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A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
[Image: see text] Based on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the noncovalent complexes in the S66 databas...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8901103/ https://www.ncbi.nlm.nih.gov/pubmed/34279923 http://dx.doi.org/10.1021/acs.jctc.1c00263 |