2019
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Sosso, GC; Bernasconi, M Harnessing machine learning potentials to understand the functional properties of phase-change materials Journal Article MRS Bulletin, 44 (9), pp. 705-709, 2019. Links | BibTeX @article{HarnessingMLSosso2019,
title = {Harnessing machine learning potentials to understand the functional properties of phase-change materials},
author = {GC Sosso and M Bernasconi},
url = { https://doi.org/10.1557/mrs.2019.202
https://www.sossogroup.uk/wp-content/uploads/2019/11/harnessing_machine_learning_potentials_to_understand_the_functional_properties_of_phasechange_materials.pdf},
doi = {10.1557/mrs.2019.202},
year = {2019},
date = {2019-09-05},
journal = {MRS Bulletin},
volume = {44},
number = {9},
pages = {705-709},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Ishibe, T; Congdon, T; Stubbs, C; Hasan, M; Sosso, GC; Gibson, MI Enhancement of Macromolecular Ice Recrystallization Inhibition Activity by Exploiting Depletion Forces Journal Article ACS Macro Letters, 8 , pp. 1063-1067, 2019. Links | BibTeX @article{EnhancementIshibe2019,
title = {Enhancement of Macromolecular Ice Recrystallization Inhibition Activity by Exploiting Depletion Forces},
author = {T Ishibe and T Congdon and C Stubbs and M Hasan and GC Sosso and MI Gibson},
url = {https://pubs.acs.org/doi/abs/10.1021/acsmacrolett.9b00386
https://www.sossogroup.uk/wp-content/uploads/2019/11/macro_ice_inhibition_2019.pdf},
doi = {10.1021/acsmacrolett.9b00386},
year = {2019},
date = {2019-08-09},
journal = {ACS Macro Letters},
volume = {8},
pages = {1063-1067},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fitzner, Martin; Sosso, Gabriele C; Cox, Stephen J; Michaelides, Angelos Ice is born in low-mobility regions of supercooled liquid water Journal Article Proceedings of the National Academy of Sciences, pp. 201817135, 2019, ISSN: 0027-8424, 1091-6490. Links | BibTeX @article{fitzner_ice_2019,
title = {Ice is born in low-mobility regions of supercooled liquid water},
author = {Martin Fitzner and Gabriele C Sosso and Stephen J Cox and Angelos Michaelides},
url = {http://www.pnas.org/lookup/doi/10.1073/pnas.1817135116},
doi = {10.1073/pnas.1817135116},
issn = {0027-8424, 1091-6490},
year = {2019},
date = {2019-01-01},
urldate = {2019-01-31},
journal = {Proceedings of the National Academy of Sciences},
pages = {201817135},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Tribello, Gareth A; Consortium, The PLUMED Promoting transparency and reproducibility in enhanced molecular simulations Journal Article Nature Methods, 16 (8), pp. 670–673, 2019, ISSN: 1548-7105. Abstract | Links | BibTeX @article{bonomi_promoting_2019b,
title = {Promoting transparency and reproducibility in enhanced molecular simulations},
author = {Massimiliano Bonomi and Giovanni Bussi and Carlo Camilloni and Gareth A Tribello and The PLUMED Consortium},
url = {https://doi.org/10.1038/s41592-019-0506-8},
doi = {10.1038/s41592-019-0506-8},
issn = {1548-7105},
year = {2019},
date = {2019-01-01},
journal = {Nature Methods},
volume = {16},
number = {8},
pages = {670--673},
abstract = {The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations. |
2018
|
Pedevilla, Philipp; Fitzner, Martin; Sosso, Gabriele C; Michaelides, Angelos Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces Journal Article The Journal of Chemical Physics, 149 (7), pp. 072327, 2018, ISSN: 0021-9606. Links | BibTeX @article{pedevilla_heterogeneous_2018,
title = {Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces},
author = {Philipp Pedevilla and Martin Fitzner and Gabriele C Sosso and Angelos Michaelides},
url = {https://aip.scitation.org/doi/10.1063/1.5029336},
doi = {10.1063/1.5029336},
issn = {0021-9606},
year = {2018},
date = {2018-06-01},
urldate = {2018-06-28},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {7},
pages = {072327},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sosso, Gabriele C; Deringer, Volker L; Elliott, Stephen R; Csányi, Gábor Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials Journal Article Molecular Simulation, pp. 1–15, 2018, ISSN: 0892-7022, 1029-0435. Links | BibTeX @article{sosso_understanding_2018,
