3 papers
cond-mat.mtrl-sci2026
Quantum dynamic simulation of triplet formation in an effective model of Y6 (BTP-4F)
Isabel Creed, Lucy J. F. Hart, Pranay Venkatesh +2
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 fin…
cond-mat.mtrl-sci2026
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
cond-mat.mtrl-sci2026
Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors
Tom Ward, Isabel Creed, Tim Rein +1
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormou…