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Updated: May 24, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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线性振动式合模型的参数化用于退化电子状态

Dilara Farkhutdinova1,2, Severin Polonius1,2, Paul Karrer1

  • 1Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria.

The journal of physical chemistry. A
|March 4, 2025
PubMed
概括

本研究提出了一种强大的数值方法,用于计算复杂分子中的线性振动合 (LVC) 参数. 经过验证的方法准确地模拟了兴奋状态动态,并大大降低了非adiabatic模拟的计算成本.

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