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  • Currently displaying 241 - 260 of 343 publications
Author(s)
Publication title
Journal Name
Publication year
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
B Santra, J Klimes, A Tkatchenko, D Alfè, B Slater, A Michaelides, R Car, M Scheffler
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4824481)
Water and ice at surfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246
Quantum simulation of low-temperature metallic liquid hydrogen.
J Chen, X-Z Li, Q Zhang, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides, E Wang
Nature Communications
(2013)
4
(doi: 10.1038/ncomms3064)
Nature of proton transport in a water-filled carbon nanotube and in liquid water.
J Chen, X-Z Li, Q Zhang, A Michaelides, E Wang
Physical Chemistry Chemical Physics
(2013)
15
(doi: 10.1039/c3cp50218j)
Quantum effects in the diffusion of hydrogen on Ru(0001)
EM McIntosh, KT Wikfeldt, J Ellis, A Michaelides, W Allison
The Journal of Physical Chemistry Letters
(2013)
4
(doi: 10.1021/jz400622v)
Ab initio simulations of wet and dry interfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
Adsorption of organic molecules at metal and metal-oxide surfaces: Theoretical challenges, concepts, and insights
M Scheffler, W Liu, J Carrasco, B Santra, A Michaelides, A Tkatchenko, R Schlesinger, Y Xu, OT Hofmann, S Winkler, J Frisch, J Niederhausen, A Vollmer, S Blumstengel, P Rinke, F Henneberger, N Koch
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
X-Z Li, B Walker, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides
(2013)
(doi: 10.48550/arxiv.1302.0062)
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.
X-Z Li, B Walker, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides
J Phys Condens Matter
(2013)
25
(doi: 10.1088/0953-8984/25/8/085402)
The role of van der Waals forces in water adsorption on metals.
J Carrasco, J Klimeš, A Michaelides
The Journal of Chemical Physics
(2013)
138
(doi: 10.1063/1.4773901)
Quantum simulation of low-temperature metallic liquid hydrogen
J Chen, X-Z Li, Q Zhang, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides, E Wang
(2012)
(doi: 10.48550/arxiv.1212.4554)
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko
Physical Review B Condensed Matter and Materials Physics
(2012)
86
(doi: 10.1103/PhysRevB.86.245405)
Improved description of soft layered materials with van der Waals density functional theory
G Graziano, J Klimeš, F Fernandez-Alonso, A Michaelides
Journal of physics. Condensed matter : an Institute of Physics journal
(2012)
24
(doi: 10.1088/0953-8984/24/42/424216)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
J Klimeš, A Michaelides
The Journal of Chemical Physics
(2012)
137
(doi: 10.1063/1.4754130)
Hydrogen-bonded assembly of methanol on Cu(111).
TJ Lawton, J Carrasco, AE Baber, A Michaelides, ECH Sykes
Physical Chemistry Chemical Physics
(2012)
14
(doi: 10.1039/c2cp41875d)
A molecular perspective of water at metal interfaces
J Carrasco, A Hodgson, A Michaelides
Nature Materials
(2012)
11
(doi: 10.1038/nmat3354)
Non-hexagonal ice at hexagonal surfaces: The role of lattice mismatch
SJ Cox, SM Kathmann, JA Purton, MJ Gillan, A Michaelides
Physical Chemistry Chemical Physics
(2012)
14
(doi: 10.1039/c2cp23438f)
Reply to "comment on 'Structure and dynamics of liquid water on rutile TiO 2(110)'"
L-M Liu, C Zhang, G Thornton, A Michaelides
Physical Review B
(2012)
85
(doi: 10.1103/PhysRevB.85.167402)
Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
X Li, 李晓, J Feng, 冯济, E Wang, 王恩哥, S Meng, 孟胜, J Klimeš, A Michaelides
Physical Review B
(2012)
85
(doi: 10.1103/PhysRevB.85.085425)
Water-hydroxyl phases on an open metal surface: Breaking the ice rules
M Forster, R Raval, J Carrasco, A Michaelides, A Hodgson
Chemical Science
(2012)
3
(doi: 10.1039/c1sc00355k)
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