ArticleJournal of the American Chemical Society2023
Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Computation of Nonradiative Rates for High-Throughput Virtual Screening: Application to the Discovery of Potential TADF Molecules.Journal of chemical theory and computation · 2026Article
- Predicting room temperature phosphorescence of new organic molecules by combining physical models and data-driven methods.Chemical science · 2026Article
- Article
- On the Role of Electronic Correlation and State-Specific Environment Polarization in Singlet-Triplet Gap Inversion.Journal of computational chemistry · 2025Article
- Donor-Acceptor-Substituted 5-Azaazulenes.The Journal of organic chemistry · 2025Article
- Singlet-Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange-Correlation Functional.ACS omega · 2025Article
- Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores.ACS materials letters · 2025Article
- High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction.ACS catalysis · 2025Article
- The Importance of High-Frequency Modes in the Prediction of RISC Rates for TADF Molecules.The journal of physical chemistry letters · 2025Article
- Singlet-Triplet Inversions in Through-Bond Charge-Transfer States.The journal of physical chemistry letters · 2024Article
- From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.Journal of chemical theory and computation · 2024Article
- Revisiting Hafner's Azapentalenes: The Chemistry of 1,3-Bis(dimethylamino)-2-azapentalene.The Journal of organic chemistry · 2024Article
- Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.The journal of physical chemistry. A · 2024Article
- Artificial design of organic emittersChemical science · 2024Article
- Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps.Chemical science · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecules where the energy of the lowest excited singlet state is found below the energy of the lowest triplet state (inverted singlet-triplet molecules) are extremely rare. It is particularly challenging to discover new ones through virtual screening because the required wavefunction-based methods are expensive and unsuitable for high-throughput calculations. Here, we devised a virtual screening approach where the molecules to be considered with advanced methods are pre-selected with increasingly more sophisticated filters that include the evaluation of the HOMO-LUMO exchange integral and approximate CASSCF calculations. A final set of 7 candidates (0.05% of the initial 15 000) were verified to possess inversion between singlet and triplet states with state-of-the-art multireference methods (MS-CASPT2). One of them is deemed of particular interest because it is unrelated to other proposals made in the literature.
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Registered trials
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