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- Currently displaying 281 - 300 of 339 publications
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)
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
(2009)
80
075424
(doi: 10.1103/PhysRevB.80.075424)
Stone-Wales defects in graphene and other planarsp2-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.
Journal of Chemical Physics
(2009)
130
154303
(doi: 10.1063/1.3111035)
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 Condensed Matter and Materials Physics
(2009)
79
(doi: 10.1103/PhysRevB.79.075433)
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons
Physical Review B
(2009)
79
075433
(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
The Journal of chemical physics
(2008)
129
194111
(doi: 10.1063/1.3012573)
Surface Energy and Surface Proton Order of Ice Ih
Physical Review Letters
(2008)
101
155703
