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Updated: Jun 12, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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在激发状态中探索非共价相互作用:超越芳香性排泄物模型

Ariel C Jones1, Lars Goerigk1

  • 1School of Chemistry, The University of Melbourne, Parkville, Australia. lars.goerigk@unimelb.edu.au.

Physical chemistry chemical physics : PCCP
|September 24, 2024
PubMed
概括

时间依赖密度函数理论 (TD-DFT) 方法通常是由于缺少分散力而导致兴奋状态复合体的基础. 添加像D3 ((BJ) 这样的分散校正可以显著提高这些非共价相互作用的准确性.

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