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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Detalles Bibliográficos
Autores principales: Doblhoff-Dier, Katharina, Meyer, Jörg, Hoggan, Philip E., Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
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

Internet

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

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