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Updated: Jan 14, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

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一个基准数据库,用于单个和多重参考系统中使用 ΔDFT 和超越 ΔDFT 的 Spin-Flip Gap 计算

Xiang Li1, Wenna Ai1, Neil Qiang Su1

  • 1Center for Theoretical and Computational Chemistry, Frontiers Science Center for New Organic Matter, State Key Laboratory of Advanced Chemical Power Sources, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Department of Chemistry, Nankai University, Tianjin 300071, China.

Journal of chemical theory and computation
|October 27, 2025
PubMed
概括

这项研究引入了一个用于分子中自旋翻转间隙 (SFG) 的基准数据库. 优化密度函数理论 (DFT) 和层次相关轨道函数理论 (HCOFT) 显示了准确的SFG预测的前景.

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