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Updated: Sep 10, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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基于分子轨道参与的统计反应理论及其对有机反应的应用

Javier Oller1,2, Paul Geerlings3, Frank De Proft3

  • 1Departamento de Química Orgánica y Fisicoquímica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Olivos 1007, Santiago, Chile. javier.oller@ciq.uchile.cl.

Physical chemistry chemical physics : PCCP
|August 22, 2025
PubMed
概括

这项研究引入了一种新的理论,解释了超越边界分子轨道 (FMO) 理论的化学反应. 它解释了多个分子轨道贡献,改善了复杂反应和实验结果的预测.

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