Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

[Image: see text] Multiscale QM/MM approaches have become the most suitable and effective methods for the investigation of spectroscopic properties of medium- or large-size chromophores in condensed phases. On these grounds, we are developing a novel workflow aimed at improving the generality, relia...

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Detalles Bibliográficos
Autores principales: Mancini, Giordano, Del Galdo, Sara, Chandramouli, Balasubramanian, Pagliai, 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/PMC8009517/
https://www.ncbi.nlm.nih.gov/pubmed/32697580
http://dx.doi.org/10.1021/acs.jctc.0c00454

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009517/
https://www.ncbi.nlm.nih.gov/pubmed/32697580
http://dx.doi.org/10.1021/acs.jctc.0c00454

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