Full Publications List


99 entries « 1 of 2 »

2023

Blow, KE; Whale, TF; Quigley, D; Sosso, GC

Understanding the impact of ammonium ion substitions on heterogeneous ice nucleation Journal Article Forthcoming

In: Faraday Discussions, Forthcoming.

Links | BibTeX

Barnard, T; Sosso, GC

Combining machine learning and molecular simulations to predict the stability of amorphous drugs Journal Article

In: The Journal of Chemical Physics, vol. 159, no. 1, pp. 014503, 2023.

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Blow, KE; Tribello, GA; Sosso, GC; Quigley, D

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation Journal Article

In: The Journal of Chemical Physics, vol. 158, no. 22, pp. 224102, 2023.

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Fakhoury, Z; Sosso, GC; Habershon, S

Generating protein folding trajectories using contact-map-driven directed walks Journal Article

In: Journal of Chemical Information and Modeling, vol. 63, no. 7, pp. 2181–2195, 2023.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

Abstract | Links | BibTeX

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.

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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.

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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.

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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.

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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.

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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.

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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.

Links | BibTeX

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.

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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.

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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.

Links | BibTeX

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.

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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.

Links | BibTeX

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.

BibTeX

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.

BibTeX

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.

BibTeX

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.

BibTeX

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.

BibTeX

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.

BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

BibTeX

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.

BibTeX

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.

BibTeX

99 entries « 1 of 2 »

DImEnsION @ Warwick focuses onMolecular Simulations of Disordered Systems and Phase Transitions.


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