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- Currently displaying 141 - 160 of 201 publications
Role of nanostructured dual-oxide supports in enhanced catalytic activity: Theory of CO oxidation over Au/IrO2/TiO2
Physical Review Letters
(2004)
93
1
Role of nanostructured dual-oxide supports in enhanced catalytic activity: Theory of CO oxidation over Au/IrO2/TiO2
Physical review letters
(2004)
93
156102
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: C6H6/2O 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}(1 × 2). Part I: 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 chx → Chx-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
(2004)
69
085303
(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 {211} surfaces of Pt and Ni
Surface Science
(2003)
538
171
Theory of NO/K phase mixing, separation and catalytic promoter action on Co{101̄0}
Surface Science
(2003)
529
312
A tilt-dependent diffusional potential energy landscape: benzyne on Ir{1 0 0}
Chemical Physics Letters
(2003)
367
116
Long-range ordering of methylidyne on Pt(110)(1 × 2)
The 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}
The 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 {10(1)over-bar0}
Surface Science
(2002)
504
138
Formation of interface states on a half-metal surface
Surface Science
(2002)
501
l185