title = {Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials},
author = {Gabriele C Sosso and Volker L Deringer and Stephen R Elliott and Gábor Csányi},
url = {https://www.tandfonline.com/doi/full/10.1080/08927022.2018.1447107},
doi = {10.1080/08927022.2018.1447107},
issn = {0892-7022, 1029-0435},
year = {2018},
date = {2018-03-01},
urldate = {2018-04-16},
journal = {Molecular Simulation},
pages = {1--15},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sosso, Gabriele C; Whale, Thomas F; Holden, Mark A; Pedevilla, Philipp; Murray, Benjamin J; Michaelides, Angelos Unravelling the origins of ice nucleation on organic crystals Journal Article Chemical Science, 2018, ISSN: 2041-6520, 2041-6539. Links | BibTeX @article{sosso_unravelling_2018,
title = {Unravelling the origins of ice nucleation on organic crystals},
author = {Gabriele C Sosso and Thomas F Whale and Mark A Holden and Philipp Pedevilla and Benjamin J Murray and Angelos Michaelides},
url = {http://xlink.rsc.org/?DOI=C8SC02753F},
doi = {10.1039/C8SC02753F},
issn = {2041-6520, 2041-6539},
year = {2018},
date = {2018-01-01},
urldate = {2018-09-10},
journal = {Chemical Science},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Gabardi, Silvia; Sosso, Gabriele G; Behler, Joerg; Bernasconi, Marco Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations Journal Article Faraday Discussions, 2018, ISSN: 1359-6640, 1364-5498. Links | BibTeX @article{gabardi_priming_2018,
title = {Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations},
author = {Silvia Gabardi and Gabriele G Sosso and Joerg Behler and Marco Bernasconi},
url = {http://xlink.rsc.org/?DOI=C8FD00101D},
doi = {10.1039/C8FD00101D},
issn = {1359-6640, 1364-5498},
year = {2018},
date = {2018-01-01},
urldate = {2018-12-21},
journal = {Faraday Discussions},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Ansari, N; Dandekar, R; Caravati, S; Sosso, G C; Hassanali, A High and low density patches in simulated liquid water Journal Article The Journal of Chemical Physics, 149 (20), pp. 204507, 2018, ISSN: 0021-9606, 1089-7690. Links | BibTeX @article{ansari_high_2018,
title = {High and low density patches in simulated liquid water},
author = {N Ansari and R Dandekar and S Caravati and G C Sosso and A Hassanali},
url = {http://aip.scitation.org/doi/10.1063/1.5053559},
doi = {10.1063/1.5053559},
issn = {0021-9606, 1089-7690},
year = {2018},
date = {2018-01-01},
urldate = {2018-12-21},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {20},
pages = {204507},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2017
|
Bosoni, Emanuele; Sosso, Gabriele Cesare; Bernasconi, Marco Grüneisen parameters and thermal conductivity in the phase change compound GeTe Journal Article Journal of Computational Electronics, 16 (4), pp. 997–1002, 2017, ISSN: 1569-8025, 1572-8137. Links | BibTeX @article{bosoni_gruneisen_2017,
title = {Grüneisen parameters and thermal conductivity in the phase change compound GeTe},
author = {Emanuele Bosoni and Gabriele Cesare Sosso and Marco Bernasconi},
url = {http://link.springer.com/10.1007/s10825-017-1040-5},
doi = {10.1007/s10825-017-1040-5},
issn = {1569-8025, 1572-8137},
year = {2017},
date = {2017-12-01},
urldate = {2018-04-16},
journal = {Journal of Computational Electronics},
volume = {16},
number = {4},
pages = {997--1002},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fitzner, Martin; Sosso, Gabriele C; Pietrucci, Fabio; Pipolo, Silvio; Michaelides, Angelos Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation Journal Article Nature Communications, 8 (1), 2017, ISSN: 2041-1723. Links | BibTeX @article{fitzner_pre-critical_2017,
title = {Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation},
author = {Martin Fitzner and Gabriele C Sosso and Fabio Pietrucci and Silvio Pipolo and Angelos Michaelides},
url = {http://www.nature.com/articles/s41467-017-02300-x},
doi = {10.1038/s41467-017-02300-x},
issn = {2041-1723},
year = {2017},
date = {2017-12-01},
