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- Currently displaying 141 - 160 of 199 publications
Car exhaust catalysis from first principles: Selective NO reduction under excess O2 conditions on Ir
Journal of the American Chemical Society
(2004)
126
10746
(doi: 10.1021/ja0481833)
Driving forces for self-organized coadsorption: C6H 6/2O and C6H6/2CO on Ni{111}
Journal of the American Chemical Society
(2004)
126
10962
(doi: 10.1021/ja048289y)
Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer
Journal of the American Chemical Society
(2004)
126
7336
(doi: 10.1021/ja049126c)
Theory of methane dehydrogenation on Pt{110}(1x2). Part 1: Chemisorption of CHx (x=0-3)
The Journal of Physical Chemistry B
(2004)
108
5909
(doi: 10.1021/jp037880z)
Theory of Methane Dehydrogenation on Pt{110}(1 × 2). Part II: Microscopic Reaction Pathways for CH x → CH x - 1 (x = 1−3)
Journal of Physical Chemistry B
(2004)
108
5920
(doi: 10.1021/jp037881r)
Electronic structure of a stepped semiconductor surface: Density functional theory ofSi(114)−(2×1)
Physical Review B Condensed Matter and Materials Physics
(2004)
69
853031
(doi: 10.1103/physrevb.69.085303)
Surface infra-red emission during alkali–metal incorporation at an oxide surface
Surface Science
(2004)
550
l27
(doi: 10.1016/j.susc.2003.11.043)
Chapter 8 Spin-polarised surfaces: Current state of density functional theory investigations
(2004)
15
261
Step-Enhanced Selectivity of NO Reduction on Platinum-Group Metals
Journal of the American Chemical Society
(2003)
125
14660
(doi: 10.1021/ja0372208)
First principles studies of chemisorbed O on Ni{111}
Surface Science
(2003)
543
12
(doi: 10.1016/j.susc.2003.08.002)
First-principles theory and microcalorimetry of CO adsorption on the {2 1 1} surfaces of Pt and Ni
Surface Science
(2003)
538
171
Theory of NO/K phase mixing, separation and catalytic promoter action on Co{1 0 (1)over-bar 0}
Surface Science
(2003)
529
312
A tilt-dependent diffusional potential energy landscape: benzyne on Ir{100}
Chemical Physics Letters
(2003)
367
116
Long-range ordering of methylidyne on Pt{110}(1x2)
Journal of Chemical Physics
(2002)
117
3951
(doi: 10.1063/1.1483847)
Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir{100}
Journal of Chemical Physics
(2002)
117
819
(doi: 10.1063/1.1483064)
Theory of CO adsorption on Co{101̄0}
Surface Science
(2002)
504
138
Theory of CO adsorption on Co{101̄0}
Surface Science
(2002)
504
138
Formation of interface states on a half-metal surface
Surface Science
(2002)
501
L185
Minority metallic surface states of a half-metallic ferrimagnet
Surface Science
(2001)
494
L793
Comparative theory of missing-row reconstructions: Pt{110}, Pt{211} and Pt{311}
Surface Science
(2001)
494
159
