The atomistic modeling of electronic spectroscopy for chromophores in aqueous solutions requires accurate ab-initio description of electronic excitation, and its interaction with molecular vibrations in the presence of highly polarizable water molecules. Here I will present our recent efforts in modeling linear absorption and two-dimensional electronic spectroscopy of an organic dye molecule, methylene blue, in water using a fully dynamical approach. The effects of molecular vibrations and water polarization on the spectra will be discussed. Based on our findings, I will also suggest some efficient protocols for atomistic spectral simulations.

Atomistic modeling of electronic spectroscopy for organic chromophores in aqueous solutions

2019 Fall National Meeting

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