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- Currently displaying 201 - 220 of 274 publications
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 - Condensed Matter and Materials Physics
(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)
Quantum nature of the hydrogen bond
– Proceedings of the National Academy of Sciences of the United States of America
(2011)
108,
6369
(doi: 10.1073/pnas.1016653108)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
– J Chem Phys
(2011)
134,
134701
(doi: 10.1063/1.3569134)
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
– Surface Science
(2011)
605,
689
(doi: 10.1016/j.susc.2011.01.004)
c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects
– Physical review letters
(2011)
106,
046103
To wet or not to wet? Dispersion forces tip the balance for water ice on metals.
– Phys Rev Lett
(2011)
106,
026101
Theory of gold on ceria
– Physical chemistry chemical physics : PCCP
(2010)
13,
22
(doi: 10.1039/c0cp01123a)
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics
– The Journal of Chemical Physics
(2010)
133,
174306
(doi: 10.1063/1.3505038)
Structure and dynamics of liquid water on rutile TiO2(110)
– Physical Review B - Condensed Matter and Materials Physics
(2010)
82,
161415
(doi: 10.1103/physrevb.82.161415)
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)
– Physical Review B - Condensed Matter and Materials Physics
(2010)
81,
153410
(doi: 10.1103/physrevb.81.153410)
Proton transfer in adsorbed water dimers.
– Physical Chemistry Chemical Physics
(2010)
12,
3953
(doi: 10.1039/b924422k)
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces.
– Physical Review Letters
(2010)
104,
066102
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
– Journal of Physics Condensed Matter
(2010)
22,
074203
Surface energy and surface proton order of the ice Ih basal and prism surfaces
– Journal of Physics: Condensed Matter
(2010)
22,
074209
Positive charge states and possible polymorphism of gold nanoclusters on reduced ceria
– Journal of the American Chemical Society
(2010)
132,
2175
(doi: 10.1021/ja906687f)
The kaolinite (001) polar basal plane
– Surface Science
(2010)
604,
111
(doi: 10.1016/j.susc.2009.10.026)
Chemical accuracy for the van der Waals density functional.
– Journal of physics. Condensed matter : an Institute of Physics journal
(2009)
22,
022201
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
– The Journal of Chemical Physics
(2009)
131,
124509
(doi: 10.1063/1.3236840)