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- Currently displaying 201 - 220 of 274 publications
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
Physical chemistry chemical physics : PCCP
(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
(2011)
108
6369
(doi: 10.1073/pnas.1016653108)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
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.
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
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)
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 : an Institute of Physics journal
(2010)
22
074209
Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria
J Am Chem Soc
(2010)
132
2175
(doi: 10.1021/ja906687f)
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.
J Chem Phys
(2009)
131
124509
(doi: 10.1063/1.3236840)
