R. Crespo-Otero

Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections

Understanding light-activated processes in molecular rotors is essential for applications ranging from energy storage to light-emitting materials. Rotation around single bonds provides an efficient nonradiative decay pathway, leading many molecular rotors to undergo quenching across environments. Nonadiabatic dynamics...