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...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:J Chem Theory Comput
Hlavní autoři: Mancini, Giordano, Del Galdo, Sara, Chandramouli, Balasubramanian, Pagliai, Marco, Barone, Vincenzo
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2020
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC8009517/
https://ncbi.nlm.nih.gov/pubmed/32697580
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00454
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!

Podobné jednotky