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Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges
[Image: see text] The Quantum Theory of Atoms in Molecules (QTAIM) provides an intuitive, yet physically sound, strategy to determine the partial charges of any chemical system relying on the topology induced by the electron density ρ(r) . In a previous work [J. Chem. Phys.2022, 156, 014112], we int...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10336973/ https://www.ncbi.nlm.nih.gov/pubmed/37339425 http://dx.doi.org/10.1021/acs.jcim.3c00597 |