Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

► LR-TDDFT-based trajectory surface hopping with explicit solvent interactions. ► Excited states energies, forces, and nonadiabatic couplings within LR-TDDFT. ► Study of the ultrafast excited state dynamics of [Ru(bpy)3]2+ in water.