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Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
[Image: see text] Although important to heterogeneous catalysis, the ability to accurately model reactions of polyatomic molecules with metal surfaces has not kept pace with developments in gas phase dynamics. Partnering the specific reaction parameter (SRP) approach to density functional theory wit...
Autores principales: | Nattino, Francesco, Migliorini, Davide, Kroes, Geert-Jan, Dombrowski, Eric, High, Eric A., Killelea, Daniel R., Utz, Arthur L. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2016
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4939468/ https://www.ncbi.nlm.nih.gov/pubmed/27284787 http://dx.doi.org/10.1021/acs.jpclett.6b01022 |
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