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).
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. Phys. Chem. , 140, 084704 (2014)
G. Tocci and A. Michaelides
Solvent-Induced Proton Hopping at a Water-Oxide Interface
J. Phys. Chem. Lett., (2014) 5, 474
K. T. Wikfeldt, A. Michaelides
Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects
J. Chem. Phys., 2014, 140, 041103
J. Klime, D. R. Bowler and A. Michaelides
Understanding the role of ions and water molecules in the NaCl dissolution process
J. Chem. Phys., 2013, 139, 243702
S. J. Cox, Z. Raza, S. M. Kathmann, B. Slater and A. Michaelides
The Microscopic Features of Heterogeneous Ice Nucleation May Affect The Macroscopic Morphology of Atmospheric Ice Crystals
Faraday Discuss., 2013
B. Santra, J. Klime, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Scheffler
On the accuracy of van der Waals inclusive density-functional theory
exchange-correlation functionals for ice at ambient and high pressures
J. Chem. Phys., 2013, 139, 154702
J. Chen, X. Z. Li, Q. Zhang, M. I. J. Probert, C. J. Pickard, R. J. Needs, A. Michaelides, E. Wang
Quantum simulation of low-temperature metallic liquid hydrogen
Nature Comm. , 2013, 4, 2064
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