Cover Image, Volume 12, Issue 6

Abstract

The cover image is based on the Focus Article New phase space formulations and quantum dynamics approaches by Xin He et al., https://doi.org/10.1002/wcms.1619. image

Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission

“…72 In addition, the computational results (by either OM2/MRCI or XMS-CASPT2) suggest that the energy barriers for reaching both CIs in the cis -stilbene system are lower than that for approaching the twist-CI in the trans -stilbene, implying that it is much easier and faster for cis -stilbene to cross the CI regions than trans -stilbene, resulting in a much lower fluorescence quantum yield of cis -stilbene as experimentally observed. The quantitative ratios of interconversion processes after long-time irradiation may be explored with nonadiabatic dynamics on a long-time scale, for which computational methods (such as phase space mapping approaches 94–96 ) could be considered in future studies.…”