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Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution

[Image: see text] A general approach enforcing nonperiodic boundary conditions for the computation of spectroscopic properties in solution has been improved including an effective description of charge-transfer contributions and coordination number adjustment for explicit solvent molecules. Both con...

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Detalles Bibliográficos
Autores principales:	Barone, Vincenzo, Carnimeo, Ivan, Mancini, Giordano, Pagliai, Marco
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9026056/ https://www.ncbi.nlm.nih.gov/pubmed/35474835 http://dx.doi.org/10.1021/acsomega.2c01110

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