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Updated: Sep 13, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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通过嵌套的 Aufbau 抑制合集群进行快速准确的电荷转移激发

Harrison Tuckman1, Eric Neuscamman1,2

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

The journal of physical chemistry letters
|July 28, 2025
PubMed
概括

这项研究引入了一种新的计算方法,用于模拟分子中的电荷转移. 这种方法降低了计算成本,并提高了大型系统的准确性,使复杂的化学模拟更容易获得.

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