(A) Sampling configurations using AIMD where we treat the chromophore quantum mechanically (with QM) and the solvent with fixed molecular mechanical (MM) point charges (B) Performing QM/MM electronic structure calculations on AIMD snapshots (computing excitation energies, geometry optimization, and normal modes) (C) Generating spectra using combined ensemble-Franck-Condon (E-FC) methods (D) Aligning spectral lineshapes for better comparison with experiment