A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole

A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole

In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for...

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Bibliographic Details
Main Authors: Cheng Giuseppe Chen, Massimiliano Aschi, Marco D’Abramo, Andrea Amadei
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:Molecules
Subjects:
indole
vibronic transitions
QM/MM
electronic states
theoretical chemistry
computational chemistry
Online Access:https://www.mdpi.com/1420-3049/27/23/8135

Internet

https://www.mdpi.com/1420-3049/27/23/8135

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