New paper! arxiv.org/abs/2606.12221
From building an effective model to simulate non-adiabatic dynamics in Y6 in the solid state, we noticed that spin-orbit-coupling was massively enhanced in (singlet charge transfer) <=> (triplet Frenkel) excitons. We attribute this to a generalised El-Sayed rule.
We construct a five-state model for photoexcitation in Y6 (BTP-4F) dimers, and then solve the non-adiabtic dynamics using the Hierarchical Equations of Motion (HEOM) method. We find that triplets are ...
