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Updated: Feb 20, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Published on: June 7, 2018

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用自相一致的场方法进行冷密度嵌入的分析核二导数.

Maximilian L Kronenberger1, Sebastian Höfener1

  • 1Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany.

The Journal of chemical physics
|February 18, 2026
PubMed
概括

本研究介绍了量子化学中未合的冷密度嵌入 (FDEu) 的分析核二导数. 该方法准确计算大分子系统的振动频率,帮助研究电荷传输.

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