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Updated: Jan 12, 2026

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
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PyGraSO:用于系统间交叉动力学模拟的旋转轨道合的分析核导数

Masaya Hagai1, Kazuhiro J Fujimoto1,2, Takeshi Yanai1,2

  • 1Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan.

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

通过PyGraSO,可以有效计算旋转轨道合矩阵元件的衍生值,这对于建模诸如系统间交叉等旋转禁止过程至关重要. 这一进步显著提高了对这些重要化学反应的模拟的准确性和速度.

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