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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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移行状態の特徴化のためのグラフベースの内部座標分析

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
まとめ

GraphRCは,分子グラフからの内部座標を使用して,移行状態 (TS) モードを迅速に分析します. この方法は,初期および最終構造を必要とせずに反応経路の化学的洞察を提供します.

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