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Updated: Jul 5, 2025

Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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分子气相形态组合的组合

Susanta Das1, Kenneth M Merz1

  • 1Department of Chemistry, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824, United States.

Journal of chemical information and modeling
|January 11, 2024
PubMed
概括

这项研究比较了四个结构搜索引擎 (Auto3D,CREST,气球,ETKDG) 寻找分子全球最小值. 来自离子流动性质谱学的实验碰撞截面 (CCS) 数据验证了它们的有效性,有助于精确的分子结构确定.

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