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  • Currently displaying 241 - 260 of 339 publications
Author(s)
Publication title
Journal Name
Publication year
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
Journal of physics. Condensed matter : an Institute of Physics journal
(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
(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
Phys Chem Chem Phys
(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 : PCCP
(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
Chem. Sci.
(2012)
3
(doi: 10.1039/c1sc00355k)
Back matter
XL Hu, J Carrasco, J Klimeš, A Michaelides
Physical Chemistry Chemical Physics
(2011)
13
(doi: 10.1039/c1cp90197d)
Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers
TJ Lawton, J Carrasco, AE Baber, A Michaelides, ECH Sykes
Physical Review Letters
(2011)
107
(doi: 10.1103/physrevlett.107.256101)
The Energy of Hydroxyl Coadsorbed with Water on Pt(111)
W Lew, MC Crowe, CT Campbell, J Carrasco, A Michaelides
The Journal of Physical Chemistry C
(2011)
115
(doi: 10.1021/jp207350r)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures.
B Santra, J Klimeš, D Alfè, A Tkatchenko, B Slater, A Michaelides, R Car, M Scheffler
Physical Review Letters
(2011)
107
(doi: 10.1103/PhysRevLett.107.185701)
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory.
DE Starr, D Pan, JT Newberg, M Ammann, EG Wang, A Michaelides, H Bluhm
Physical chemistry chemical physics : PCCP
(2011)
13
(doi: 10.1039/c1cp21493d)
Yusuf Hamied Department of Chemistry
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