Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H(2) + Cu(111) and H(2) + Ag(111)

[Image: see text] Specific reaction parameter density functionals (SRP-DFs), which can describe dissociative chemisorption reactions on metals to within chemical accuracy, have so far been based on exchange functionals within the generalized gradient approximation (GGA) and on GGA correlation functi...

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Detalles Bibliográficos
Autores principales: Smeets, Egidius W. F., Voss, Johannes, Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6600505/
https://www.ncbi.nlm.nih.gov/pubmed/31149824
http://dx.doi.org/10.1021/acs.jpca.9b02914

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6600505/
https://www.ncbi.nlm.nih.gov/pubmed/31149824
http://dx.doi.org/10.1021/acs.jpca.9b02914

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