Journal Article 4 time dependent density functional theory Research Support, Non-U.S. Gov't 2 COSMO 1 PCM 1 QM/MM 1 ab initio methods 1 mehr ... charge transfer 1 discrete and continuum solvation models 1 electrostatic embedding 1 energetic materials 1 excited states 1 exciton binding energy 1 fullerenes 1 hydrogen bond 1 low dimensional materials 1 molecular heterojunctions 1 nitro molecule 1 nitromethane 1 oligoacene 1 periodic systems 1 rate constants 1 singlet fission 1 singlet-triplet gap 1 solvatochromism 1 water solvation 1 weniger ...