Highlights
January 17, 2023
Understanding the Emergence of the Boson Peak in Molecular Glasses
Nature Communications
Just accepted
DOI: 10.1038/s41467-023-35878-6
The boson peak is a fundamental, very unique feature of glassy materials. As such, people have been arguing about the actual origin of the boson peak for many years indeed. In this work, spearheaded by Klaas Wynne (Glasgow University) and featuring molecular simulations by our very own Trent Barnard (amongst a real arsenal of other techniques), we pinpoint the emergence of specific structural features as the motivation behind the occurrence of the boson peak – at least in this class of molecular glasses! Understanding the boson peak in general terms is still very much an ongoing quest, but with this work, now published in Nature Communications (https://www.nature.com/articles/s41467-023-35878-6) we have provided an important piece of the puzzle. Check it out here.
November 21, 2022
Levering Genetic Algorithms to Maximise the Predictive Capabilities of the SOAP Descriptor
Molecular Systems Design and Engineering
Just accepted
In this collaboration with AstraZeneca, James Darby in Cambridge, and Warwick's Albert Bartók-Partay, we explore the capabilities of genetic algorithms (GAs) when used to optimise the hyperparameters of the popular SOAP descriptor. SOAPs are a commonly used method to encode atomic local environments, with good performance over a wide range of materials. We show that by using our genetic algorithm package (available at https://github.com/gcsosso/SOAP_GAS) the predictive capabilities of SOAPs are improved for a variety of datasets. There were notable improvements when predicting the solubility of molecules in a prototypical molecular database for drug design, and when predicting the polarizability of the QM7b dataset. We also showcase the improvements on both optimisation speed and quality of our GA when compared to the more commonly used random grid search. Have a look at the paper online or grab a pdf here.
June 30, 2022
Minimalistic ice recrystallisation inhibitors based on phenylalanine
Chemical Communications
Just published
The second instalment of our work amino acids, this paper introduces phenylalanine as a minimalistic, yet potent, ice growth inhibitor. We explore the structure-function relationships in a panel of phenylalanine derivatives, revealing the importance of both hydrophobic and hydrophilic regions and a possible role of self-assembly in ice growth inhibition. Have a look at the paper online or grab a pdf here.
April 25, 2022
The role of structural order in heterogeneous ice nucleation
Chemical Science
Just published
It took some six years for this paper to eventually see the light of day - but it was worth it.
Titled: "The role of structural order in heterogeneous ice nucleation" and published in Chemical Science, this work is a testament to a massive collaborative effort that involved myself (when I was working Angelos Michaelides at UCL, now Cambridge) and a stellar team at the Max Plank in Mainz (Ellen Backus is now in Wien), in addition to our very own Tom Whale (in Leeds at the time).
In a nutshell, with this paper we tried to look at the same thing, cholesterol, in different forms, from crystals to more-or-less disordered monolayers, and get an idea of how well these different forms nucleate ice. This is important for a number of reasons: a fundamental one is that it is usually very hard to isolate the effect of structural disorder on ice nucleation. A more practical one is that cholesterol is part of our own cell membranes - hence it is quite key to investigate what does it do to water and ice. Yet another piece of the puzzle, we think, but this is a long road. Have a look at the paper online or grab a pdf here.
March 11, 2022
How do Interfaces Alter the Dynamics of Supercooled Water?
Nanoscale
Just published
It was somewhere in Switzerland (some 10 years ago?), during a conference featuring excellent food, loads of snow, some newly found colleagues who I still call friends and - incidentally - some interesting science as well, when the concept of dynamical heterogeneity (DH) was first pitched to me (by a certain Emanuela del Gado, now at Georgetown University). This paper, to which I only marginally contributed to, represents the very latest chapter of my DH saga (very much still ongoing, fear not!). I am very grateful to Piero (Gasparotto, who led this), Martin (Fitzner), Steve (Cox) and the ICE group at Cambridge for doing all the hard work and for persevering along what was a fairly rocky road. But we did it, and I love this work. It poses interesting questions for the future, and I can only hope to be a part of the team that is going to be answering those in the near future. DH is fun. And it matters. And it also allows for very snazzy figures. Have a look at the paper online or grab a pdf here
March 11, 2022
Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine
The Journal of Physical Chemistry Letters
Just accepted
DOI:10.1021/acs.jcplett.1c04080
In this work, we report the discovery that the amino acid alpha-alanine - a natural building block of proteins - can inhibit ice recrystallisation (growth) at low millimolar concentrations. To understand how this process works at the molecular level, we combined experimental and computational approaches to measure and simulate the growth of ice in the presence of alpha-alanine or beta-alanine. Despite having the same atomic composition as alpha-alanine, beta-alanine does not inhibit ice growth, making for a puzzling case study on this topic. We traced the inhibition activity of alpha-alanine to its ability to resist becoming overgrown by the growing ice front, characterised by its unfavourable fit within the ice lattice. These results represent a key contribution to our growing understanding of ice recrystallisation inhibition and may translate into improved cryopreservation practices. Have a look at the paper online or grab a pdf here.
