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...

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Detalles Bibliográficos
Autores principales: Nattino, Francesco, Migliorini, Davide, Kroes, Geert-Jan, Dombrowski, Eric, High, Eric A., Killelea, Daniel R., Utz, Arthur L.
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

Internet

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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