@article{nokey,

title = {Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths},

author = {Ziad Fakhoury, Gabriele C. Sosso, Scott Habershon},

url = {https://sossogroup.uk/wp-content/uploads/2024/09/fakhoury-et-al-2024-contact-map-driven-exploration-of-heterogeneous-protein-folding-paths.pdf},

doi = {10.1021/acs.jctc.4c00878},

year  = {2024},

date = {2024-09-04},

urldate = {2024-09-04},

journal = {Journal of Computational and Theoretical Chemistry},

abstract = {We have recently shown how physically realizable protein-folding pathways can be generated using directed walks in the space of inter-residue contact-maps; combined with a back-transformation to move from protein contact-maps to Cartesian coordinates, we have demonstrated how this approach can generate protein-folding trajectory ensembles without recourse to molecular dynamics. In this article, we demonstrate that this framework can be used to study a challenging protein-folding problem that is known to exhibit two different folding paths which were previously identified through molecular dynamics simulation at several different temperatures. From the viewpoint of protein-folding mechanism prediction, this particular problem is extremely challenging to address, specifically involving folding to an identical nontrivial compact native structure along distinct pathways defined by heterogeneous secondary structural elements. Here, we show how our previously reported contact-map-based protein-folding strategy can be significantly enhanced to enable accurate and robust prediction of heterogeneous folding paths by (i) introducing a novel topologically informed metric for comparing two protein contact maps, (ii) reformulating our graph-represented folding path generation, and (iii) introducing a new and more reliable structural back-mapping algorithm. These changes improve the reliability of generating structurally sound folding intermediates and dramatically decrease the number of physically irrelevant folding intermediates generated by our previous simulation strategy. Most importantly, we demonstrate how our enhanced folding algorithm can successfully identify the alternative folding mechanisms of a multifolding-pathway protein, in line with direct molecular dynamics simulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unravelling  the  Interactions  Between  Small  Molecules  and  Liposomal Bilayers via Molecular Dynamics and  Thermodynamic Modelling},

author = {Christopher M. Miles, Shane Cullen, Hussein Kenaan, Wenjie Gu, Gavin P. Andrews, Gabriele C. Sosso, Yiwei Tian},

url = {https://sossogroup.uk/wp-content/uploads/2024/07/Text-2.pdf},

doi = {https://doi.org/10.1016/j.ijpharm.2024.124367},

year  = {2024},

date = {2024-06-17},

urldate = {2024-06-17},

journal = {International Journal of Pharmaceutics},

keywords = {},

pubstate = {forthcoming},

tppubtype = {article}

}

@article{Blow2023Ammonium,

title = {Understanding the impact of ammonium ion substitions on heterogeneous ice nucleation},

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

url = {https://sossogroup.uk/wp-content/uploads/2023/07/Blow2023Ammonium.pdf},

doi = {10.1039/D3FD00097D},

year  = {2023},

date = {2023-09-26},

urldate = {2023-09-26},

journal = {Faraday Discussions},

keywords = {},

pubstate = {forthcoming},

tppubtype = {article}

}

@article{Barnard2023Stability,

title = {Combining machine learning and molecular simulations to predict the stability of amorphous drugs},

author = {T Barnard and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2023/09/Barnard2023Stability.pdf},

doi = {10.1063/5.0156222},

year  = {2023},

date = {2023-06-08},

journal = {The Journal of Chemical Physics},

volume = {159},

number = {1},

pages = {014503},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Blow2023Interplayb,

title = {Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation},

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

url = {https://sossogroup.uk/wp-content/uploads/2023/06/Blow2023FFSInterfaces.pdf},

doi = {10.1063/5.0152343},

year  = {2023},

date = {2023-06-01},

journal = {The Journal of Chemical Physics},

volume = {158},

number = {22},

pages = {224102},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Fkhoury2023ProteinFolding,

title = {Generating protein folding trajectories using contact-map-driven directed walks},

author = {Z Fakhoury and GC Sosso and S Habershon},

url = {https://sossogroup.uk/wp-content/uploads/2023/04/Fakhoury2023ProteinFolding.pdf},

doi = {10.1021/acs.jcim.3c00023},

year  = {2023},

date = {2023-04-03},

urldate = {2023-04-03},

journal = {Journal of Chemical Information and Modeling},

volume = {63},

number = {7},

pages = {2181--2195},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gonzalez-Jimenez2023Boson,

title = {Understanding the emergence of the boson peak in molecular glasses},

author = {M González-Jiménez and T Barnard and BA Russell and NV Tukachev and U Javornik and L-A Hayes and AJ Farrell and S Guinane and HM Senn and AJ Smith and M Wilding and G Mali and M Nakano and Y Miyazaki and P McMillan and GC Sosso and K Wynne},

url = {https://sossogroup.uk/wp-content/uploads/2023/01/Gonzalez-Jimenez2023Boson.pdf},

doi = {10.1038/s41467-023-35878-6},

year  = {2023},

date = {2023-01-13},

urldate = {2023-01-13},

journal = {Nature Communications},

volume = {14},

number = {1},

pages = {1--11},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barnard2022GAPredictive,

title = {Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor},

author = {T Barnard and S Tseng and JP Darby and AP Bartók and A Broo and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2022/11/Barnard2022GAPredictive.pdf},

doi = {10.1039/d2me00149g},

year  = {2022},

date = {2022-11-03},

urldate = {2022-11-23},

journal = {Molecular Systems Design & Engineering},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Warren2022Minimalisticb,

