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Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H(2) + Cu(111)
[Image: see text] Accurate modeling of heterogeneous catalysis requires the availability of highly accurate potential energy surfaces. Within density functional theory, these can—unfortunately—depend heavily on the exchange-correlation functional. High-level ab initio calculations, on the other hand...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2017
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5508338/ https://ncbi.nlm.nih.gov/pubmed/28514594 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00344 |
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