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Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H(2) + Cu(111), D(2) + Ag(111), H(2) + Au(111), and D(2) + Pt(111)
[Image: see text] Accurately modeling heterogeneous catalysis requires accurate descriptions of rate-controlling elementary reactions of molecules on metal surfaces, but standard density functionals (DFs) are not accurate enough for this. The problem can be solved with the specific reaction paramete...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162760/ https://www.ncbi.nlm.nih.gov/pubmed/34084265 http://dx.doi.org/10.1021/acs.jpcc.0c11034 |