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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...
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| Publicado no: | J Phys Chem C Nanomater Interfaces |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2021
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8162760/ https://ncbi.nlm.nih.gov/pubmed/34084265 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.0c11034 |
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