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- Currently displaying 301 - 320 of 330 publications
Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’
Faraday discussions
(2007)
136
287
(doi: 10.1039/b616689j)
Density functional theory study of flat and stepped NaCl(001)
Physical Review B Condensed Matter and Materials Physics
(2007)
76
075401
(doi: 10.1103/physrevb.76.075401)
Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more
Applied Physics A Materials Science and Processing
(2006)
85
415
(doi: 10.1007/s00339-006-3695-9)
“Textbook” Adsorption at “Nontextbook” Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces
Physical review letters
(2006)
97
046802
Revisiting the structure of the p(4×4) surface oxide on Ag(111)
Physical review letters
(2006)
96
146101
Exploring the catalytic activity of a noble metal: The Ag catalyzed ethylene epoxidation reaction
(2006)
389
(doi: 10.1142/9781860948053_0014)
When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films
(2005)
23
1487
(doi: 10.1116/1.2049302)
Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory.
Physical Review Letters
(2004)
93
116101
Density functional theory study of the interaction of monomeric water with the Ag{111} surface -: art. no. 205411
Physical Review B Condensed Matter and Materials Physics
(2004)
69
205411
(doi: 10.1103/physrevb.69.205411)
Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange -: art. no. 136104
Physical review letters
(2004)
92
136104
Insight intoH2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
Physical Review B
(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 the4×4surface oxide phase on Ag{111}: A combined density-functional theory and STM simulation study
Physical Review B Condensed Matter and Materials Physics
(2003)
68
075413
(doi: 10.1103/physrevb.68.075413)
Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100].
Physical review letters
(2003)
90
4
General model for water monomer adsorption on close-packed transition and noble metal surfaces - art. no. 216102
Physical review letters
(2003)
90
216102
New Insights into Ethene Epoxidation on Two Oxidized Ag{111} Surfaces
J Am Chem Soc
(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
