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

[Image: see text] While density functional theory (DFT) is perhaps the most used electronic structure theory in chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the generalized gradient approximation (GGA) tends to fail miserably at describing gas-phase reactio...

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Detalles Bibliográficos
Autores principales: Gerrits, Nick, Smeets, Egidius W. F., Vuckovic, Stefan, Powell, Andrew D., Doblhoff-Dier, Katharina, Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7751010/
https://www.ncbi.nlm.nih.gov/pubmed/33295770
http://dx.doi.org/10.1021/acs.jpclett.0c02452

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7751010/
https://www.ncbi.nlm.nih.gov/pubmed/33295770
http://dx.doi.org/10.1021/acs.jpclett.0c02452

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