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  2021 (5)
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details. Blow, K. E.; Quigley, D.; and Sosso, G. C. The Journal of Chemical Physics, 155(4): 040901. July 2021.
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details [link]Paper   doi   link   bibtex   abstract  
A minimalistic cyclic ice-binding peptide from phage display. Stevens, C. A.; Bachtiger, F.; Kong, X.; Abriata, L. A.; Sosso, G. C.; Gibson, M. I.; and Klok, H. Nature Communications, 12(1): 2675. May 2021. Bandiera_abtest: a Cc_license_type: cc_by Cg_type: Nature Research Journals Number: 1 Primary_atype: Research Publisher: Nature Publishing Group Subject_term: Biopolymers;Peptides Subject_term_id: biopolymers;peptides
A minimalistic cyclic ice-binding peptide from phage display [link]Paper   doi   link   bibtex   abstract  
Modelling the interactions and diffusion of NO in amorphous SiO2. Mistry, M. V.; Cottom, J.; Patel, K.; Shluger, A. L.; Sosso, G. C.; and Pobegen, G. Modelling and Simulation in Materials Science and Engineering, 29(3): 035008. March 2021. Publisher: IOP Publishing
Modelling the interactions and diffusion of NO in amorphous SiO2 [link]Paper   doi   link   bibtex   abstract  
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries. Wang, L.; Chen, J.; Cox, S.; Liu, L.; Sosso, G.; Li, N.; Gao, P.; Michaelides, A.; Wang, E.; and Bai, X. Physical Review Letters, 126(13): 136001. March 2021. Publisher: American Physical Society
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries [link]Paper   doi   link   bibtex   abstract  
The atomistic details of the ice recrystallisation inhibition activity of PVA. Bachtiger, F.; Congdon, T. R.; Stubbs, C.; Gibson, M. I.; and Sosso, G. C. Nature Communications, 12(1): 1323. February 2021. Number: 1 Publisher: Nature Publishing Group
The atomistic details of the ice recrystallisation inhibition activity of PVA [link]Paper   doi   link   bibtex   abstract  
  2020 (4)
Insights into the Emerging Networks of Voids in Simulated Supercooled Water. Ansari, N.; Onat, B.; Sosso, G. C.; and Hassanali, A. The Journal of Physical Chemistry B, 124(11): 2180–2190. March 2020. Publisher: American Chemical Society
Insights into the Emerging Networks of Voids in Simulated Supercooled Water [link]Paper   doi   link   bibtex   abstract  
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding. Lawrence, J.; Sosso, G. C.; Đorđević, L.; Pinfold, H.; Bonifazi, D.; and Costantini, G. Nature Communications, 11(1): 2103. December 2020.
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding [link]Paper   doi   link   bibtex  
Less may be more: an informed reflection on molecular descriptors for drug design and discovery. Barnard, T.; Hagan, H.; Tseng, S.; and Sosso, G. C. Molecular Systems Design & Engineering, 5(1): 317–329. 2020.
Less may be more: an informed reflection on molecular descriptors for drug design and discovery [link]Paper   doi   link   bibtex   abstract  
Atomistic simulations of thermal conductivity in GeTe nanowires. Bosoni, E; Campi, D; Donadio, D; Sosso, G C; Behler, J; and Bernasconi, M Journal of Physics D: Applied Physics, 53(5): 054001. January 2020.
Atomistic simulations of thermal conductivity in GeTe nanowires [link]Paper   doi   link   bibtex   abstract  
  2019 (5)
Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations. Gabardi, S.; Sosso, G. G.; Behler, J.; and Bernasconi, M. Faraday Discussions, 213: 287–301. 2019.
Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations [link]Paper   doi   link   bibtex   abstract  
Enhancement of Macromolecular Ice Recrystallization Inhibition Activity by Exploiting Depletion Forces. Ishibe, T.; Congdon, T.; Stubbs, C.; Hasan, M.; Sosso, G. C.; and Gibson, M. I. ACS Macro Letters, 8(8): 1063–1067. August 2019.
