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- Currently displaying 261 - 280 of 330 publications
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
Journal of Chemical Physics
(2011)
134
134701
(doi: 10.1063/1.3569134)
Quantum nature of the hydrogen bond
Proceedings of the National Academy of Sciences of the United States of America
(2011)
108
6369
(doi: 10.1073/pnas.1016653108)
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
Surface Science
(2011)
605
689
(doi: 10.1016/j.susc.2011.01.004)
c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects
Physical review letters
(2011)
106
046103
To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
Physical Review Letters
(2011)
106
026101
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics
The Journal of Chemical Physics
(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 Condensed Matter and Materials Physics
(2010)
81
153410
(doi: 10.1103/physrevb.81.153410)
Proton transfer in adsorbed water dimers.
Physical chemistry chemical physics : PCCP
(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
(2010)
22
074203
Surface energy and surface proton order of the ice Ih basal and prism surfaces.
J Phys Condens Matter
(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 : an Institute of Physics journal
(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 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)
Phys Rev Lett
(2009)
103
026101
