ArticleJournal of computational chemistry2025
Emission Using Adaptable Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Emission Using Adaptable Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case.Journal of computational chemistry · 2025Article
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Authors and funding
3 authors.
Funding
Abstract
In this contribution, we describe how our methodology of tuning adaptable range separated hybrids (RSHs), recently developed to accurately predict absorption energy associated with charge transfer (CT) excitations, can be extended to take into account structural relaxation and used to predict emission in molecular systems. To test our model, we have focused on a series of thermally activated delayed fluorescence (TADF) emitters that have been the subject of intense theoretical and experimental investigation. The results obtained for these compounds show the very good accuracy of the adaptive tuning procedure of RSHs also for the prediction of emission energies and their balanced description of triplet and singlet excited states, confirming their potential for the exploration of excited states energy surfaces, including for the design of novel TADF compounds.
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Registered trials
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