March 8, 2022
Lipid Bilayers as Potential Ice Nucleating Agents
Physical Chemistry Chemical Physics
Just accepted
This paper is about whether cellular membranes could be responsible for facilitating the ice nucleation process, and what characteristics would make them good or bad ice nucleating agents. We simulated several phospholipids and lipopolysaccharide bilayers at the interface with supercooled liquid water. A bilayer's ability to act as an ice nucleating agent is complex, with both chemical and structural factors of relevance. Such bilayers appear to act as ice nucleating agents, although other impurities likely also play a role in initiating extracellular ice nucleation. These findings represent a first attempt to pinpoint the origin of extracellular ice nucleation, with important implications for the cryopreservation process. Have a look at the paper online or grab a pdf here.
December 13, 2021
Recovering Local Structure Information from High-Pressure Total Scattering Experiments
Journal of Applied Crystallography
Just published
This work is all about disordered phases at very high pressures. Specifically, a dream team of experimentalists (including our very own Mark Senn from Warwick Chemistry) came up with a clever way to subtract the pair correlation functions of the pressure-transmitting medium (that is, the liquid that is used in experiments to transmit the applied pressure to the actual sample) from those of the material of interest. We only played a little role in this, by providing the pair correlation functions of methanol/ethanol mixtures via molecular dynamics simulations at various pressures. It was great to see our numbers put into the experimental context! Have a look at the paper online or grab a pdf here.
July 22, 2021
The Seven Deadly Sins: When Computing Crystal Nucleation Rates, the Devil is in the Details
Journal of Chemical Physics
Just published
In this paper (chosen as an "Editor's Pick"), we discuss the many different pitfalls that computation of crystal nucleation rates can fall into. Perhaps unsurprisingly, there are rather a lot! Hopefully these are lessons that we all (ourselves included) can learn from. Have a look at the paper online or grab a .pdf.
May 25, 2021
A Minimalistic Cyclic Ice-binding Peptide from Phage Display
Nature Communications
Just published
DOI: 10.1038/s41467-021-22883-w
In this collaboration with EPFL, Switzerland and the Gibson group here at Warwick, billions of potential ice-binding peptides were screened using phage display - using a virus to generate loads of peptides and isolating those which display ice-binding activity.
We then used molecular dynamics to investigate exactly how discovered peptides bind to ice, allowing us to probe how structural differences affect ice-binding activity. Screening billions of peptides, and investigating binding activity - exciting stuff! Have a look at the paper online or grab a .pdf. The University of Warwick press release can be found here.
Full Publications List
2023
González-Jiménez, M; Barnard, T; Russell, BA; Tukachev, NV; Javornik, U; Hayes, L-A; Farrell, AJ; Guinane, S; Senn, HM; Smith, AJ; Wilding, M; Mali, G; Nakano, M; Miyazaki, Y; McMillan, P; Sosso, GC; Wynne, K
Understanding the emergence of the boson peak in molecular glasses Journal Article
In: Nature Communications, vol. 14, no. 1, pp. 1–11, 2023.
@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}
}
2022
Barnard, T; Tseng, S; Darby, JP; Bartók, AP; Broo, A; Sosso, GC
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor Journal Article
In: Molecular Systems Design & Engineering, 2022.
@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}
}
Warren, MT; Galpin, I; Hasan, M; Hindmarsh, SA; Padrnos, JD; Edwards-Gayle, C; Mathers, RT; Adams, DJ; Sosso, GC; Gibson, MI
Minimalistic ice recrystallisation inhibitors based on phenylalanine Journal Article
In: Chemical Communications, vol. 58, no. 55, pp. 7658–7661, 2022.
