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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |