ArticleThe journal of physical chemistry. A2024
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Insights Into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory.Nature communications · 2026Article
- Particle-Hole Symmetry Breaking in Nitrogen-Decorated Triphenylmethyl Radical Emitters.The journal of physical chemistry. A · 2026Article
- Organic Diradicals Bridged by Inverted Singlet-Triplet Units for Optical-Spin Interfaces.Journal of chemical theory and computation · 2026Article
- 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
- Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores.ACS materials letters · 2025Article
- Machine learning and data-driven methods in computational surface and interface science.npj computational materials · 2025Review
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Authors and funding
4 authors.
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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.
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