DImEnsION @ Warwick: a research group led by Dr. G.C. Sosso, focussing  on

Molecular Simulations of Disordered Systems and Phase Transitions.

We use Computational Methods  to investigate the functional properties of systems of practical relevance, such as water and ice or amorphous solids of interest for electronic devices.

Case study

The formation of ice on cholesterol crystals: unravelling the molecular-level details by means of a combined effort of experiments and simulations. Check out the whole story – published in an open access article available here. Thanks to the Royal Society of Chemistry for condensing our work into a snazzy video!

Recent Publications


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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX


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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX


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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX


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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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


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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

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.

Links | BibTeX

Stay in touch with us via Twitter @SossoGroup

Gabriele teaches Statistical Mechanics – that branch of physics connecting the microscopic world (stuff best dealt with via Quantum Mechanics) and the macroscopic world (stuff described by Thermodynamics).

Incidentally, Statistical Mechanics also represents the theoretical foundations of much of the computational work taking place at DImEnsION @ Warwick…

On top of that, Gabriele will soon lecture about Thermodynamics as well, and he will also deliver part of a module ominously named “Advanced Computational Chemistry”.

Everything relevant to the Statistical Mechanics module can be found on Moodle Warwick, but check out our Teaching page for selected material…

Most importantly, do remember…

love stat mech

A number of opportunities to join DImEnsION @ Warwick are presently availabe:


Want to know more? Thinking about getting involved? Drop us a line at [email protected]