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cond-mat.mtrl-sci2007★ 155 cited
Representing molecule-surface interactions with symmetry-adapted neural networks
Jorg Behler, Sonke Lorenz, Karsten Reuter
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been…
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…