B. Dunietz

Dielectric-Screened Functionals for Cis–Trans Excitation Energies of Solvated Azobenzene Derivatives: Screening Trends in Comparison with Experiment and Published GW/BSE Calculations

Accurate modeling of electronically excited states in solution is essential for the rational design of photoactive molecular systems, but requires a reliable treatment of environmental effects. We present a mean-field approach that combines density functional theory with a polarizable continuum model (PCM) to account f...