Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

[Image: see text] Catalysis models involving metal surfaces and gases are regularly based on density functional theory (DFT) calculations at the generalized gradient approximation (GGA). Such models may have large errors in view of the poor DFT-GGA description of gas-phase molecules with multiple bo...

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Detalles Bibliográficos
Autores principales: Urrego-Ortiz, Ricardo, Builes, Santiago, Calle-Vallejo, Federico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9479071/
https://www.ncbi.nlm.nih.gov/pubmed/36123997
http://dx.doi.org/10.1021/acs.iecr.2c02111

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9479071/
https://www.ncbi.nlm.nih.gov/pubmed/36123997
http://dx.doi.org/10.1021/acs.iecr.2c02111

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