@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}
}
Sosso, GC; P, Sudera; Backes, AT; Whale, TF; Fröhlich-Nowoisky, J; Bonn, M; Michaelides, A; Backus, EHG
The role of structural order in heterogeneous ice nucleation Journal Article
In: Chemical Science, vol. 13, iss. 17, pp. 5014-5026, 2022.
@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}
}
Warren, MT; Galpin, I; Bachtiger, F; Gibson, MI; Sosso, GC
Ice recrystallization inhibition by amino acids: the curious case of alpha- and beta-alanine Journal Article
In: The Journal of Physical Chemistry Letters, vol. 13, no. 9, pp. 2237-2244, 2022.
@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}
}
Miles, CM; Hsu, P-C; Dixon, AM; Khalid, S; Sosso, GC
Lipid bilayers as potential ice nucleating agents Journal Article
In: Physical Chemistry Chemical Physics, vol. 24, iss. 11, pp. 6476-6491, 2022.
@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}
}
Gasparotto, P; Fitzner, M; Cox, SJ; Sosso, GC; Michaelides, A
How do interfaces alter the dynamics of supercooled water? Journal Article
In: Nanoscale, vol. 14, iss. 11, pp. 4254-4262, 2022.
@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}
}
2021
Herlihy, A; Geddes, HS; Sosso, GC; Bull, CL; Ridley, CK; Goodwin, AL; Senn, MS; Funnell, NP
Recovering local structure information from high-pressure total scattering experiments Journal Article
In: Journal of Applied Crystallography, vol. 54, no. 6, pp. 1546-1554, 2021.
@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}
}
Blow, KE; Quigley, D; Sosso, GC
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details Journal Article
In: The Journal of Chemical Physics, vol. 155, no. 4, pp. 040901, 2021.
@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}
}
Stevens, CA; Bachtiger, F; Kong, X-D; Abriata, LA; Sosso, GC; Gibson, MI; Klok, H-A
A minimalistic cyclic ice-binding peptide from phage display Journal Article
In: Nature Communications, vol. 12, pp. 2675, 2021.
@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}
}
Wang, L; Chen, J; Cox, SJ; Liu, L; Sosso, GC; Li, N; Gao, P; Michaelides, A; Wang, E; Bai, X
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries Journal Article
In: Physical Review Letters, vol. 126, no. 13, pp. 136001, 2021.
@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}
}
Mistry, MV; Cottom, J; Patel, K; Shluger, AL; Sosso, GC; Pobegen, G
Modelling the interactions and diffusion of NO in amorphous SiO2 Journal Article
In: Modelling and Simulation in Materials Science and Engineering, vol. 29, no. 3, pp. 035008, 2021.
@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}
}
Bachtiger, F; Congdon, TR; Stubbs, C; Gibson, MI; Sosso, GC
The atomistic details of the ice recrystallisation inhibition activity of PVA. Journal Article
In: Nature Communications, vol. 12, no. 1323, 2021.
@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}
}
2020
Lawrence, J; Sosso, GC; Đorđević, L; Pinfold, H; Bonifazi, D; Constantini, G
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding Journal Article
In: Nature Communications, vol. 11, pp. 2103, 2020.
@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}
}
Ansari, N; Onat, B; Sosso, GC; Hassanali, A
Insights into the Emerging Networks of Voids in Simulated Supercooled Water Journal Article
In: The Journal of Physical Chemistry B, vol. 124, no. 11, pp. 2180-2190, 2020.
@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}
}
Barnard, T; Hagan, H; Tseng, S; Sosso, GC
Less may be more: an informed reflection on molecular descriptors for drug design and discovery Journal Article
In: Molecular Systems Design and Engineering, vol. 5, pp. 317-329, 2020.
@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}
}
Bosoni, E; Campi, D; Donadio, D; Sosso, G C; Behler, J; Bernasconi, M
Atomistic simulations of thermal conductivity in GeTe nanowires Journal Article
In: Journal of Physics D: Applied Physics, vol. 53, pp. 054001, 2020.
@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}
}
2019
Sosso, GC; Bernasconi, M
Harnessing machine learning potentials to understand the functional properties of phase-change materials Journal Article
In: MRS Bulletin, vol. 44, no. 9, pp. 705-709, 2019.
