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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5508338/ https://www.ncbi.nlm.nih.gov/pubmed/28514594 http://dx.doi.org/10.1021/acs.jctc.7b00344 |