Enhancement of Macromolecular Ice Recrystallization Inhibition Activity by Exploiting Depletion Forces [link]Paper   doi   link   bibtex   abstract  
Harnessing machine learning potentials to understand the functional properties of phase-change materials. Sosso, G.; and Bernasconi, M. MRS Bulletin, 44(09): 705–709. September 2019.
Harnessing machine learning potentials to understand the functional properties of phase-change materials [link]Paper   doi   link   bibtex  
Promoting transparency and reproducibility in enhanced molecular simulations. Bonomi, M.; Bussi, G.; Camilloni, C.; Tribello, G. A.; Banáš, P.; Barducci, A.; Bernetti, M.; Bolhuis, P. G.; Bottaro, S.; Branduardi, D.; Capelli, R.; Carloni, P.; Ceriotti, M.; Cesari, A.; Chen, H.; Chen, W.; Colizzi, F.; De, S.; De La Pierre, M.; Donadio, D.; Drobot, V.; Ensing, B.; Ferguson, A. L.; Filizola, M.; Fraser, J. S.; Fu, H.; Gasparotto, P.; Gervasio, F. L.; Giberti, F.; Gil-Ley, A.; Giorgino, T.; Heller, G. T.; Hocky, G. M.; Iannuzzi, M.; Invernizzi, M.; Jelfs, K. E.; Jussupow, A.; Kirilin, E.; Laio, A.; Limongelli, V.; Lindorff-Larsen, K.; Löhr, T.; Marinelli, F.; Martin-Samos, L.; Masetti, M.; Meyer, R.; Michaelides, A.; Molteni, C.; Morishita, T.; Nava, M.; Paissoni, C.; Papaleo, E.; Parrinello, M.; Pfaendtner, J.; Piaggi, P.; Piccini, G.; Pietropaolo, A.; Pietrucci, F.; Pipolo, S.; Provasi, D.; Quigley, D.; Raiteri, P.; Raniolo, S.; Rydzewski, J.; Salvalaglio, M.; Sosso, G. C.; Spiwok, V.; Šponer, J.; Swenson, D. W. H.; Tiwary, P.; Valsson, O.; Vendruscolo, M.; Voth, G. A.; White, A.; and The PLUMED consortium Nature Methods, 16(8): 670–673. August 2019.
Promoting transparency and reproducibility in enhanced molecular simulations [link]Paper   doi   link   bibtex   abstract  
Ice is born in low-mobility regions of supercooled liquid water. Fitzner, M.; Sosso, G. C.; Cox, S. J.; and Michaelides, A. Proceedings of the National Academy of Sciences, 116(6): 2009–2014. February 2019.
Ice is born in low-mobility regions of supercooled liquid water [link]Paper   doi   link   bibtex  
  2018 (4)
Unravelling the origins of ice nucleation on organic crystals. Sosso, G. C.; Whale, T. F.; Holden, M. A.; Pedevilla, P.; Murray, B. J.; and Michaelides, A. Chemical Science, 9(42): 8077–8088. 2018.
Unravelling the origins of ice nucleation on organic crystals [link]Paper   doi   link   bibtex  
High and low density patches in simulated liquid water. Ansari, N.; Dandekar, R.; Caravati, S.; Sosso, G.; and Hassanali, A. The Journal of Chemical Physics, 149(20): 204507. November 2018.
High and low density patches in simulated liquid water [link]Paper   doi   link   bibtex  
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials. Sosso, G. C.; Deringer, V. L.; Elliott, S. R.; and Csányi, G. Molecular Simulation, 44(11): 866–880. July 2018.
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials [link]Paper   doi   link   bibtex   abstract  
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces. Pedevilla, P.; Fitzner, M.; Sosso, G. C.; and Michaelides, A. The Journal of Chemical Physics, 149(7): 072327. June 2018.
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces [link]Paper   doi   link   bibtex  
  2017 (7)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation. Fitzner, M.; Sosso, G. C.; Pietrucci, F.; Pipolo, S.; and Michaelides, A. Nature Communications, 8(1): 2257. December 2017.
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation [link]Paper   doi   link   bibtex   abstract  
On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water. Sosso, G. C.; Caravati, S.; Rotskoff, G.; Vaikuntanathan, S.; and Hassanali, A. The Journal of Physical Chemistry A, 121(1): 370–380. January 2017.
