@article{Blow2021Nucleation,

title = {The seven deadly sins: When computing crystal nucleation rates, the devil is in the details},

author = {KE Blow and D Quigley and GC Sosso },

url = {https://sossogroup.uk/wp-content/uploads/2021/07/Blow2021Nucelation.pdf},

doi = {10.1063/5.0055248},

year  = {2021},

date = {2021-07-22},

journal = {The Journal of Chemical Physics},

volume = {155},

number = {4},

pages = {040901},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Stevens2021Minimalistic,

title = {A minimalistic cyclic ice-binding peptide from phage display},

author = {CA Stevens and F Bachtiger and X-D Kong and LA Abriata and GC Sosso and MI Gibson and H-A Klok},

url = {https://sossogroup.uk/wp-content/uploads/2021/05/s41467-021-22883-w.pdf},

doi = {0.1038/s41467-021-22883-w},

year  = {2021},

date = {2021-05-11},

journal = {Nature Communications},

volume = {12},

pages = {2675},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wang2021Kinetics,

title = {Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries},

author = {L Wang and J Chen and SJ Cox and L Liu and GC Sosso and N Li and P Gao and A Michaelides and E Wang and X Bai},

url = {https://sossogroup.uk/wp-content/uploads/2021/05/PhysRevLett.126.136001.pdf},

doi = {10.1103/PhysRevLett.126.136001},

year  = {2021},

date = {2021-03-29},

journal = {Physical Review Letters},

volume = {126},

number = {13},

pages = {136001},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mistry2021Modelling,

title = {Modelling the interactions and diffusion of NO in amorphous SiO2},

author = {MV Mistry and J Cottom and K Patel and AL Shluger and GC Sosso and G Pobegen},

url = {https://sossogroup.uk/wp-content/uploads/2021/01/NO_in_amorphous_SiO2.pdf},

doi = {10.1088/1361-651X/abdc69},

year  = {2021},

date = {2021-03-11},

journal = {Modelling and Simulation in Materials Science and Engineering},

volume = {29},

number = {3},

pages = {035008},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bachtiger2021PVA,

title = {The atomistic details of the ice recrystallisation inhibition activity of PVA.},

author = {F Bachtiger and TR Congdon and C Stubbs and MI Gibson and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2021/03/AtomisticPVASosso.pdf},

doi = {0.1038/s41467-021-21717-z},

year  = {2021},

date = {2021-02-26},

journal = {Nature Communications},

volume = {12},

number = {1323},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lawrence2020Combining,

title = {Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding},

author = {J Lawrence and GC Sosso and L Đorđević and H Pinfold and D Bonifazi and G Constantini},

url = {https://sossogroup.uk/wp-content/uploads/2020/05/STM_Halogen.pdf},

doi = {10.1038/s41467-020-15898-2},

year  = {2020},

date = {2020-04-30},

journal = {Nature Communications},

volume = {11},

pages = {2103},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ansari2020Insights,

title = {Insights into the Emerging Networks of Voids in Simulated Supercooled Water},

author = {N Ansari and B Onat and GC Sosso and A Hassanali},

url = {https://sossogroup.uk/wp-content/uploads/2020/03/acs.jpcb_.9b10144.pdf},

doi = {10.1021/acs.jpcb.9b10144},

year  = {2020},

date = {2020-02-07},

journal = {The Journal of Physical Chemistry B},

volume = {124},

number = {11},

pages = {2180-2190},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DrugDesign2020Barnard,

title = {Less may be more: an informed reflection on molecular descriptors for drug design and discovery},

author = {T Barnard and H Hagan and S Tseng and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2019/11/MolecularDescriptorsDrugDesignDiscovery.pdf},

doi = {10.1039/C9ME00109C},

year  = {2020},

date = {2020-01-12},

journal = {Molecular Systems Design and Engineering},

volume = {5},

pages = {317-329},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bosoni2020GeTeNanowires,

title = {Atomistic simulations of thermal conductivity in GeTe nanowires},

author = {E Bosoni and D Campi and D Donadio and G C Sosso and J Behler and M Bernasconi },

url = {https://sossogroup.uk/wp-content/uploads/2019/11/Bosoni_2020_J._Phys._D3A_Appl._Phys._53_054001.pdf},

doi = {10.1088/1361-6463/ab5478},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Physics D: Applied Physics},

volume = {53},

pages = {054001},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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://soss-2fcc96.ingress-alpha.easywp.com/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}

}

@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://soss-2fcc96.ingress-alpha.easywp.com/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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}