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Updated: Jan 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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来自运动方程冷对型合集群方法的电子亲缘关系及其依赖单个激发,分子轨道和基数大小的依赖

Saman Behjou1, Paweł Tecmer1, Katharina Boguslawski1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Grudziądzka 5, Toruń 87-100, Poland.

Journal of chemical theory and computation
|October 6, 2025
PubMed
概括

我们开发了新的计算方法来准确计算电子亲和力和开放电子结构. 这些冷对合集群方法提供了高精度,降低了大分子的计算成本.

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