About the ICE Group

Our research involves computer simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. Water is a major focus of our work. We are part of the London Centre for Nanotechnology, Department of Physics & Astronomy at UCL, and the Thomas Young Centre, and we often work closely with other theoretical and experimental groups throughout Europe and beyond.


Ice Formation on Kaolinite: A Molecular Dynamics Investigation now Published in The Journal of Chemical Physics

In the attempt of pinpointing the practical challenges involved with atomistic simulations of heterogeneous ice nucleation, we have investigated ice formation on kaolinite, digging deep into issues such as the impact of surface relaxation and of the force field on the kinetics of nucleation. Our investigation has just been recently published in The Journal of Physical Chemistry, have a […]


QMC on 2D ice paper published at Phys. Rev. B

In this work, Ji, Andrea and Gerit have worked together in re-evaluating the stability of so-called two-dimensional (2D) ice, one of the most interesting and controversial topics about ice in recent years. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments […]

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Yasmine completed her viva!

Yasmine have just passed her PhD viva today! Congratulations to her, or Dr. Al-Hamdani II! Yasmine has been with the ICE group for 5 years now (she did her master degree in the group as well), and she will be moving to Luxembourg early next year to do a post-doc. Her work focus on understanding […]


Toward Accurate Adsorption Energetics on Clay Surfaces: new paper published on J. Phys. Chem. C

In this work, involving several actual and previous members of the ICE group and our QMC collaborators Dario and Sandro, we provide QMC based reference values for the adsorption energy of water and methanol molecules on kaolinite surfaces. Several DFT functionals are then benchmarked. The paper has just been made open access, enjoy the reading!

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Angelos been elected Fellow of the APS

Angelos been elected Fellow of the American Physics Society for his ”fundamental contributions to computational simulations of solids and surfaces, particularly adsorption problems, most notably water-solid interfaces.” This is a prestigious award that only 1.5% of APS members have been awarded. Congratulations to Angelos!


Recent Publications

Corrosion control: general discussion

2nd July 2015
Faraday Discuss.

Angus Cook, Gerald Frankel, Alison Davenport, Trevor Hughes, Simon Gibbon, David Williams, Hendrik Bluhm, Vincent Maurice, Stephen Lyth, Philippe Marcus, David Shoesmith, Clara Wren, Julian Wharton, Gregory Hunt, Stuart Lyon, Tom Majchrowski, Rob Lindsay, Geraint Williams, Beatriz Rico Oller, Mira Todorova, Sonja Nixon, Su-Ting Cheng, John Scully, Ann Wilson, Frank Renner, Ying-Hsuan Chen, Christopher Taylor, Hiroki Habazaki, Angelos Michaelides, Suzanne Morsch, Peter Visser, Line Kyhl and Anton Kokalj