Journal Article 3229-70-7 DFT and TD‐DFT calculations Phenols Protons Research Support, Non-U.S. Gov't TDDFT cost‐effective computations density based indexes density functional theory diarylindenotetracene crystal electronic adiabaticity degree electronic and vibrational properties electronic dynamics excited states indenotetracene intermolecular interactions light‐driven molecular rotors non adiabatic coupling organic semiconductors phenoxy radical photo-induced charge-transfer proton coupled electron transfer real-time TD-DFT solvation substituent effects