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 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.

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

Simulation Highlight

Large variation in ice surface vacancies

In a recent paper in Nature Materials, researchers at UCL (Matt Watkins, Angelos Michaelides and Ben Slater) in collaboration with researchers from University of Zurich, Peking University and the Chinese Academy of Sciences have discovered unexpected properties of ice at the nanoscale that relate to Faraday 'regelation' experiments at the Royal Institution in the 1850's. Read more ...

For more information see Nature Mater. 10, 794 (2011).

Recent Publications (More)

E. McIntosh, K. Wikfeldt, J. Ellis, A. Michaelides, W. Allison Quantum Effects in the Diffusion of Hydrogen on Ru(0001) J. Phys. Chem. Lett. , 2013, 4, 1565

J. Chen, X. Li, Q. Zhang, A. Michaelides, E. Wang Nature of proton transport in a water-filled carbon nanotube and in liquid water Phys. Chem. Chem. Phys. , 2013, 15, 6344

X. Li, B. Walker, M. I. J. Probert, C. J. Pickard, R. J. Needs and A. Michaelides Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures J. Phys.:Condensed Matter 25, 085402 (2013)

J. Carrasco, J. Klimeš and A. Michaelides The role of van der Waals forces in water adsorption on metals J. Chem. Phys., 138 024708 (2013)

W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler and A. Tkatchenko Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding Phys. Rev. B, 86 245405 (2012)

T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides, E. C. H. Sykes Hydrogen-bonded assembly of methanol on Cu(111) Phys. Chem. Chem. Phys. 14, 11846 (2012)

G. Graziano, J. Klimeš, F. Fernandez-Alonso and A. Michaelides Improved description of soft layered materials with van der Waals density functional theory J. Phys.: Condens. Matter 24, 424216 (2012)

J. Klimeš and A. Michaelides Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory J. Chem. Phys. 137, 120901 (2012)

J. Carrasco, A. Hodgson and A. Michaelides A molecular perspective of water at metal interfaces Nature Mater. 11, 667 (2012)