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The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
We report a theoretical study of the adsorption of a set of small molecules (C(2)H(2), CO, CO(2), O(2), H(2)O, CH(3)OH, C(2)H(5)OH) on the metal centers of the “copper paddle-wheel”—a key structural motif of many MOFs. A systematic comparison between DFT of different rungs, single-reference post-HF...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840508/ https://www.ncbi.nlm.nih.gov/pubmed/35164179 http://dx.doi.org/10.3390/molecules27030912 |