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