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Updated: Jul 6, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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在OH + HO2 → O2 + H2 O的量子动力学的基于网格的表示下构建一个模式组合哈密尔顿式

Qingfei Song1, Xingyu Zhang1, Zekai Miao1

  • 1Department of Chemistry, Northwestern Polytechnical University, West Youyi Road 127, Xi'an 710072, China.

Journal of chemical theory and computation
|January 10, 2024
PubMed
概括

一个新的框架构建了一个OH + HO2反应的模式组合哈密尔顿运算子. 这种方法使用自动轨迹计算和一种新的CPD-mc-GPR方法来改进反应概率计算.

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