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Updated: Jan 9, 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

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基于区块定位的Kohn-Sham轨道的质子合电子转移的大规模建模

Lukas Lampe1, Takeshi Yanai2,3, Johannes Neugebauer1

  • 1University of Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 36, 48149 Münster, Germany.

Journal of chemical theory and computation
|December 5, 2025
PubMed
概括

计算质子合电子转移 (PCET) 反应速率是复杂的. 多态密度函数理论与区块定位的Kohn-Sham (BLKS) 轨道提供了一个可扩展的替代传统方法,用于准确的振动合计算.

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