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密度函数理论在固态中通过键介导的NMR J合的计算

Siân A Joyce1, Jonathan R Yates, Chris J Pickard

  • 1Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland.

Journal of the American Chemical Society
|August 30, 2008
PubMed
概括

一种新的NMR J合计算方法准确地预测了键中的固态合. 这种方法揭示了晶格效应对J合有影响,而不仅仅是几何,并为NO合提出了新的实验途径.

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