On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water [link]Paper   doi   link   bibtex  
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway?. Shephard, J. J.; Ling, S.; Sosso, G. C.; Michaelides, A.; Slater, B.; and Salzmann, C. G. The Journal of Physical Chemistry Letters, 8(7): 1645–1650. April 2017.
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? [link]Paper   doi   link   bibtex  
Grüneisen parameters and thermal conductivity in the phase change compound GeTe. Bosoni, E.; Sosso, G. C.; and Bernasconi, M. Journal of Computational Electronics, 16(4): 997–1002. December 2017.
Grüneisen parameters and thermal conductivity in the phase change compound GeTe [link]Paper   doi   link   bibtex  
Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires. Gabardi, S.; Baldi, E.; Bosoni, E.; Campi, D.; Caravati, S.; Sosso, G. C.; Behler, J.; and Bernasconi, M. The Journal of Physical Chemistry C, 121(42): 23827–23838. October 2017.
Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires [link]Paper   doi   link   bibtex  
Analyzing and Driving Cluster Formation in Atomistic Simulations. Tribello, G. A.; Giberti, F.; Sosso, G. C.; Salvalaglio, M.; and Parrinello, M. Journal of Chemical Theory and Computation, 13(3): 1317–1327. March 2017.
Analyzing and Driving Cluster Formation in Atomistic Simulations [link]Paper   doi   link   bibtex  
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces. Fitzner, M.; Joly, L.; Ma, M.; Sosso, G. C.; Zen, A.; and Michaelides, A. The Journal of Chemical Physics, 147(12): 121102. September 2017.
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces [link]Paper   doi   link   bibtex  
  2016 (4)
Atomic mobility in the overheated amorphous GeTe compound for phase change memories: Atomic mobility in overheated amorphous GeTe. Sosso, G. C.; Behler, J.; and Bernasconi, M. Physica Status Solidi A, 213(2): 329–334. February 2016.
Atomic mobility in the overheated amorphous GeTe compound for phase change memories: Atomic mobility in overheated amorphous GeTe [link]Paper   doi   link   bibtex  
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite. Sosso, G. C.; Li, T.; Donadio, D.; Tribello, G. A.; and Michaelides, A. The Journal of Physical Chemistry Letters, 7(13): 2350–2355. July 2016.
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite [link]Paper   doi   link   bibtex  
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations. Sosso, G. C.; Chen, J.; Cox, S. J.; Fitzner, M.; Pedevilla, P.; Zen, A.; and Michaelides, A. Chemical Reviews, 116(12): 7078–7116. June 2016.
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations [link]Paper   doi   link   bibtex  
Ice formation on kaolinite: Insights from molecular dynamics simulations. Sosso, G. C.; Tribello, G. A.; Zen, A.; Pedevilla, P.; and Michaelides, A. The Journal of Chemical Physics, 145(21): 211927. December 2016.
Ice formation on kaolinite: Insights from molecular dynamics simulations [link]Paper   doi   link   bibtex  
  2015 (6)
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity. Fitzner, M.; Sosso, G. C.; Cox, S. J.; and Michaelides, A. Journal of the American Chemical Society, 137(42): 13658–13669. October 2015.
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity [link]Paper   doi   link   bibtex  
Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations. Sosso, G. C.; Salvalaglio, M.; Behler, J.; Bernasconi, M.; and Parrinello, M. The Journal of Physical Chemistry C, 119(11): 6428–6434. March 2015.
Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations [link]Paper   doi   link   bibtex  
Functional Properties of Phase Change Materials from Atomistic Simulations. Caravati, S.; Sosso, G. C.; and Bernasconi, M. In Massobrio, C.; Du, J.; Bernasconi, M.; and Salmon, P. S., editor(s), Molecular Dynamics Simulations of Disordered Materials, volume 215, pages 415–440. Springer International Publishing, Cham, 2015.
