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  • Currently displaying 221 - 240 of 244 publications
EXPLORING THE CATALYTIC ACTIVITY OF A NOBLE METAL: THE Ag CATALYZED ETHYLENE EPOXIDATION REACTION
ML Bocquet, A Michaelides
(2006)
389
When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?
A Michaelides, K Reuter, M Scheffler
– Journal of Vacuum Science & Technology A Vacuum Surfaces and Films
(2005)
23,
1487
Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory
J Cerdá, A Michaelides, M-L Bocquet, PJ Feibelman, T Mitsui, M Rose, E Fomin, M Salmeron
– Phys Rev Lett
(2004)
93,
116101
Density functional theory study of the interaction of monomeric water with the Ag{111} surface
VA Ranea, A Michaelides, R Ramirez, JA Verges, PL de Andres, DA King
– Physical Review B - Condensed Matter and Materials Physics
(2004)
69,
205411
Water Dimer Diffusion on Pd{111} Assisted by an H-Bond Donor-Acceptor Tunneling Exchange
VA Ranea, A Michaelides, R Ramírez, PL de Andres, JA Vergés, DA King
– Phys Rev Lett
(2004)
92,
136104
Insight intoH2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
A Michaelides, A Alavi, DA King
– Physical Review B
(2004)
69,
113404
First-principles study ofH2Odiffusion on a metal surface: H2Oon Al{100}
A Michaelides, VA Ranea, PL de Andres, DA King
– Physical Review B - Condensed Matter and Materials Physics
(2004)
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
ML Bocquet, A Michaelides, P Sautet, DA King
– Physical Review B
(2003)
68,
075413
Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W{100}
A Michaelides, P Hu, M-H Lee, A Alavi, DA King
– Phys Rev Lett
(2003)
90,
246103
General model for water monomer adsorption on close-packed transition and noble metal surfaces
A Michaelides, VA Ranea, PL de Andres, DA King
– Physical Review Letters
(2003)
90,
2161021
New insights into ethene epoxidation on two oxidized Ag[111] surfaces.
M-L Bocquet, A Michaelides, D Loffreda, P Sautet, A Alavi, DA King
– J Am Chem Soc
(2003)
125,
5620
Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
A Michaelides, Z-P Liu, CJ Zhang, A Alavi, DA King, P Hu
– Journal of the American Chemical Society
(2003)
125,
3704
Different Surface Chemistries of Water on Ru{0001}:  From Monomer Adsorption to Partially Dissociated Bilayers
A Michaelides, A Alavi, DA King
– J Am Chem Soc
(2003)
125,
2746
Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111}
A Michaelides, ML Bocquet, P Sautet, A Alavi, DA King
– Chemical Physics Letters
(2003)
367,
344
Hydrogenation of S to H2S on Pt(111): A first-principles study
A Michaelides, P Hu
– The Journal of Chemical Physics
(2001)
115,
8570
Catalytic water formation on platinum: A first-principles study
A Michaelides, P Hu
– J Am Chem Soc
(2001)
123,
4235
A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces
A Michaelides, P Hu
– Journal of Chemical Physics
(2001)
114,
5792
Softened C–H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study
A Michaelides, P Hu
– The Journal of Chemical Physics
(2001)
114,
2523
A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt
A Michaelides, P Hu
– Journal of Chemical Physics
(2001)
114,
513
Insight into Microscopic Reaction Pathways in Heterogeneous Catalysis
A Michaelides, P Hu
– Journal of the American Chemical Society
(2000)
122,
9866