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Updated: Jun 25, 2026

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

時間依存密度関数理論を用いた分子複合体における電荷移転刺激の信頼性の高い予測

Tamar Stein1, Leeor Kronik, Roi Baer

  • 1Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Journal of the American Chemical Society
|February 26, 2009
PubMed
まとめ

ここでは,時間依存密度関数理論を用いて分子複合体における電荷移転興奮を計算するための定量的な方法を示します. このアプローチは,さまざまな芳香性ドナー-受容体システムにおける正確な予測のために,範囲分離されたハイブリッド機能を使用します.

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