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Updated: Jun 20, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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在TADF中比较电荷转移激发状态的发电者: ΔDFT在排放能量方面表现优于TD-DFT

Thomas Froitzheim1, Lukas Kunze1, Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.

The journal of physical chemistry. A
|July 19, 2024
PubMed
概括

在有机发光二极管中准确地建模电荷转移激发状态是具有挑战性的. 国家特定的不受限制的Kohn-Sham DFT与溶解模型为排放能量提供了特殊的准确性,性能优于TDA-DFT.

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