Based on the relaxed S0-Z and S0-E configurations (in vapor, hexane and DMSO) as discussed above, we now look into the photoexcitation to S1 by means of MD simulation. For this, 2×5000 randomly depicted snapshots were taken from NVT runs for each isomer, subjected to instantaneous switching to the S1-MM model, and propagation from MD simulations. Relaxation in the S1 state was monitored in the NVE ensemble to avoid artificial damping of the kinetics by the thermostat algorithm.