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  • Currently displaying 261 - 280 of 345 publications
Author(s)
Publication title
Journal Name
Publication year
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 Condensed Matter and Materials Physics
(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)
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
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
Phys Rev Lett
(2011)
107
(doi: 10.1103/PhysRevLett.107.185701)
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
Phys Chem Chem Phys
(2011)
13
(doi: 10.1039/c1cp22506e)
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)
Large variation of vacancy formation energies in the surface of crystalline ice.
M Watkins, D Pan, EG Wang, A Michaelides, J VandeVondele, B Slater
Nat Mater
(2011)
10
(doi: 10.1038/NMAT3096)
Quantum nature of the hydrogen bond
A Michaelides
Acta Crystallographica Section A: Foundations and advances
(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
Phys Chem Chem Phys
(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
Phys Chem Chem Phys
(2011)
13
(doi: 10.1039/c1cp21077g)
Van der Waals density functionals applied to solids
J Klimeš, DR Bowler, A Michaelides
Physical Review B Condensed Matter and Materials Physics
(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)
Quantum nature of the hydrogen bond
X-Z Li, B Walker, A Michaelides
Proceedings of the National Academy of Sciences of the United States of America
(2011)
108
(doi: 10.1073/pnas.1016653108)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
J Ma, A Michaelides, D Alfè
The Journal of chemical physics
(2011)
134
(doi: 10.1063/1.3569134)
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
C Zhang, A Michaelides
Surface Science
(2011)
605
(doi: 10.1016/j.susc.2011.01.004)
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
(doi: 10.1103/physrevlett.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
Physical Review Letters
(2011)
106
(doi: 10.1103/PhysRevLett.106.026101)
Theory of gold on ceria
C Zhang, A Michaelides, SJ Jenkins
Phys. Chem. Chem. Phys.
(2010)
13
(doi: 10.1039/c0cp01123a)
Yusuf Hamied Department of Chemistry
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