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- W3129795162 endingPage "616" @default.
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- W3129795162 abstract "Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization, nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to elucidate the details of ultrafast photoinduced energy and charge transfer events in organic multichromophoric systems. In this vein, we review an approach that combines first-principles parameterized lattice Hamiltonians with accurate quantum dynamical simulations using advanced multiconfigurational methods. Focusing on the elementary transfer steps in organic functional materials, we address coherent exciton migration and creation of charge transfer excitons in homopolymers, notably representative of the poly(3-hexylthiophene) material, as well as exciton dissociation at polymer:fullerene heterojunctions. We emphasize the role of coherent transfer, trapping effects due to high-frequency phonon modes, and thermal activation due to low-frequency soft modes that drive a diffusive dynamics." @default.
- W3129795162 created "2021-03-01" @default.
- W3129795162 creator A5024501668 @default.
- W3129795162 creator A5034098296 @default.
- W3129795162 creator A5053167978 @default.
- W3129795162 creator A5058249123 @default.
- W3129795162 date "2021-04-20" @default.
- W3129795162 modified "2023-10-05" @default.
- W3129795162 title "Quantum Dynamics of Exciton Transport and Dissociation in Multichromophoric Systems" @default.
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