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Interfaces: Catalytic & Environmental - ICE group
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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 Chemistry at UCL, and the Thomas Young Centre, and we often work closely with other theoretical and experimental groups throughout Europe and beyond.

Ice Group August 2013

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Simulation Highlight


Quantum simulation of low temperature metallic hydrogen

This study, involving a group of researchers from the Thomas Young Centre at UCL, as well as from Peking University, Cambridge and York, presents a fundamental advance in the understanding of dense hydrogen which has far reaching implications for a wide range of scientific fields. The work confirms the existence of a low-temperature metallic atomic liquid phase of hydrogen at high pressures. Read more ...

For more information see Nature Comm. 4, 2064 (2013).

Recent Publications (More)

Javier Carrasco, Wei Liu, Angelos Michaelides and Alexandre Tkatchenko Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces J. Phys. Chem. , 140, 084704 (2014)

G. Tocci and A. Michaelides Solvent-Induced Proton Hopping at a Water-Oxide Interface J. Phys. Chem. Lett., (2014) 5, 474

K. T. Wikfeldt, A. Michaelides Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects J. Chem. Phys., 2014, 140, 041103

J. Klimeš, D. R. Bowler and A. Michaelides Understanding the role of ions and water molecules in the NaCl dissolution process J. Chem. Phys., 2013, 139, 243702

S. J. Cox, Z. Raza, S. M. Kathmann, B. Slater and A. Michaelides The Microscopic Features of Heterogeneous Ice Nucleation May Affect The Macroscopic Morphology of Atmospheric Ice Crystals Faraday Discuss., 2013

B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Scheffler On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures J. Chem. Phys., 2013, 139, 154702

J. Chen, X. Z. Li, Q. Zhang, M. I. J. Probert, C. J. Pickard, R. J. Needs, A. Michaelides, E. Wang Quantum simulation of low-temperature metallic liquid hydrogen Nature Comm. , 2013, 4, 2064

Contact the ICE group (more)


Group leader
Prof. Angelos Michaelides

University College London
London Centre for Nanotechnology
17-19 Gordron Street London, WC1H 0AH
Tel: +44 (0) 207 679 0647 (Ext: 30647)
Email: angelos.michaelides@ucl.ac.uk



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This page was last modified on 11th March, 2014 by Wei Fang


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