title = {Minimalistic ice recrystallisation inhibitors based on phenylalanine},

author = {MT Warren and I Galpin and M Hasan and SA Hindmarsh and JD Padrnos and C Edwards-Gayle and RT Mathers and DJ Adams and GC Sosso and MI Gibson },

url = {https://sossogroup.uk/wp-content/uploads/2022/06/Warren2022Minimalistic.pdf},

doi = {10.1039/D2CC02531K},

year  = {2022},

date = {2022-08-20},

urldate = {2022-08-20},

journal = {Chemical Communications},

volume = {58},

number = {55},

pages = {7658--7661},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sosso2022Structural,

title = {The role of structural order in heterogeneous ice nucleation},

author = {GC Sosso and Sudera P and AT Backes and TF Whale and J Fröhlich-Nowoisky and M Bonn and A Michaelides and EHG Backus},

url = {https://sossogroup.uk/wp-content/uploads/2022/04/StructuralOrderIceNucleation.pdf},

doi = {10.1039/D1SC06338C},

year  = {2022},

date = {2022-04-08},

journal = {Chemical Science},

volume = {13},

issue = {17},

pages = {5014-5026},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Warren22IRI,

title = {Ice recrystallization inhibition by amino acids: the curious case of alpha- and beta-alanine},

author = {MT Warren and I Galpin and F Bachtiger and MI Gibson and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2022/03/IRIbyAminoAcidsWarren.pdf},

doi = {10.1021/acs.jpclett.1c04080},

year  = {2022},

date = {2022-03-03},

journal = {The Journal of Physical Chemistry Letters},

volume = {13},

number = {9},

pages = {2237-2244},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Miles22Lipid,

title = {Lipid bilayers as potential ice nucleating agents},

author = {CM Miles and P-C Hsu and AM Dixon and S Khalid and GC Sosso},

url = {https://sossogroup.uk/wp-content/uploads/2022/03/lipid_bilayers_as_potential_ice_nucleating_agents.pdf},

doi = {10.1039/D1CP05465A},

year  = {2022},

date = {2022-03-01},

urldate = {2022-03-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

issue = {11},

pages = {6476-6491},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gasparotto22Interfaces,

title = {How do interfaces alter the dynamics of supercooled water?},

author = {P Gasparotto and M Fitzner and SJ Cox and GC Sosso and A Michaelides},

url = {https://sossogroup.uk/wp-content/uploads/2022/03/HowdoInterfactesAlterDynamicsofSupercooledWater.pdf},

doi = {10.1039/D2NR00387B},

year  = {2022},

date = {2022-02-28},

journal = {Nanoscale},

volume = {14},

issue = {11},

pages = {4254-4262},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Herlihy21Recovering,

title = {Recovering local structure information from high-pressure total scattering experiments},

author = {A Herlihy and HS Geddes and GC Sosso and CL Bull and CK Ridley and AL Goodwin and MS Senn and NP Funnell},

url = {https://sossogroup.uk/wp-content/uploads/2021/12/kc5131.pdf},

doi = {10.1107/S1600576721009420},

year  = {2021},

date = {2021-09-09},

urldate = {2021-09-09},

journal = {Journal of Applied Crystallography},

volume = {54},

number = {6},

pages = {1546-1554},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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{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{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{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{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{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{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{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{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{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}

}

@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{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{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{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{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{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{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{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{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{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{sosso_ice_2016,

title = {Ice formation on kaolinite: Insights from molecular dynamics simulations},

author = {Gabriele C Sosso and Gareth A Tribello and Andrea Zen and Philipp Pedevilla and Angelos Michaelides},

url = {http://aip.scitation.org/doi/10.1063/1.4968796},

doi = {10.1063/1.4968796},

issn = {0021-9606, 1089-7690},

year  = {2016},

date = {2016-12-01},

urldate = {2018-04-16},

journal = {The Journal of Chemical Physics},

volume = {145},

number = {21},

pages = {211927},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sosso2016role,

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},

year  = {2016},

date = {2016-01-01},

journal = {The Journal of Physical Chemistry A},

volume = {121},

number = {1},

pages = {370--380},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sosso2016ice,

title = {Ice formation on kaolinite: Insights from molecular dynamics simulations},

author = {Gabriele C Sosso and Gareth A Tribello and Andrea Zen and Philipp Pedevilla and Angelos Michaelides},

year  = {2016},

date = {2016-01-01},

journal = {The Journal of Chemical Physics},

volume = {145},

number = {21},

pages = {211927},

publisher = {AIP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sosso2016microscopic,

title = {Microscopic mechanism and kinetics of ice formation at complex interfaces: Zooming in on kaolinite},

author = {Gabriele C Sosso and Tianshu Li and Davide Donadio and Gareth A Tribello and Angelos Michaelides},

year  = {2016},

date = {2016-01-01},

journal = {The journal of physical chemistry letters},

volume = {7},

number = {13},

pages = {2350--2355},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sosso2016crystal,

title = {Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations},

author = {Gabriele C Sosso and Ji Chen and Stephen J Cox and Martin Fitzner and Philipp Pedevilla and Andrea Zen and Angelos Michaelides},

year  = {2016},

date = {2016-01-01},

journal = {Chemical reviews},

volume = {116},

number = {12},

pages = {7078--7116},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}