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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2004 · cond-mat.mtrl-sciShow all

4 papers · 2 filters

cond-mat.mtrl-sci2004★ 294 cited

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★ 36 cited

Image states in metal clusters

Patrick Rinke, Kris Delaney, P. Garcia-Gonzalez +1

The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium cl…

cond-mat.mtrl-sci2004★ 321 cited

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…

cond-mat.mtrl-sci2004★ 144 cited

Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions

Karsten Reuter, Catherine Stampfl, Matthias Scheffler

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials sci…