Arylsilane derivatives of 1,3-diphenylisobenzofuran (DPBF) for better organic transistor applications and photophysical properties

An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method

“…The quantum mechanical (QM) or quantum-classical (QC) molecular dynamical calculations are crucial in order to properly interpret the ultrafast experiments in femtochemistry − of various contemporary investigations. In this context, the nonadiabatic dynamics − has recently concentrated on simulating more realistic molecular systems with practical applications, such as solar energy conversion − and energy storage, − in addition to studying model systems for the development of technical accuracy. The conical intersections (CIs) − of the potential energy surfaces (PESs) play an important role in many dynamical events arising from nonadiabatic effects that demand a stringent QM treatment because of the underlying pure quantum phenomena.…”