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- Currently displaying 221 - 240 of 285 publications
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 : PCCP
(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
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
J Phys Condens Matter
(2010)
22
074203
Positive charge states and possible polymorphism of gold nanoclusters on reduced ceria
J Am Chem Soc
(2010)
132
2175
(doi: 10.1021/ja906687f)
The kaolinite (0 0 1) 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
(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)
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Physical Review B Condensed Matter and Materials Physics
(2009)
80
075424
(doi: 10.1103/PhysRevB.80.075424)
Stone-Wales defects in graphene and other planar s p2 -bonded materials
Physical Review B Condensed Matter and Materials Physics
(2009)
80
033407
(doi: 10.1103/PhysRevB.80.033407)
Local investigation of femtosecond laser induced dynamics of water nanoclusters on Cu(111).
Phys Rev Lett
(2009)
103
026101
Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt
J Chem Phys
(2009)
130
234702
(doi: 10.1063/1.3152845)
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.
Journal of Chemical Physics
(2009)
130
184707
(doi: 10.1063/1.3125002)
Anchoring sites for initial Au nucleation on ceo2{111}: o vacancy versus ce vacancy
Journal of Physical Chemistry C
(2009)
113
6411
(doi: 10.1021/jp810093a)
The water-benzene interaction: insight from electronic structure theories.
The Journal of chemical physics
(2009)
130
154303
(doi: 10.1063/1.3111035)
Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy
The Journal of Physical Chemistry C
(2009)
113
6411
(doi: 10.1021/jp810093a)
