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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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Simulation Highlight (More)


Enhanced low-energy electron emission radioactive films

Low-energy electrons from radioactivity decay are biologically active. A new radioactive film that enables enhanced low-energy electron emission have been synthesized. Scanning tunnelling microscopy, supported by electronic structure simulations explained the strong stablilty of the film as it underwent radioactive decay. This new radioactive film may have future applications in cancer therapies using nanoparticles. Read more ...

For more information see Nature Materials (2015).

Recent Publications (More)


A. Pronschinske, P. Pedevilla, C. J. Murphy, E. A. Lweis, F. R. Lucci, G. Brown, G. Pappas, A. Michaelides and E. C. H. Sykes Enhancement of low-energy electron emission in 2D radioactive films Nature Materials, (2015)

S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity J. Chem. Phys., 142, 184704 (2015)

S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers J. Chem. Phys., 142, 184705 (2015)

Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelides Communication: Water on hexagonal boron nitride from diffusion Monte Carlo J. Chem. Phys., 142, 181101 (2015)

C. Gattinoni and A. Michaelides Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole Faraday Discuss., 180, 439 (2015)

G. Tocci, L. Joly and A. Michaelides Friction of water on graphene and hexagonal Boron Nitride from ab initio methods: very different slippage despite very similar interface structures Nano Lett., 14 6872 (2014)

Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelides Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding J. Chem. Phys., 141, 18C530 (2014)

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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