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Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface
[Image: see text] The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a challenge in terms of both cost and accuracy, and quantum-embedding methods are promising, especially for...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393885/ https://www.ncbi.nlm.nih.gov/pubmed/35939641 http://dx.doi.org/10.1021/acs.jpclett.2c01915 |