Semi-Empirical Calculation of Bodipy Aggregate Spectroscopic Properties through Direct Sampling of Configurational Ensembles

Semi-Empirical Calculation of Bodipy Aggregate Spectroscopic Properties through Direct Sampling of Configurational Ensembles

Efficient prediction of the aggregation-induced callback of organic chromophores for utilization in molecular sensorics is a desirable development goal in modern computational chemistry. Dye aggregates are complicated to study when utilizing conventional quantum chemistry approaches, since they are...

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Bibliographic Details
Main Authors: Sergey Usoltsev, Artem Shagurin, Yuriy Marfin
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:International Journal of Molecular Sciences
Subjects:
BODIPY
aggregate
ZINDO
XTB
sTDA
sTDDFT
Online Access:https://www.mdpi.com/1422-0067/23/18/10955

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