Tips on using this search form
- All search terms are case-insensitive
- If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
- To reset the search form, click here
- Currently displaying 281 - 300 of 345 publications
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics
J Chem Phys
(2010)
133
174306
(doi: 10.1063/1.3505038)
Structure and dynamics of liquid water on rutileTiO2(110)
Physical Review B
(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)
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.
Journal of Physics Condensed Matter
(2010)
22
074203
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.
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 sp2-bonded materials
Physical Review B
(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.
Journal of Chemical Physics
(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.
J Chem Phys
(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.
J Chem Phys
(2009)
130
154303
(doi: 10.1063/1.3111035)
Oxygen vacancy clusters on ceria: Decisive role of ceriumfelectrons
Physical Review B
(2009)
79
075433
(doi: 10.1103/physrevb.79.075433)
