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Updated: Jul 5, 2025

High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions
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Published on: October 10, 2014

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核磁共振与密度函数理论计算之间的协同作用

Poul Erik Hansen1

  • 1Department of Science and Environment, Roskilde University, DK-4000 Roskilde, Denmark.

Molecules (Basel, Switzerland)
|January 23, 2024
PubMed
概括

将核磁共振 (NMR) 光谱与密度函数理论 (DFT) 计算相结合,可以增强结构分析. 这种协同作用对于单独的NMR数据不足的复杂系统至关重要,有助于准确的分子赋值和修订.

关键词:
DFT计算的计算方法通过联结,形成联结.同位素效应是同位素的影响.自然产品是自然产品的产品.这是一种 tautomerism 的形式.

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