Our research aims at understanding important phenomena in surface- materials- and nano-science. Using concepts from quantum mechanics and statistical mechanics, we apply and develop methods and computer simulations to study processes of relevance to catalysis - such as the properties of metal surfaces and chemical reactions at surfaces - and processes of environmental relevance - such as the nucleation of ice or the dissolution of salts. Water and ice are major focuses of our work.
For more information on our research, including movies of recent simulation results, see www.chem.ucl.ac.uk/ice
Initial stages of salt dissolution determined with ab intio molecular dynamics,
Li-Min Liu, Alessandro Laio and Angelos Michaelides,
Phys. Chem. Chem. Phys. 13, 13162 (2011) [pdf]
Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals,
Ding Pan, Li-Min Liu, Ben Slater, Angelos Michaelides and Enge Wang,
ACS Nano, 5, 4562 (2011) [pdf]
Van der Waals density functionals applied to solids,
Jiří Klimeš, David R. Bowler and Angelos Michaelides,
Phys. Rev. B 83, 195131 (2011) [pdf]
Quantum nature of the hydrogen bond,
Xin-Zheng Li, Brent Walker and Angelos Michaelides
Proc. Natl. Acad. Sci. USA 108, 6369 (2011) [pdf]
c(2x2) Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum defects.
Matthew Forster, Rasmita Raval, Andrew Hodgson, Javier Carrasco and Angelos Michaelides
Phys. Rev. Lett. 106, 046103 (2011) [pdf]
To wet or not to wet? Dispersion forces tip the balance for water-ice on metals.
Javier Carrasco, Biswajit Santra, Jiří Klimeš and Angelos Michaelides
Phys. Rev. Lett. 106, 026101 (2011) [pdf]
Theory of gold on ceria
Changjun Zhang, Angelos Michaelides, and Stephen J. Jenkins
Phys. Chem. Chem. Phys. 13, 22 (2011) [pdf]
For a full publication list see www.chem.ucl.ac.uk/ice