{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Jorner K"],"funding":["Natural Sciences and Engineering Research Council of Canada","Canada First Research Excellence Fund","Social Sciences and Humanities Research Council of Canada","Canadian Institute for Advanced Research","Natural Resources Canada","Canadian Institutes of Health Research","Vetenskapsr?det"],"pagination":["2445-2456"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10983003"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["128(12)"],"pubmed_abstract":["Molecules with an inverted energy gap between their first singlet and triplet excited states have promising applications in the next generation of organic light-emitting diode (OLED) materials. Unfortunately, such molecules are rare, and only a handful of examples are currently known. High-throughput virtual screening could assist in finding novel classes of these molecules, but current efforts are hampered by the high computational cost of the required quantum chemical methods. We present a method based on the semiempirical Pariser-Parr-Pople theory augmented by perturbation theory and show that it reproduces inverted gaps at a fraction of the cost of currently employed excited-state calculations. Our study paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation of OLED materials."],"journal":["The journal of physical chemistry. A"],"pubmed_title":["Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method."],"pmcid":["PMC10983003"],"funding_grant_id":["2020-00314"],"pubmed_authors":["Lavigne C","Aspuru-Guzik A","Jorner K","Pollice R"],"additional_accession":[]},"is_claimable":false,"name":"Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.","description":"Molecules with an inverted energy gap between their first singlet and triplet excited states have promising applications in the next generation of organic light-emitting diode (OLED) materials. Unfortunately, such molecules are rare, and only a handful of examples are currently known. High-throughput virtual screening could assist in finding novel classes of these molecules, but current efforts are hampered by the high computational cost of the required quantum chemical methods. We present a method based on the semiempirical Pariser-Parr-Pople theory augmented by perturbation theory and show that it reproduces inverted gaps at a fraction of the cost of currently employed excited-state calculations. Our study paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation of OLED materials.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Mar","modification":"2025-04-22T08:19:50.909Z","creation":"2025-04-05T22:30:06.316Z"},"accession":"S-EPMC10983003","cross_references":{"pubmed":["38485448"],"doi":["10.1021/acs.jpca.3c06357"]}}