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- Currently displaying 261 - 280 of 339 publications
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.
Physical chemistry chemical physics : PCCP
(2011)
13
19788
(doi: 10.1039/c1cp22506e)
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 and advances
(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 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)
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 nature of the hydrogen bond
Proceedings of the National Academy of Sciences
(2011)
108
6369
(doi: 10.1073/pnas.1016653108)
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.
Physical Review Letters
(2011)
106
026101
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
(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
Surface energy and surface proton order of the ice Ih basal and prism surfaces
J Phys Condens Matter
(2010)
22
074209