Functional Properties of Phase Change Materials from Atomistic Simulations [link]Paper   doi   link   bibtex  
Electron–phonon interaction and thermal boundary resistance at the interfaces of Ge2Sb2Te5 with metals and dielectrics. Campi, D; Baldi, E; Graceffa, G; Sosso, G C; and Bernasconi, M Journal of Physics: Condensed Matter, 27(17): 175009. May 2015.
Electron–phonon interaction and thermal boundary resistance at the interfaces of Ge2Sb2Te5 with metals and dielectrics [link]Paper   doi   link   bibtex  
Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe. Gabardi, S.; Caravati, S.; Sosso, G. C.; Behler, J.; and Bernasconi, M. Physical Review B, 92(5). August 2015.
Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe [link]Paper   doi   link   bibtex  
Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe. Campi, D.; Donadio, D.; Sosso, G. C.; Behler, J.; and Bernasconi, M. Journal of Applied Physics, 117(1): 015304. January 2015.
Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe [link]Paper   doi   link   bibtex  
  2014 (2)
The role of the umbrella inversion mode in proton diffusion. Hassanali, A. A.; Giberti, F.; Sosso, G. C.; and Parrinello, M. Chemical Physics Letters, 599: 133–138. April 2014.
The role of the umbrella inversion mode in proton diffusion [link]Paper   doi   link   bibtex  
Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe. Sosso, G. C.; Colombo, J.; Behler, J.; Del Gado, E.; and Bernasconi, M. The Journal of Physical Chemistry B, 118(47): 13621–13628. November 2014.
Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe [link]Paper   doi   link   bibtex  
  2013 (3)
Nanosession: Phase Change Materials. Mazzarello, R.; Sosso, G. C.; Miceli, G.; Caravati, S.; Donadio, D.; Behler, J.; and Bernasconi, M. In Frontiers in Electronic Materials, pages 155–162. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, April 2013.
Nanosession: Phase Change Materials [link]Paper   doi   link   bibtex  
Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations. Sosso, G. C.; Miceli, G.; Caravati, S.; Giberti, F.; Behler, J.; and Bernasconi, M. The Journal of Physical Chemistry Letters, 4(24): 4241–4246. December 2013.
Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations [link]Paper   doi   link   bibtex  
Density functional simulations of hexagonal Ge2Sb2Te5 at high pressure. Caravati, S.; Sosso, G. C.; Bernasconi, M.; and Parrinello, M. Physical Review B, 87(9). March 2013.
Density functional simulations of hexagonal Ge2Sb2Te5 at high pressure [link]Paper   doi   link   bibtex  
  2012 (3)
Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials. Sosso, G. C.; Behler, J.; and Bernasconi, M. Physica Status Solidi (b), 249(10): 1880–1885. October 2012.
Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials [link]Paper   doi   link   bibtex  
Thermal transport in phase-change materials from atomistic simulations. Sosso, G. C.; Donadio, D.; Caravati, S.; Behler, J.; and Bernasconi, M. Physical Review B, 86(10). September 2012.
Thermal transport in phase-change materials from atomistic simulations [link]Paper   doi   link   bibtex  
Neural network interatomic potential for the phase change material GeTe. Sosso, G. C.; Miceli, G.; Caravati, S.; Behler, J.; and Bernasconi, M. Physical Review B, 85(17). May 2012.
Neural network interatomic potential for the phase change material GeTe [link]Paper   doi   link   bibtex  
  2011 (1)
Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles. Sosso, G. C.; Caravati, S.; Mazzarello, R.; and Bernasconi, M. Physical Review B, 83(13). April 2011.
Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles [link]Paper   doi   link   bibtex  
  2009 (2)
Vibrational properties of crystalline Sb2Te3 from first principles. Sosso, G C; Caravati, S; and Bernasconi, M Journal of Physics: Condensed Matter, 21(9): 095410. March 2009.
Vibrational properties of crystalline Sb2Te3 from first principles [link]Paper   doi   link   bibtex  
Vibrational properties of hexagonal Ge2Sb2Te5 from first principles. Sosso, G C; Caravati, S; Gatti, C; Assoni, S; and Bernasconi, M Journal of Physics: Condensed Matter, 21(24): 245401. June 2009.
Vibrational properties of hexagonal Ge2Sb2Te5 from first principles [link]Paper   doi   link   bibtex