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- Currently displaying 221 - 240 of 275 publications
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 planar s p2 -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
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
The 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)
A one-dimensional ice structure built from pentagons
Nature materials
(2009)
8
427
(doi: 10.1038/nmat2403)
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons
Physical Review B
(2009)
79
075433
(doi: 10.1103/PhysRevB.79.075433)
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons
Physical Review B - Condensed Matter and Materials Physics
(2009)
79
(doi: 10.1103/PhysRevB.79.075433)
On thin ice: Surface order and disorder during pre-melting
Faraday Discussions
(2009)
141
277
(doi: 10.1039/b807377p)
How strong is the bond between water and salt?
Surface Science
(2008)
602
l135
(doi: 10.1016/j.susc.2008.09.039)
Structure of gold atoms on stoichiometric and defective ceria surfaces
The Journal of Chemical Physics
(2008)
129
194708
(doi: 10.1063/1.3009629)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Journal of Chemical Physics
(2008)
129
194111
(doi: 10.1063/1.3012573)
Surface Energy and Surface Proton Order of Ice Ih
Phys Rev Lett
(2008)
101
155703
Manipulation and control of hydrogen bond dynamics in absorbed Ice nanoclusters
Physical Review Letters
(2008)
101
136102
Water, water everywhere?
Chemistry World
(2008)
5
36
Density oscillations in a nanoscale water film on salt: Insight from ab initio molecular dynamics
Journal of the American Chemical Society
(2008)
130
8572
(doi: 10.1021/ja8014296)
