Combined influence of the QM methods, active space size, Franck-Condon approximation, Herzberg-Teller effect and Duschinsky effect on vibrationally resolved electronic spectra: insights from firefly oxyluciferin.

Theoretical simulations of vibrationally resolved electronic spectra not only allow direct comparison with experimental results but also enable simulations under conditions that are experimentally challenging, such as in the gas phase. For instance,…

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