@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}
}
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
In: ACS Macro Letters, vol. 8, pp. 1063-1067, 2019.
@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}
}
Fitzner, Martin; Sosso, Gabriele C; Cox, Stephen J; Michaelides, Angelos
Ice is born in low-mobility regions of supercooled liquid water Journal Article
In: Proceedings of the National Academy of Sciences, pp. 201817135, 2019, ISSN: 0027-8424, 1091-6490.
@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
In: Nature Methods, vol. 16, no. 8, pp. 670–673, 2019, ISSN: 1548-7105.
@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}
}
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
In: The Journal of Chemical Physics, vol. 149, no. 7, pp. 072327, 2018, ISSN: 0021-9606.
@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
In: Molecular Simulation, pp. 1–15, 2018, ISSN: 0892-7022, 1029-0435.
@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
In: Chemical Science, 2018, ISSN: 2041-6520, 2041-6539.
@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
In: Faraday Discussions, 2018, ISSN: 1359-6640, 1364-5498.
@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
In: The Journal of Chemical Physics, vol. 149, no. 20, pp. 204507, 2018, ISSN: 0021-9606, 1089-7690.
@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
In: Journal of Computational Electronics, vol. 16, no. 4, pp. 997–1002, 2017, ISSN: 1569-8025, 1572-8137.
@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
In: Nature Communications, vol. 8, no. 1, 2017, ISSN: 2041-1723.
@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
In: Journal of Chemical Theory and Computation, vol. 13, no. 3, pp. 1317–1327, 2017, ISSN: 1549-9618, 1549-9626.
@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
In: The Journal of Physical Chemistry C, vol. 121, no. 42, pp. 23827–23838, 2017, ISSN: 1932-7447, 1932-7455.
@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
In: The Journal of Chemical Physics, vol. 147, no. 12, pp. 121102, 2017, ISSN: 0021-9606, 1089-7690.
@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
In: The Journal of Physical Chemistry Letters, vol. 8, no. 7, pp. 1645–1650, 2017, ISSN: 1948-7185.
@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
In: The Journal of Physical Chemistry A, vol. 121, no. 1, pp. 370–380, 2017, ISSN: 1089-5639, 1520-5215.
@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
In: Journal of chemical theory and computation, vol. 13, no. 3, pp. 1317–1327, 2017.
@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
In: The Journal of Physical Chemistry Letters, vol. 8, no. 7, pp. 1645–1650, 2017.
@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
In: Journal of Computational Electronics, vol. 16, no. 4, pp. 997–1002, 2017.
@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
In: The Journal of Chemical Physics, vol. 147, no. 12, pp. 121102, 2017.
@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
In: The Journal of Physical Chemistry C, vol. 121, no. 42, pp. 23827–23838, 2017.
@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
In: Nature Communications, vol. 8, no. 1, pp. 2257, 2017.
@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}
}
2016
Sosso, Gabriele C; Tribello, Gareth A; Zen, Andrea; Pedevilla, Philipp; Michaelides, Angelos
Ice formation on kaolinite: Insights from molecular dynamics simulations Journal Article
In: The Journal of Chemical Physics, vol. 145, no. 21, pp. 211927, 2016, ISSN: 0021-9606, 1089-7690.
@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}
}
Sosso, G C; Behler, J; Bernasconi, M
Atomic mobility in the overheated amorphous GeTe compound for phase change memories: Atomic mobility in overheated amorphous GeTe Journal Article
In: Physica Status Solidi A, vol. 213, no. 2, pp. 329–334, 2016, ISSN: 18626300.
@article{sosso_atomic_2016,
title = {Atomic mobility in the overheated amorphous GeTe compound for phase change memories: Atomic mobility in overheated amorphous GeTe},
author = {G C Sosso and J Behler and M Bernasconi},
url = {http://doi.wiley.com/10.1002/pssa.201532378},
doi = {10.1002/pssa.201532378},
issn = {18626300},
year = {2016},
date = {2016-01-01},
urldate = {2018-04-16},
journal = {Physica Status Solidi A},
volume = {213},
number = {2},
pages = {329--334},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations Journal Article
In: Chemical Reviews, vol. 116, no. 12, pp. 7078–7116, 2016, ISSN: 0009-2665, 1520-6890.
