Excitation energies computed along an atomistic molecular dynamics trajectory can be used to simulate both linear and nonlinear optical spectroscopies, including absorption, emission, transient absorption, and two-dimensional electronic spectroscopy. This technique allows us to separate the roles of specific solvent interactions within the 2DES signal. Here, for the case of the cresyl violet chromophore in methanol, I will analyze the role of hydrogen bonding, solvent around the pi system chromophore, and long-range solvent polarization on the simulated 2DES.  Additionally, to illuminate the variability in the underlying molecular dynamics, I will compare spectral results from ab initio molecular dynamics to those obtained with two different classical force fields.

Disentangling solvent effects and comparing force fields in atomistic 2DES simulations

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