404 citations · 3.1k across the 28 of their papers we have counts for
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cond-mat.mtrl-sci2004
Dissociation of O2 at Al(111): The Role of Spin Selection Rules
Joerg Behler, Bernard Delley, Soenke Lorenz +2
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the di…
cond-mat.mtrl-sci2004
The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics
Karsten Reuter, Daan Frenkel, Matthias Scheffler
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The und…