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The aim is to understand how chemical modifications affect excited-state dynamics and charge separation in TPA-C60 donor-acceptor systems.

Chemical Modification-Regulated Excited-State Dynamics and Charge Separation in TPA-C60 Donor–Acceptor Systems: A Nonadiabatic Molecular Dynamics Study

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The aim is to understand how chemical modifications affect excited-state dynamics and charge separation in TPA-C60 donor-acceptor systems.
Utilized nonadiabatic molecular dynamics simulations to analyze excited-state behavior.
Investigated the effects of donor conjugation length and linker-group engineering on charge-transfer processes.
Demonstrated that varying donor conjugation length effectively modifies excited-state relaxation pathways.
Showed that linker-group engineering can influence charge-transfer behaviors in the TPA-C60 system.

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Nonadiabatic molecular dynamics study reveals how structural changes regulate excited-state behaviors in TPA-C60 systems.

Zhao et al. (2026) studied this question.

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