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.


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New paper accepted in Nature Chemistry

Our collaborative paper with Charlie Sykes, Michail Stamatakis and other entitled “PtCu Single Atom Alloys as a Coke Resistant Strategy for Efficient C-H Activation” has been accepted for publication at Nature Chemistry. Well done everyone!

Photo of Yasmine S. Al-Hamdani

Yasmine wins another prize!

Yasmine has been awarded the Physics Department’s Marshall Stoneham PhD prize. The citation reads “… for her quantum Monte Carlo studies of adsorption, in which she was able to obtain the most accurate reference data for the interaction of water and molecular hydrogen with hexagonal boron nitride surfaces and carbon nanotubes.” Well done Yasmine!


Wei finished his viva!

Wei completed his viva on Monday this week and deserves a great deal of congratulations! His thesis, on quantum nuclear effects, had no changes recommended, which is a very impressive achievement! All of us at the ICE group are very proud of his work here and hope him the best for the future.


Patrick Has Published a Guest Article for Science and Engineering South

Patrick has published a guest article for Science and Engineering South, discussing the impact of the launch of the new tier two supercomputing facility, Thomas, on the future of computational materials science. https://www.ses.ac.uk/2017/10/04/materials-genome/


Martin’s paper accepted in JCP!

Martin’s paper together with Laurent, Ming, Gabriele, Andrea and Angelos has been published in JCP Communications! In this work we studied wetting of water droplets on a substrate. With the help of metadynamics we have uncovered that for cutoffs that are more than commonplace in the MD community (2-3 sigma) the underlying free energy profile […]


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