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- Currently displaying 321 - 339 of 339 publications
Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations - art. no. 113404
Physical Review B Condensed Matter and Materials Physics
(2004)
69
113404
(doi: 10.1103/PhysRevB.69.113404)
First-principles study of H2O diffusion on a metal surface: H2O on Al{100}
Physical Review B Condensed Matter and Materials Physics
(2004)
69
075409
(doi: 10.1103/PhysRevB.69.075409)
Initial stages in the oxidation and reduction of the 4×4 surface oxide phase on Ag(111): A combined density-functional theory and STM simulation study
Physical Review B
(2003)
68
075413
(doi: 10.1103/PhysRevB.68.075413)
Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption onW{100}
Phys Rev Lett
(2003)
90
246103
General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
Physical Review Letters
(2003)
90
2161021
New insights into ethene epoxidation on two oxidized Ag[111] surfaces.
Journal of the American Chemical Society
(2003)
125
5620
(doi: 10.1021/ja0297741)
Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
Journal of the American Chemical Society
(2003)
125
3704
(doi: 10.1021/ja027366r)
Different Surface Chemistries of Water on Ru{0001}: From Monomer Adsorption to Partially Dissociated Bilayers
Journal of the American Chemical Society
(2003)
125
2746
(doi: 10.1021/ja028855u)
Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1}
Chemical Physics Letters
(2003)
367
344
Hydrogenation of S to H2S on Pt(111): A first-principles study
Journal of Chemical Physics
(2001)
115
8570
(doi: 10.1063/1.1410390)
Catalytic water formation on platinum: a first-principles study.
J Am Chem Soc
(2001)
123
4235
(doi: 10.1021/ja003576x)
A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces
Journal of Chemical Physics
(2001)
114
5792
(doi: 10.1063/1.1352731)
Softened C-H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study
The Journal of Chemical Physics
(2001)
114
2523
(doi: 10.1063/1.1345907)
Density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt
Journal of Chemical Physics
(2001)
114
513
(doi: 10.1063/1.1328746)
Insight into microscopic reaction pathways in heterogeneous catalysis [16]
Journal of the American Chemical Society
(2000)
122
9866
(doi: 10.1021/ja0011919)
A first principles study of CH3 dehydrogenation on Ni(111)
Journal of Chemical Physics
(2000)
112
8120
(doi: 10.1063/1.481412)
A density functional theory study of CH2 and H adsorption on Ni(111)
The Journal of Chemical Physics
(2000)
112
6006
(doi: 10.1063/1.481173)
Methyl chemisorption on Ni(111) and C H M multicentre bonding: a density functional theory study
Surface Science
(1999)
437
362
Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation
Journal of Chemical Physics
(1999)
111
1343
(doi: 10.1063/1.479392)
