The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study

[Image: see text] This paper deals with the development and first validation of a composite approach for the simulation of chiroptical spectra in solution aimed to strongly reduce the number of full QM computations without any significant accuracy loss. The approach starts from the quantum mechanica...

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Detalles Bibliográficos
Autores principales: Del Galdo, Sara, Fusè, Marco, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7222099/
https://www.ncbi.nlm.nih.gov/pubmed/32250614
http://dx.doi.org/10.1021/acs.jctc.0c00124

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7222099/
https://www.ncbi.nlm.nih.gov/pubmed/32250614
http://dx.doi.org/10.1021/acs.jctc.0c00124

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