ArticleHeliyon2024
Comparative study of TDDFT and TDDFT-based STEOM-DLPNO-CCSD calculations for predicting the excited-state properties of MR-TADF.
Article in Heliyon, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Computational Insights into the Effect of Noncovalent S···S Interaction on the Excited-State Characteristics of Multiresonant Fluorophore.Molecules (Basel, Switzerland) · 2026Article
- Water-Mediated Electronic Modulation in Boron-Nitrogen Multi-resonance Thermally Activated Delayed Fluorescence Emitters.The journal of physical chemistry letters · 2026Article
- Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software.Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
2 authors.
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Abstract
The time dependent density functional theory (TDDFT) and TDDFT/similarity transformed EOM domain-based local pair natural orbital CCSD (STEOM-DLPNO-CCSD) calculations were explored to estimate their validity in predicting the excited-state properties of multi-resonant thermally activated delayed fluorescence (MR-TADF) materials. Obviously, it was demonstrated that TDDFT calculation is inadequate to provide the quantitative prediction of the lowest singlet excited-state (S
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