ArticleFaraday discussions2026
Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.
Article in Faraday discussions, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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 simulations offer a route to disentangling competing decay channels, but the predicted mechanisms depend sensitively on the level of theory. Here, we examine how different electronic-structure methods shape the topology of conical intersections and, in turn, the photochemical behaviour of
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