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.
I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications.
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
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2020 |
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding Journal Article Nature Communications, 11 , pp. 2103, 2020. |
Insights into the Emerging Networks of Voids in Simulated Supercooled Water Journal Article The Journal of Physical Chemistry B, 124 (11), pp. 2180-2190, 2020. |
Less may be more: an informed reflection on molecular descriptors for drug design and discovery Journal Article Molecular Systems Design and Engineering, 5 , pp. 317-329, 2020. |
Atomistic simulations of thermal conductivity in GeTe nanowires Journal Article Journal of Physics D: Applied Physics, 53 , pp. 054001, 2020. |
2019 |
Harnessing machine learning potentials to understand the functional properties of phase-change materials Journal Article MRS Bulletin, 44 (9), pp. 705-709, 2019. |
Enhancement of Macromolecular Ice Recrystallization Inhibition Activity by Exploiting Depletion Forces Journal Article ACS Macro Letters, 8 , pp. 1063-1067, 2019. |
Ice is born in low-mobility regions of supercooled liquid water Journal Article Proceedings of the National Academy of Sciences, pp. 201817135, 2019, ISSN: 0027-8424, 1091-6490. |
Promoting transparency and reproducibility in enhanced molecular simulations Journal Article Nature Methods, 16 (8), pp. 670–673, 2019, ISSN: 1548-7105. |
2018 |
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces Journal Article The Journal of Chemical Physics, 149 (7), pp. 072327, 2018, ISSN: 0021-9606. |
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials Journal Article Molecular Simulation, pp. 1–15, 2018, ISSN: 0892-7022, 1029-0435. |
Unravelling the origins of ice nucleation on organic crystals Journal Article Chemical Science, 2018, ISSN: 2041-6520, 2041-6539. |
Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations Journal Article Faraday Discussions, 2018, ISSN: 1359-6640, 1364-5498. |
High and low density patches in simulated liquid water Journal Article The Journal of Chemical Physics, 149 (20), pp. 204507, 2018, ISSN: 0021-9606, 1089-7690. |
2017 |
Grüneisen parameters and thermal conductivity in the phase change compound GeTe Journal Article Journal of Computational Electronics, 16 (4), pp. 997–1002, 2017, ISSN: 1569-8025, 1572-8137. |
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation Journal Article Nature Communications, 8 (1), 2017, ISSN: 2041-1723. |
Analyzing and Driving Cluster Formation in Atomistic Simulations Journal Article Journal of Chemical Theory and Computation, 13 (3), pp. 1317–1327, 2017, ISSN: 1549-9618, 1549-9626. |
Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires Journal Article The Journal of Physical Chemistry C, 121 (42), pp. 23827–23838, 2017, ISSN: 1932-7447, 1932-7455. |
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces Journal Article The Journal of Chemical Physics, 147 (12), pp. 121102, 2017, ISSN: 0021-9606, 1089-7690. |
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Journal Article The Journal of Physical Chemistry Letters, 8 (7), pp. 1645–1650, 2017, ISSN: 1948-7185. |
On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water Journal Article The Journal of Physical Chemistry A, 121 (1), pp. 370–380, 2017, ISSN: 1089-5639, 1520-5215. |
Analyzing and Driving Cluster Formation in Atomistic Simulations Journal Article Journal of chemical theory and computation, 13 (3), pp. 1317–1327, 2017. |
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Journal Article The Journal of Physical Chemistry Letters, 8 (7), pp. 1645–1650, 2017. |
Grüneisen parameters and thermal conductivity in the phase change compound GeTe Journal Article Journal of Computational Electronics, 16 (4), pp. 997–1002, 2017. |
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces Journal Article The Journal of Chemical Physics, 147 (12), pp. 121102, 2017. |
Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires Journal Article The Journal of Physical Chemistry C, 121 (42), pp. 23827–23838, 2017. |
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation Journal Article Nature Communications, 8 (1), pp. 2257, 2017. |
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…
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]