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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 (More)


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)


C. J. Murphy, J. Carrasco, T. J. Lawton, M. L. Liriano, A. E. Baber, E. A. Lewis, A. Michaelides and E. C. H. Sykes Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces J. Chem. Phys., 141, 014701 (2014)

G. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, and E. Charles H. Sykes Significant Quantum Effects in Hydrogen Activation ACS Nano, 8 (5), 4827 (2014)

S. J. Cox, M. D. Towler, D. Alfè and A. Michaelides Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo J. Chem. Phys., 140, 174703 (2014)

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. Chem. Phys., 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

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 June, 2014 by Wei Fang


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