Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
Author:
Affiliation:
1. Leiden Institute of Chemistry, Leiden University, Gorlaeus Laboratories, P.O. Box 9502, 2300 RA Leiden, The Netherlands
2. Department of Chemistry, University of California, Irvine, California 92697, United States
Funder
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c02452
Reference112 articles.
1. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
2. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
3. Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
4. Chemically Accurate Simulation of a Prototypical Surface Reaction: H 2 Dissociation on Cu(111)
5. Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment
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