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Updated: Feb 22, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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基于图表的内部坐标分析用于过渡状态的表征

Alister S Goodfellow1, Bao N Nguyen1

  • 1School of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK.

Journal of chemical theory and computation
|February 21, 2026
PubMed
概括

GraphRC使用分子图的内部坐标快速分析过渡状态 (TS) 模式. 这种方法提供了对反应途径的化学洞察力,而不需要初始和最终结构.

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