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- Currently displaying 141 - 160 of 200 publications
Car Exhaust Catalysis from First Principles: Selective NO Reduction under Excess O2 Conditions on Ir.
ChemInform
(2004)
35
no
(doi: 10.1002/chin.200445018)
Role of nanostructured dual-oxide supports in enhanced catalytic activity: Theory of CO oxidation over Au/IrO2/TiO2
Physical Review Letters
(2004)
93
1
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}
J Am Chem Soc
(2004)
126
10962
(doi: 10.1021/ja048589y)
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 II: Microscopic reaction pathways for CHx -> CHx-1(x=1-3)
The Journal of Physical Chemistry B
(2004)
108
5920
(doi: 10.1021/jp037881r)
Theory of Methane Dehydrogenation on Pt{110}(1 × 2). Part I: Chemisorption of CHx(x= 0 −3)
Journal of Physical Chemistry B
(2004)
108
5909
(doi: 10.1021/jp037880z)
Electronic structure of a stepped semiconductor surface: Density functional theory of Si(114)-(2X1)
Physical Review B Condensed Matter and Materials Physics
(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{1 1 1}
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{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)(1 × 2)
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
Formation of interface states on a half-metal surface
Surface Science
(2002)
501
L185
Comparative theory of missing-row reconstructions: Pt{110}, Pt{211} and Pt{311}
Surface Science
(2001)
494
159
