Our pipeline to compute thermal barriers of photoswitchesš” is out!š„³ We especially focused on NBDs for MOSTš and imines, but also stilbenes and DAEs. Try it out! You need just chemdraws and freeware to get libraries computed
doi.org/10.1002/cptc...
A semi-automated pipeline for the transition state search of molecular switches (PiTS3) is reported, which facilitates the search, optimization, and conformational analysis of transition states of ph...