urldate = {2018-04-16},
journal = {Nature Communications},
volume = {8},
number = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Tribello, Gareth A; Giberti, Federico; Sosso, Gabriele C; Salvalaglio, Matteo; Parrinello, Michele Analyzing and Driving Cluster Formation in Atomistic Simulations Journal Article Journal of Chemical Theory and Computation, 13 (3), pp. 1317–1327, 2017, ISSN: 1549-9618, 1549-9626. Links | BibTeX @article{tribello_analyzing_2017,
title = {Analyzing and Driving Cluster Formation in Atomistic Simulations},
author = {Gareth A Tribello and Federico Giberti and Gabriele C Sosso and Matteo Salvalaglio and Michele Parrinello},
url = {http://pubs.acs.org/doi/10.1021/acs.jctc.6b01073},
doi = {10.1021/acs.jctc.6b01073},
issn = {1549-9618, 1549-9626},
year = {2017},
date = {2017-01-01},
urldate = {2018-04-16},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
number = {3},
pages = {1317--1327},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Gabardi, S; Baldi, E; Bosoni, E; Campi, D; Caravati, S; Sosso, G C; Behler, J; Bernasconi, M Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires Journal Article The Journal of Physical Chemistry C, 121 (42), pp. 23827–23838, 2017, ISSN: 1932-7447, 1932-7455. Links | BibTeX @article{gabardi_atomistic_2017,
title = {Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires},
author = {S Gabardi and E Baldi and E Bosoni and D Campi and S Caravati and G C Sosso and J Behler and M Bernasconi},
url = {http://pubs.acs.org/doi/10.1021/acs.jpcc.7b09862},
doi = {10.1021/acs.jpcc.7b09862},
issn = {1932-7447, 1932-7455},
year = {2017},
date = {2017-01-01},
urldate = {2018-04-16},
journal = {The Journal of Physical Chemistry C},
volume = {121},
number = {42},
pages = {23827--23838},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fitzner, Martin; Joly, Laurent; Ma, Ming; Sosso, Gabriele C; Zen, Andrea; Michaelides, Angelos Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces Journal Article The Journal of Chemical Physics, 147 (12), pp. 121102, 2017, ISSN: 0021-9606, 1089-7690. Links | BibTeX @article{fitzner_communication:_2017,
title = {Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces},
author = {Martin Fitzner and Laurent Joly and Ming Ma and Gabriele C Sosso and Andrea Zen and Angelos Michaelides},
url = {http://aip.scitation.org/doi/10.1063/1.4997698},
doi = {10.1063/1.4997698},
issn = {0021-9606, 1089-7690},
year = {2017},
date = {2017-01-01},
urldate = {2018-04-16},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {12},
pages = {121102},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Shephard, Jacob J; Ling, Sanliang; Sosso, Gabriele C; Michaelides, Angelos; Slater, Ben; Salzmann, Christoph G Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Journal Article The Journal of Physical Chemistry Letters, 8 (7), pp. 1645–1650, 2017, ISSN: 1948-7185. Links | BibTeX @article{shephard_is_2017,
title = {Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway?},
author = {Jacob J Shephard and Sanliang Ling and Gabriele C Sosso and Angelos Michaelides and Ben Slater and Christoph G Salzmann},
url = {http://pubs.acs.org/doi/10.1021/acs.jpclett.7b00492},
doi = {10.1021/acs.jpclett.7b00492},
issn = {1948-7185},
year = {2017},
date = {2017-01-01},
urldate = {2018-04-16},
journal = {The Journal of Physical Chemistry Letters},
volume = {8},
number = {7},
pages = {1645--1650},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sosso, Gabriele Cesare; Caravati, Sebastiano; Rotskoff, Grant; Vaikuntanathan, Suriyanarayan; Hassanali, Ali On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water Journal Article The Journal of Physical Chemistry A, 121 (1), pp. 370–380, 2017, ISSN: 1089-5639, 1520-5215. Links | BibTeX @article{sosso_role_2017,
title = {On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water},
author = {Gabriele Cesare Sosso and Sebastiano Caravati and Grant Rotskoff and Suriyanarayan Vaikuntanathan and Ali Hassanali},
url = {http://pubs.acs.org/doi/10.1021/acs.jpca.6b11168},
doi = {10.1021/acs.jpca.6b11168},
issn = {1089-5639, 1520-5215},
