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  • Currently displaying 241 - 260 of 330 publications
Author(s)
Publication title
Journal Name
Publication year
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
J Klimeš, A Michaelides
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 : PCCP
(2012)
14
(doi: 10.1039/c2cp41875d)
A molecular perspective of water at metal interfaces.
J Carrasco, A Hodgson, A Michaelides
Nat Mater
(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 TiO2(110)' ”
L-M Liu, C Zhang, G Thornton, A Michaelides
Physical Review B Condensed Matter and Materials Physics
(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)
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
Phys Rev Lett
(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)
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
Z Raza, D Alfè, CG Salzmann, J Klimeš, A Michaelides, B Slater
Physical Chemistry Chemical Physics
(2011)
13
(doi: 10.1039/c1cp22506e)
Large variation of vacancy formation energies in the surface of crystalline ice
M Watkins, D Pan, EG Wang, A Michaelides, J VandeVondele, B Slater
Nature materials
(2011)
10
(doi: 10.1038/nmat3096)
Quantum nature of the hydrogen bond
A Michaelides
Acta Crystallographica Section A Foundations of Crystallography
(2011)
67
(doi: 10.1107/S0108767311095134)
Adsorption and diffusion of water on graphene from first principles
J Ma, A Michaelides, D Alfè, L Schimka, G Kresse, E Wang
Physical Review B Condensed Matter and Materials Physics
(2011)
84
(doi: 10.1103/PhysRevB.84.033402)
Trends in water monomer adsorption and dissociation on flat insulating surfaces
XL Hu, J Carrasco, J Klimeš, A Michaelides
Physical Chemistry Chemical Physics
(2011)
13
(doi: 10.1039/c1cp20846b)
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
L-M Liu, A Laio, A Michaelides
Physical chemistry chemical physics : PCCP
(2011)
13
(doi: 10.1039/c1cp21077g)
Van der Waals density functionals applied to solids
J Klimeš, DR Bowler, A Michaelides
Physical Review B
(2011)
83
(doi: 10.1103/physrevb.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
(doi: 10.1021/nn200252w)
Yusuf Hamied Department of Chemistry
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