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Updated: Jul 2, 2025

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在液态水中计算1H核的依赖频率的NMR放松

Dietmar Paschek1, Johanna Busch1, Eduard Mock1

  • 1Institut für Chemie, Abteilung Physikalische und Theoretische Chemie, Universität Rostock, Albert-Einstein-Str. 27, D-18059 Rostock, Germany.

The Journal of chemical physics
|February 16, 2024
PubMed
概括

本研究引入了一个计算框架,可以从分子动力学 (MD) 模拟中准确计算核磁共振 (NMR) 放松率. 该方法对模拟工件进行了校正,提高了NMR放松率预测的可靠性.

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