year = {2017},
date = {2017-01-01},
urldate = {2018-04-16},
journal = {The Journal of Physical Chemistry A},
volume = {121},
number = {1},
pages = {370--380},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Tribello, Gareth A; Giberti, Federico; Sosso, Gabriele C; Salvalaglio, Matteo; Parrinello, Michele Analyzing and Driving Cluster Formation in Atomistic Simulations Journal Article Journal of chemical theory and computation, 13 (3), pp. 1317–1327, 2017. BibTeX @article{tribello2017analyzing,
title = {Analyzing and Driving Cluster Formation in Atomistic Simulations},
author = {Gareth A Tribello and Federico Giberti and Gabriele C Sosso and Matteo Salvalaglio and Michele Parrinello},
year = {2017},
date = {2017-01-01},
journal = {Journal of chemical theory and computation},
volume = {13},
number = {3},
pages = {1317--1327},
publisher = {American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Shephard, Jacob J; Ling, Sanliang; Sosso, Gabriele C; Michaelides, Angelos; Slater, Ben; Salzmann, Christoph G Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Journal Article The Journal of Physical Chemistry Letters, 8 (7), pp. 1645–1650, 2017. BibTeX @article{shephard2017high,
title = {Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway?},
author = {Jacob J Shephard and Sanliang Ling and Gabriele C Sosso and Angelos Michaelides and Ben Slater and Christoph G Salzmann},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Physical Chemistry Letters},
volume = {8},
number = {7},
pages = {1645--1650},
publisher = {American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Bosoni, Emanuele; Sosso, Gabriele Cesare; Bernasconi, Marco Grüneisen parameters and thermal conductivity in the phase change compound GeTe Journal Article Journal of Computational Electronics, 16 (4), pp. 997–1002, 2017. BibTeX @article{bosoni2017gruneisen,
title = {Grüneisen parameters and thermal conductivity in the phase change compound GeTe},
author = {Emanuele Bosoni and Gabriele Cesare Sosso and Marco Bernasconi},
year = {2017},
date = {2017-01-01},
journal = {Journal of Computational Electronics},
volume = {16},
number = {4},
pages = {997--1002},
publisher = {Springer US},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fitzner, Martin; Joly, Laurent; Ma, Ming; Sosso, Gabriele C; Zen, Andrea; Michaelides, Angelos Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces Journal Article The Journal of Chemical Physics, 147 (12), pp. 121102, 2017. BibTeX @article{fitzner2017communication,
title = {Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces},
author = {Martin Fitzner and Laurent Joly and Ming Ma and Gabriele C Sosso and Andrea Zen and Angelos Michaelides},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {12},
pages = {121102},
publisher = {AIP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Gabardi, S; Baldi, E; Bosoni, E; Campi, D; Caravati, S; Sosso, GC; Behler, J; Bernasconi, M Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires Journal Article The Journal of Physical Chemistry C, 121 (42), pp. 23827–23838, 2017. BibTeX @article{gabardi2017atomistic,
title = {Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires},
author = {S Gabardi and E Baldi and E Bosoni and D Campi and S Caravati and GC Sosso and J Behler and M Bernasconi},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {121},
number = {42},
pages = {23827--23838},
publisher = {American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fitzner, Martin; Sosso, Gabriele C; Pietrucci, Fabio; Pipolo, Silvio; Michaelides, Angelos Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation Journal Article Nature Communications, 8 (1), pp. 2257, 2017. BibTeX @article{fitzner2017pre,
title = {Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation},
author = {Martin Fitzner and Gabriele C Sosso and Fabio Pietrucci and Silvio Pipolo and Angelos Michaelides},
year = {2017},
date = {2017-01-01},
journal = {Nature Communications},
volume = {8},
number = {1},
pages = {2257},
publisher = {Nature Publishing Group},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
