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- Currently displaying 201 - 220 of 275 publications
Trends in water monomer adsorption and dissociation on flat insulating surfaces.
Physical chemistry chemical physics : PCCP
(2011)
13
12447
(doi: 10.1039/c1cp20846b)
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics.
Physical Chemistry Chemical Physics
(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)
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.
The Journal of chemical physics
(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
Phys Rev Lett
(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
Phys Rev Lett
(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 : an Institute of Physics journal
(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)
Chemical accuracy for the van der Waals density functional
J Phys Condens Matter
(2009)
22
022201
