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- Currently displaying 161 - 180 of 251 publications
Improved description of soft layered materials with van der Waals density functional theory
– J Phys Condens Matter
(2012)
24,
424216
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
– The Journal of chemical physics
(2012)
137,
120901
(doi: 10.1063/1.4754130)
Hydrogen-bonded assembly of methanol on Cu(111).
– Physical Chemistry Chemical Physics
(2012)
14,
11846
(doi: 10.1039/c2cp41875d)
A molecular perspective of water at metal interfaces
– Nature Materials
(2012)
11,
667
(doi: 10.1038/nmat3354)
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch.
– Physical Chemistry Chemical Physics
(2012)
14,
7944
(doi: 10.1039/c2cp23438f)
Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO2(110)' ”
– Physical Review B - Condensed Matter and Materials Physics
(2012)
85,
167402
(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
– Physical Review B - Condensed Matter and Materials Physics
(2012)
85,
085425
(doi: 10.1103/physrevb.85.085425)
Water-hydroxyl phases on an open metal surface: Breaking the ice rules
– Chemical Science
(2012)
3,
93
(doi: 10.1039/c1sc00355k)
Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers
– Physical review letters
(2011)
107,
256101
The Energy of Hydroxyl Coadsorbed with Water on Pt(111)
– Journal of Physical Chemistry C
(2011)
115,
23008
(doi: 10.1021/jp207350r)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures.
– Phys Rev Lett
(2011)
107,
185701
Proton ordering in cubic ice and hexagonal ice; A potential new ice phase - XIc
– Physical Chemistry Chemical Physics
(2011)
13,
19788
(doi: 10.1039/c1cp22506e)
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory.
– Physical Chemistry Chemical Physics
(2011)
13,
19988
(doi: 10.1039/c1cp21493d)
Large variation of vacancy formation energies in the surface of crystalline ice
– Nature materials
(2011)
10,
794
(doi: 10.1038/nmat3096)
Quantum nature of the hydrogen bond
– Acta Crystallographica Section A Foundations of Crystallography
(2011)
67,
c195
(doi: 10.1107/S0108767311095134)
Adsorption and diffusion of water on graphene from first principles
– Physical Review B
(2011)
84,
033402
(doi: 10.1103/physrevb.84.033402)
Trends in water monomer adsorption and dissociation on flat insulating surfaces.
– Physical Chemistry Chemical Physics
(2011)
13,
12447
(doi: 10.1039/c1cp20846b)
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
– Phys Chem Chem Phys
(2011)
13,
13162
(doi: 10.1039/c1cp21077g)
Van der Waals density functionals applied to solids
– Physical Review B
(2011)
83,
195131
(doi: 10.1103/physrevb.83.195131)
Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals
– ACS nano
(2011)
5,
4562
(doi: 10.1021/nn200252w)