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Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges
[Image: see text] In this work, we implemented the embedded cluster reference interaction site model (EC-RISM) originally developed by Kloss, Heil, and Kast (J. Phys. Chem. B2008, 112, 4337–4343). This method combines quantum mechanical calculations with the 3D reference interaction site model (3D-R...
| 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/PMC9036516/ https://www.ncbi.nlm.nih.gov/pubmed/35394778 http://dx.doi.org/10.1021/acs.jpca.1c07904 |