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.

News

News and Views article published in Nature

We have a new News and Views article published in Nature! Angelos has written a news report titled “Slippery when narrow” on a recent experiment that unambiguously measured that water flows frictionless through carbon nanotubes. This confirms the promising application of such materials. Our group also has several computational studies on this system. See the […]

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Yasmine won the “Best Final Year PhD Talk” prize from the EngD program

Yasmine participated in the final year EngD student talks event, and her presentation “Interaction of water with carbon and boron nitride based 2D materials” won a prize for the 2016 Best Final Year PhD Talk! Congratulations to her!

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Boosting the accuracy and speed of quantum Monte Carlo: Andrea’s paper published in PRB

Andrea and Dario’s paper on the methodological improvement of the diffusion quantum Monte Carlo algorithm is finally published in Phys. Rev. B. In this work, involving also Sandro Sorella and Michael J. Gillan, we make the method up to one hundred times faster, by modifying only one line of the CASINO code. We also solve an outstanding issue of […]

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The Kinetics of Heterogeneous Ice Nucleation on Kaolinite: now published on The Journal of Physical Chemistry Letters

And by kinetics, we actually mean the nucleation rate, which is not such an easy quantity to compute when dealing with heterogeneous ice nucleation. This is why we have taken on board some of the best people in the enhanced sampling community (Davide Donadio, Tianshu Li and Gareth Tribello), with the aim of computing the […]

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crystal structure prediction

Gerit Brandenburg joins the ICE group

Gerit Brandenburg recently joined the ICE group on a Feodor-Lynen research fellowship of the Alexander von Humboldt foundation. He will work in close collaboration with Prof. Sally (L) Price bringing together the expertises in state-space sampling and hierarchical electronic structure modeling for the project “Towards a New Paradigm in Molecular Crystal Polymorph Prediction”.

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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