ArticleJournal of chemical theory and computation2024
Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Controlling the fate of two triplet states: solid-state annihilator design for photon upconversion.Chemical science · 2026Review
- Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling.Journal of chemical theory and computation · 2026Article
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Authors and funding
3 authors.
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Abstract
Triplet-triplet annihilation photon upconversion (TTA-UC) is a process able to repackage two low-frequency photons into light of higher energy. This transformation is typically orchestrated by the electronic degrees of freedom within organic compounds possessing suitable singlet and triplet energies and electronic couplings. In this work, we propose a computational protocol for the assessment of electronic couplings crucial to TTA-UC in molecular materials and apply it to the study of crystal rubrene. Our methodology integrates sophisticated yet computationally affordable approaches to quantify couplings in singlet and triplet energy transfer, the binding of triplet pairs, and the fusion to the singlet exciton. Of particular significance is the role played by charge-transfer states along the
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