@article{sosso_crystal_2016,
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},
url = {http://pubs.acs.org/doi/10.1021/acs.chemrev.5b00744},
doi = {10.1021/acs.chemrev.5b00744},
issn = {0009-2665, 1520-6890},
year = {2016},
date = {2016-01-01},
urldate = {2018-04-16},
journal = {Chemical Reviews},
volume = {116},
number = {12},
pages = {7078--7116},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sosso, Gabriele C; Li, Tianshu; Donadio, Davide; Tribello, Gareth A; Michaelides, Angelos
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite Journal Article
In: The Journal of Physical Chemistry Letters, vol. 7, no. 13, pp. 2350–2355, 2016, ISSN: 1948-7185.
@article{sosso_microscopic_2016,
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},
url = {http://pubs.acs.org/doi/10.1021/acs.jpclett.6b01013},
doi = {10.1021/acs.jpclett.6b01013},
issn = {1948-7185},
year = {2016},
date = {2016-01-01},
urldate = {2018-04-16},
journal = {The Journal of Physical Chemistry Letters},
volume = {7},
number = {13},
pages = {2350--2355},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sosso, GC; Behler, J; Bernasconi, M
Atomic mobility in the overheated amorphous GeTe compound for phase change memories Journal Article
In: physica status solidi (a), vol. 213, no. 2, pp. 329–334, 2016.
@article{sosso2016atomic,
title = {Atomic mobility in the overheated amorphous GeTe compound for phase change memories},
author = {GC Sosso and J Behler and M Bernasconi},
year = {2016},
date = {2016-01-01},
journal = {physica status solidi (a)},
volume = {213},
number = {2},
pages = {329--334},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos
Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations Journal Article
In: Chemical reviews, vol. 116, no. 12, pp. 7078–7116, 2016.
@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}
}
Sosso, Gabriele C; Li, Tianshu; Donadio, Davide; Tribello, Gareth A; Michaelides, Angelos
Microscopic mechanism and kinetics of ice formation at complex interfaces: Zooming in on kaolinite Journal Article
In: The journal of physical chemistry letters, vol. 7, no. 13, pp. 2350–2355, 2016.
@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}
}
Sosso, Gabriele C; Tribello, Gareth A; Zen, Andrea; Pedevilla, Philipp; Michaelides, Angelos
Ice formation on kaolinite: Insights from molecular dynamics simulations Journal Article
In: The Journal of Chemical Physics, vol. 145, no. 21, pp. 211927, 2016.
@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}
}
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
In: The Journal of Physical Chemistry A, vol. 121, no. 1, pp. 370–380, 2016.
@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}
}
2015
Fitzner, Martin; Sosso, Gabriele C; Cox, Stephen J; Michaelides, Angelos
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity Journal Article
In: Journal of the American Chemical Society, vol. 137, no. 42, pp. 13658–13669, 2015, ISSN: 0002-7863, 1520-5126.
@article{fitzner_many_2015,
title = {The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity},
author = {Martin Fitzner and Gabriele C Sosso and Stephen J Cox and Angelos Michaelides},
url = {http://pubs.acs.org/doi/10.1021/jacs.5b08748},
doi = {10.1021/jacs.5b08748},
issn = {0002-7863, 1520-5126},
year = {2015},
date = {2015-10-01},
urldate = {2018-04-16},
journal = {Journal of the American Chemical Society},
volume = {137},
number = {42},
pages = {13658--13669},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sosso, Gabriele C; Salvalaglio, Matteo; Behler, Jörg; Bernasconi, Marco; Parrinello, Michele
Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations Journal Article
In: The Journal of Physical Chemistry C, vol. 119, no. 11, pp. 6428–6434, 2015, ISSN: 1932-7447, 1932-7455.
@article{sosso_heterogeneous_2015,
title = {Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations},
author = {Gabriele C Sosso and Matteo Salvalaglio and Jörg Behler and Marco Bernasconi and Michele Parrinello},
url = {http://pubs.acs.org/doi/10.1021/acs.jpcc.5b00296},
doi = {10.1021/acs.jpcc.5b00296},
issn = {1932-7447, 1932-7455},
year = {2015},
date = {2015-03-01},
urldate = {2018-04-16},
journal = {The Journal of Physical Chemistry C},
volume = {119},
number = {11},
pages = {6428--6434},
keywords = {},
pubstate = {published},
tppubtype = {article}
}