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  • Currently displaying 221 - 240 of 252 publications
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
B Santra, A Michaelides, M Scheffler
– The Journal of Chemical Physics
(2007)
127,
184104
The unhappy marriage of transition and noble metal atoms: A new way to enhance catalytic activity? (A perspective on: “When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver–rhodium bimetallic surfaces” by O.R. Inderwildi, S.J. Jenkins, D.A. King)
A Michaelides
– Surface Science
(2007)
601,
3529
Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’
A Michaelides
– Faraday Discuss
(2007)
136,
287
Density functional theory study of flat and stepped NaCl(001)
B Li, A Michaelides, M Scheffler
– Physical Review B - Condensed Matter and Materials Physics
(2007)
76,
075401
Ice nanoclusters at hydrophobic metal surfaces
A Michaelides, K Morgenstern
– Nature materials
(2007)
6,
597
Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more
A Michaelides
– Applied Physics A: Materials Science and Processing
(2006)
85,
415
“Textbook” Adsorption at “Nontextbook” Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces
B Li, A Michaelides, M Scheffler
– Phys Rev Lett
(2006)
97,
046802
Revisiting the Structure of thep(4×4)Surface Oxide on Ag(111)
J Schnadt, A Michaelides, J Knudsen, RT Vang, K Reuter, E Laegsgaard, M Scheffler, F Besenbacher
– Physical Review Letters
(2006)
96,
146101
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 and 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 -: art. no. 205411
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
– Physical Review Letters
(2004)
92,
136104
Insight into H2O-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 the4×4surface 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 - Condensed Matter and Materials Physics
(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,
4
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
– J Am Chem Soc
(2003)
125,
3704