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- Currently displaying 201 - 220 of 256 publications
Chemical accuracy for the van der Waals density functional.
– J Phys Condens 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 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).
– Physical Review Letters
(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
– 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
– J Chem Phys
(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 - 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.
– 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
Manipulation and control of hydrogen bond dynamics in absorbed ice nanoclusters.
– Phys Rev Lett
(2008)
101,
136102