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Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
[Image: see text] Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach to model the spectral properties of solvated systems, its extensive use has been hampered by the lack of reliable parametrizations of solvents other than water. In this paper, we substantially...
| 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/PMC8582258/ https://www.ncbi.nlm.nih.gov/pubmed/34619965 http://dx.doi.org/10.1021/acs.jctc.1c00763 |