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A computational approach for modeling electronic circular dichroism of solvated chromophores
The present study consists in a novel computational protocol to model the UV‐circular dichroism spectra of solvated species. It makes use of quantum‐chemical calculations on a series of conformations of a flexible chromophore or on a series of chromophore/solvent clusters extracted from molecular dy...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9825941/ https://www.ncbi.nlm.nih.gov/pubmed/36134712 http://dx.doi.org/10.1002/jcc.27001 |