Simulated evolution of fluorophores for light emitting diodes

The Journal of Chemical Physics
Yinan Shu, Benjamin G Levine

Abstract

Organic light emitting diodes based on fluorophores with a propensity for thermally activated delayed fluorescence (TADF) are able to circumvent limitations imposed on device efficiency by spin statistics. Molecules with a propensity for TADF necessarily have two properties: a small gap between the lowest lying singlet and triplet excited states and a large transition dipole moment for fluorescence. In this work, we demonstrate the use of a genetic algorithm to search a region of chemical space for molecules with these properties. This algorithm is based on a flexible and intuitive representation of the molecule as a tree data structure, in which the nodes correspond to molecular fragments. Our implementation takes advantage of hybrid parallel graphics processing unit accelerated computer clusters to allow efficient sampling while retaining a reasonably accurate description of the electronic structure (in this case, CAM-B3LYP/6-31G(∗∗)). In total, we have identified 3792 promising candidate fluorophores from a chemical space containing 1.26 × 10(6) molecules. This required performing electronic structure calculations on only 7518 molecules, a small fraction of the full space. Several novel classes of molecules which show promis...Continue Reading

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Citations

Nov 18, 2015·Journal of Chemical Theory and Computation·B Scott Fales, Benjamin G Levine
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Jan 16, 2021·The Journal of Chemical Physics·Chee-Kong LeeLiang Shi
Apr 17, 2021·Journal of Chemical Theory and Computation·Daniel S King, Laura Gagliardi
Aug 13, 2021·Journal of Chemical Theory and Computation·Leonardo Evaristo de Sousa, Piotr de Silva
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Mar 13, 2019·Journal of Chemical Theory and Computation·Chenru DuanHeather J Kulik
Jun 17, 2020·Journal of Chemical Theory and Computation·Chenru DuanHeather J Kulik
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Aug 26, 2021·The Journal of Physical Chemistry. a·Changhae Andrew Kim, Troy Van Voorhis
Jun 28, 2018·Journal of Chemical Information and Modeling·Shao-Yu LuPaul M Zimmerman
Jul 22, 2020·The Journal of Physical Chemistry Letters·Chenru DuanHeather J Kulik

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