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- Currently displaying 221 - 240 of 285 publications
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
J Chem Phys
(2010)
133
174306
(doi: 10.1063/1.3505038)
Structure and dynamics of liquid water on rutile TiO2(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)
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
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes
Journal of physics. Condensed matter : an Institute of Physics journal
(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)
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.
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 planarsp2-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)
Physical review letters
(2009)
103
026101
Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt
The 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.
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)
