Predictive study, using density functional theory and time dependent ...

First, we present background theory defining the linear vibronic coupling problem in the context of our solvated chromophore, methylene blue.







Influence of non-adiabatic effects on linear absorption spectra in the ...
Vibrational frequencies in the excited state are very similar in TD-B3LYP and TD-B3LYP/TDA, but some peak intensities are different in the two ...
First principles theoretical spectroscopy of methylene blue
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