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.



Steve’s paper has been accepted by JACS

Steve’s paper, in collaboration with Prof. Neal Skipper and BP, has been accepted by the Journal of the American Chemical Society. Using neutron scattering and molecular dynamics simulations, this paper investigates the effect of a variety of impurities on the formation of methane hydrate to gain a better understanding of the process of hydrate nucleation. […]


Two Open Positions for Postdocs as part of the HeteroIce Project

The ICE group currently have two open positions for postdoctoral researchers. The positions are part of the ERC HeteroIce project aimed at understanding ice nucleation. Click here to apply or find out more information.


Andrea’s and Gerit’s paper published in the PNAS

Andrea’s and Gerit’s paper has been published in the Proceedings of the National Academy of Sciences of the United States of America. The work had important contributions also from Jiří, a previous member of the ICE group, and from Dario and Alexandre, longstanding Angelos’ collaborators. In the paper we study molecular crystals with quantum Monte Carlo. Computational approaches based on the […]


Martin’s paper published in Nature Commuications

Martin’s paper together with Gabriele, Fabio, Silvio and Angelos has been published in Nature Communications! In this paper we investigate pre-critical fluctuations and what they can tell us about the heterogeneous nucleation event. Pre-critical fluctuations are the earliest occurrences of crystalline clusters in a supercooled liquid and thus readily probed in simulations such as molecular […]


The ICE Group goes to Hever – 1000 GBP raised for WaterAid !

Following the victory of Phil, Gabriele and Angelos at the Hever Castle Triathlon Half-Ironman relay, we just managed (right on time, as Christmas is almost upon us!) to raise 1000 GBP for WaterAid… mission accomplished! Thanks so very much to each and everyone of those who contributed! Providing clean water to each and every person in […]


Recent Publications

Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway?

22nd March 2017
The Journal of Physical Chemistry Letters

Jacob J. Shephard, Sanliang Ling, Gabriele C. Sosso, Angelos Michaelides, Ben Slater, and Christoph G. Salzmann

Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway? In this paper, just accepted by The Journal of Physical Chemistry Letters, we try to answer that question by investigating a ...

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