Van der Waals density functionals applied to solids J Klimeš, DR Bowler, A Michaelides
Physical Review B 83 (19), 195131, 2011
4646 2011 Chemical accuracy for the van der Waals density functional J Klimeš, DR Bowler, A Michaelides
Journal of Physics: Condensed Matter 22 (2), 022201, 2009
3566 2009 Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory J Klimeš, A Michaelides
The Journal of Chemical Physics 137 (12), 120901, 2012
1223 2012 Graphene on Ni (111): Strong interaction and weak adsorption F Mittendorfer, A Garhofer, J Redinger, J Klimeš, J Harl, G Kresse
Physical Review B 84 (20), 201401, 2011
304 2011 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 24 (42), 424216, 2012
256 2012 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, ...
Physical review letters 107 (18), 185701, 2011
245 2011 The role of van der Waals forces in water adsorption on metals J Carrasco, J Klimeš, A Michaelides
The Journal of chemical physics 138 (2), 024708, 2013
227 2013 Predictive J Klimeš, M Kaltak, G Kresse
Physical Review B 90 (7), 075125, 2014
208 2014 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 106 (2), 026101, 2011
204 2011 Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si M Kaltak, J Klimeš, G Kresse
Physical Review B 90 (5), 054115, 2014
179 2014 Low scaling algorithms for the random phase approximation: Imaginary time and Laplace transformations M Kaltak, J Klimeš, G Kresse
Journal of chemical theory and computation 10 (6), 2498-2507, 2014
168 2014 Cubic scaling P Liu, M Kaltak, J Klimeš, G Kresse
Physical Review B 94 (16), 165109, 2016
167 2016 On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures B Santra, J Klimeš, A Tkatchenko, D Alfè, B Slater, A Michaelides, R Car, ...
The Journal of chemical physics 139 (15), 154702, 2013
159 2013 Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results L Schimka, R Gaudoin, J Klimeš, M Marsman, G Kresse
Physical Review B 87 (21), 214102, 2013
141 2013 Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory X Li, J Feng, E Wang, S Meng, J Klimeš, A Michaelides
Physical Review B 85 (8), 085425, 2012
119 2012 Beyond the quasiparticle approximation: Fully self-consistent M Grumet, P Liu, M Kaltak, J Klimeš, G Kresse
Physical Review B 98 (15), 155143, 2018
96 2018 Fast and accurate quantum Monte Carlo for molecular crystals A Zen, JG Brandenburg, J Klimeš, A Tkatchenko, D Alfè, A Michaelides
Proceedings of the National Academy of Sciences 115 (8), 1724-1729, 2018
96 2018 Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc Z Raza, D Alfe, CG Salzmann, J Klimeš, A Michaelides, B Slater
Physical Chemistry Chemical Physics 13 (44), 19788-19795, 2011
85 2011 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 22 (7), 074203, 2010
80 2010 Vibronic Effects in single molecule conductance: first-principles description and application to benzenealkanethiolates between gold Electrodes C Benesch, M Cizek, J Klimeš, I Kondov, M Thoss, W Domcke
The Journal of Physical Chemistry C 112 (26), 9880-9890, 2008
75 2008 