Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods
Ajay Khanna,
Sapana V. Shedge,
Tim J. Zuehlsdorff
et al.
Abstract:Accurately modeling absorption and fluorescence spectra for molecules in solution poses a challenge due to the need to incorporate both vibronic and environmental effects, as well as the necessity of accurate excited state electronic structure calculations. Nuclear ensemble approaches capture explicit environmental effects, Franck–Condon methods capture vibronic effects, and recently introduced ensemble-Franck–Condon approaches combine the advantages of both methods. In this study, we present and analyze simul… Show more
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