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Updated: Dec 27, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge
Xiangtao Chen1, Wenhua Qiao1,2, Wenjing Miao1
1Computational Center for Property and Modification on Nanomaterials, College of Sciences, Liaoning Shihua University, Fushun, 113001, P.R. China.
Abstract:
In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer strength and migration length is proposed.
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