama, Takuto},\n\tyear = {2022},\n\tnote = {Publisher: Unpublished},\n}\n\n\n\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_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        (1)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://www.sciencedirect.com/science/article/pii/S0360319920340106\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021', 'https://www.sciencedirect.com/science/article/pii/S0360319920340106', event);\">\n    High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n  Chakraborty, B.; Ray, P.; Garg, N.;  and Banerjee, S.\n</span>\n\n  \n\n</span>\n\n  <i>International Journal of Hydrogen Energy</i>, 46(5): 4154–4167. January 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.sciencedirect.com/science/article/pii/S0360319920340106\"\n     onclick=\"log_download('chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021', 'https://www.sciencedirect.com/science/article/pii/S0360319920340106', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n  <a href=\"https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view\"\n     onclick=\"log_download('chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021', 'https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations [link]\"\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.ijhydene.2020.10.161\"\n     onclick=\"log_download('chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-2021', 'http://doi.org/10.1016/j.ijhydene.2020.10.161', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-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  &nbsp;\n  <span class=\"bibbase_stats_paper\" style=\"color: #777;\">\n    <span>2 downloads</span>\n  </span>\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('chakraborty-ray-garg-banerjee-highcapacityreversiblehydrogenstorageintitaniumdoped2dcarbonallotropegraphenedensityfunctionaltheoryinvestigations-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{chakraborty_high_2021,\n\ttitle = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene: {Density} {Functional} {Theory} investigations},\n\tvolume = {46},\n\tcopyright = {All rights reserved},\n\tissn = {0360-3199},\n\tshorttitle = {High capacity reversible hydrogen storage in titanium doped {2D} carbon allotrope Ψ-graphene},\n\turl = {https://www.sciencedirect.com/science/article/pii/S0360319920340106},\n\tdoi = {10.1016/j.ijhydene.2020.10.161},\n\tabstract = {Using the state-of-the art Density Functional Theory simulations, here we report the hydrogen storage capability in titanium decorated Ѱ- Graphene, an advanced 2D allotrope of carbon which is made of hexagonal, pentagonal and heptagonal ring of carbon and metallic in nature. Titanium is strongly bonded on the surface of Ѱ- Graphene and each Ti can bind maximum of 9H2 having average adsorption energy of −0.30 eV and average desorption temperature of 387 K yielding gravimetric H2 uptake of 13.14 wt\\%, much higher than the prescribed limit of 6.5 wt \\% by DoE&#x27;s. The interaction of Ti on Ѱ- Graphene have been presented by electronic density of states analysis, charge transfer and plot for spatial distribution of charge. There is orbital interaction between Ti 3d and C 2p of Ѱ- Graphene involving transfer of charge whereas bonding of hydrogen molecules is through Kubas type of interactions involving charge donation from σ orbitals of hydrogen molecules to the vacant 3d orbital of Ti and the subsequent back donation to σ∗ orbital of hydrogen from filled 3d orbital of Ti. The structural stability of the system at temperatures corresponding to the highest temperature at which H2 desorbs was verified using ab-initio Molecular Dynamics calculations and presence of sufficient energy barrier for diffusion which prevents clustering between metal atoms assures the practical viability of the system as high capacity H2 adsorbing material. Overall, found that Ti doped Ψ-Graphene is stable, 100\\% recyclable and has high hydrogen storage capacity with suitable desorption temperature. As a result of our findings, we are confident that Ti doped Ψ-Graphene may be used as a potential hydrogen adsorbing material in the upcoming clean, green, hydrogen economy.},\n\tlanguage = {en},\n\tnumber = {5},\n\turldate = {2023-07-10},\n\tjournal = {International Journal of Hydrogen Energy},\n\tauthor = {Chakraborty, Brahamananda and Ray, Pranoy and Garg, Nandini and Banerjee, Srikumar},\n\tmonth = jan,\n\tyear = {2021},\n\tpages = {4154--4167},\n\turl_paper={https://api.zotero.org/users/11796030/publications/items/IWA7ZW9Q/file/view}\n}\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Using the state-of-the art Density Functional Theory simulations, here we report the hydrogen storage capability in titanium decorated Ѱ- Graphene, an advanced 2D allotrope of carbon which is made of hexagonal, pentagonal and heptagonal ring of carbon and metallic in nature. Titanium is strongly bonded on the surface of Ѱ- Graphene and each Ti can bind maximum of 9H2 having average adsorption energy of −0.30 eV and average desorption temperature of 387 K yielding gravimetric H2 uptake of 13.14 wt%, much higher than the prescribed limit of 6.5 wt % by DoE's. The interaction of Ti on Ѱ- Graphene have been presented by electronic density of states analysis, charge transfer and plot for spatial distribution of charge. There is orbital interaction between Ti 3d and C 2p of Ѱ- Graphene involving transfer of charge whereas bonding of hydrogen molecules is through Kubas type of interactions involving charge donation from σ orbitals of hydrogen molecules to the vacant 3d orbital of Ti and the subsequent back donation to σ∗ orbital of hydrogen from filled 3d orbital of Ti. The structural stability of the system at temperatures corresponding to the highest temperature at which H2 desorbs was verified using ab-initio Molecular Dynamics calculations and presence of sufficient energy barrier for diffusion which prevents clustering between metal atoms assures the practical viability of the system as high capacity H2 adsorbing material. Overall, found that Ti doped Ψ-Graphene is stable, 100% recyclable and has high hydrogen storage capacity with suitable desorption temperature. As a result of our findings, we are confident that Ti doped Ψ-Graphene may be used as a potential hydrogen adsorbing material in the upcoming clean, green, hydrogen economy.\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);