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

The Ice IV paper is featured in ACS Spotlights

      Our recent paper about Ice IV  has been featured in Spotlights, a new initiative of The Journal of Phyicsal Chemistry Letters – which is Open Access! Here is the link… http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpclett.7b00746  

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Article selected as a 2016 JCP Editors’ Choice

Our article: “The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol” has been selected as a 2016 JCP Editors’ Choice article. This is a collection containing 70 articles selected by the editors as the most innovative and influential articles of 2016. They are freely available […]

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iceIV

A collaborative work about high-pressure ice(s) has been accepted by JPCL

  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 colection of high-pressure phase transitions – of ice, and ammonium fluoride as well, digging deep into the […]

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Yasmine’s paper published in JCP

Yasmine’s paper studying the interaction between water/hydrogen and carbon nanotube has been published in the Journal of Chemical Physics. Congratulations to her! In this amazing work, they benchmarked of a variety of DFT functional with QMC. They found surprisingly that all the vdW-DF functional strongly over bind when water/H2 is inside the carbon nanotube! Detail […]

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sanibel_prize

Gerit receives Young Investigator Award

Gerit receives the Young Investigator Award of the Sanibel Symposium, where he gave a plenary talk on Density Functional Theory including van der Waals forces. The international conference is organized yearly by the University of Florida’s Quantum Theory Project and is well known as the “Theory Meeting for Theoreticians”. Congratulations to him!

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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