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Updated: Jan 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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提高来自蒙特卡洛扩散的水集群振动光谱预测的自动化和可解释性

Sijing Zhu1, Lindsey R Madison1

  • 1Department of Chemistry, Colby College, Waterville, Maine 04901, United States.

The journal of physical chemistry. A
|September 16, 2025
PubMed
概括

我们开发了一种自动化方法,使用扩散蒙特卡洛 (DMC) 和一种新的坐标选择技术来预测水的振动光谱. 这种方法提高了分子模拟的准确性和可解释性.

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