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.
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).
Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfel 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)
Erlend R. M. Davidson, J. Klime, D. Alfè, and A. Michaelides
Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronen
ACS Nano, (2014)
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. AlfĂ¨ 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
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