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  • Currently displaying 201 - 220 of 274 publications
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
L-M Liu, A Laio, A Michaelides
– Phys Chem Chem Phys
(2011)
13,
13162
Van der Waals density functionals applied to solids
J Klime, DR Bowler, A Michaelides
– Physical Review B - Condensed Matter and Materials Physics
(2011)
83,
195131
Melting the ice: on the relation between melting temperature and size for nanoscale ice crystals.
D Pan, L-M Liu, B Slater, A Michaelides, E Wang
– ACS nano
(2011)
5,
4562
Quantum nature of the hydrogen bond
XZ Li, B Walker, A Michaelides
– Proceedings of the National Academy of Sciences of the United States of America
(2011)
108,
6369
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
J Ma, A Michaelides, D Alfè
– J Chem Phys
(2011)
134,
134701
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
C Zhang, A Michaelides
– Surface Science
(2011)
605,
689
c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects
M Forster, R Raval, A Hodgson, J Carrasco, A Michaelides
– Physical review letters
(2011)
106,
046103
To wet or not to wet? Dispersion forces tip the balance for water ice on metals.
J Carrasco, B Santra, J Klimeš, A Michaelides
– Phys Rev Lett
(2011)
106,
026101
Theory of gold on ceria
C Zhang, A Michaelides, SJ Jenkins
– Physical chemistry chemical physics : PCCP
(2010)
13,
22
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics
B Walker, A Michaelides
– The Journal of Chemical Physics
(2010)
133,
174306
Structure and dynamics of liquid water on rutile TiO2(110)
LM Liu, C Zhang, G Thornton, A Michaelides
– Physical Review B - Condensed Matter and Materials Physics
(2010)
82,
161415
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)
ERM Davidson, A Alavi, A Michaelides
– Physical Review B - Condensed Matter and Materials Physics
(2010)
81,
153410
Proton transfer in adsorbed water dimers.
XL Hu, J Klimes, A Michaelides
– Physical Chemistry Chemical Physics
(2010)
12,
3953
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces.
X-Z Li, MIJ Probert, A Alavi, A Michaelides
– Physical Review Letters
(2010)
104,
066102
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
J Klimeš, DR Bowler, A Michaelides
– Journal of Physics Condensed Matter
(2010)
22,
074203
Surface energy and surface proton order of the ice Ih basal and prism surfaces
D Pan, L-M Liu, GA Tribello, B Slater, A Michaelides, E Wang
– Journal of Physics: Condensed Matter
(2010)
22,
074209
Positive charge states and possible polymorphism of gold nanoclusters on reduced ceria
C Zhang, A Michaelides, DA King, SJ Jenkins
– Journal of the American Chemical Society
(2010)
132,
2175
The kaolinite (001) polar basal plane
XL Hu, A Michaelides
– Surface Science
(2010)
604,
111
Chemical accuracy for the van der Waals density functional.
J Klimeš, DR Bowler, A Michaelides
– Journal of physics. Condensed matter : an Institute of Physics journal
(2009)
22,
022201
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
B Santra, A Michaelides, M Scheffler
– The Journal of Chemical Physics
(2009)
131,
124509