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

Internet

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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