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- Currently displaying 141 - 160 of 207 publications
Ternary half-metallics and related binary compounds: Stoichiometry, surface states, and spin
– Physical Review B
(2004)
70,
245401
(doi: 10.1103/physrevb.70.245401)
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,
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}
– J Am Chem Soc
(2004)
126,
10962
(doi: 10.1021/ja048589y)
Car Exhaust Catalysis from First Principles: Selective NO Reduction under Excess O2 Conditions on Ir
– J Am Chem Soc
(2004)
126,
10746
(doi: 10.1021/ja0481833)
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)
Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)(2) dimer
– J Am Chem Soc
(2004)
126,
7336
(doi: 10.1021/ja049126c)
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)
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 of Si(114)-(2X1)
– 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
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)
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