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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 Dec 2014

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Science Highlight (More)


Structures of two dimensional ice predicted by computer simulations

Scientists at UCL and Cambridge predict new two-dimensional ice structures on the basis of state-of-the-art computer simulations. The observation of the flat square structure supports recent experimental observations of square ice confined within graphene sheets. The authors also predict a sequence of phase transitions that happens as a function of pressure and confinement, leading to the determination of a phase diagram of 2D ice. Read more ...

For more information see Phys. Rev. Lett. 116, 025501 (2016).

Recent Publications (More)


A. Pronschinske, P. Pedevilla, B. Coughlin, C. J. Murphy, F. R. Lucci, M. A. Payne, A. J. Gellma, A. Michaelides, and E. C. H. Sykes Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films ACS Nano (2016)

J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann and A. Michaelides Monolayer ice from first principles: structures and phase transitions Phys. Rev. Lett. 116, 025501 (2016)

F. Lucci, M. Darby, M. Mattera, C. Ivimey, A. Therrien, A. Michaelides, M. Stamatakis and E. C. Sykes Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single Atom Alloys J. Phys. Chem. Lett. 7, 480 (2016)

M. Ma, G. Tocci, A. Michaelides and G. Aeppli Fast diffusion of water nanodroplets on graphene Nature Materials 15, 66 (2016)

M. Fitzner, G. C. Sosso, S. J. Cox and A. Michaelides The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity J. Am. Chem. Soc. 137, 13658 (2015)

M. Rossi, W. Fang and A. Michaelides Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects J. Phys. Chem. Lett. 6, 4233 (2015)

A. Michaelides, T. J. Martinez, A. Alavi, G. Kresse and F. R. Manby Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces J. Chem. Phys. 143, 102601 (2015)

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 23rd Oct, 2014 by Wei Fang


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