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Prediction of NMR J-coupling in solids with the planewave pseudopotential approach

✍ Scribed by Jonathan R. Yates

Book ID: 102532161
Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 339 KB
Volume: 48
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.2646

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✦ Synopsis

We review the calculation of NMR J-coupling in solid materials using the planewave pseudopotential formalism of Density Functional Theory. The methodology is briefly summarised and an account of recent applications is given. We discuss various aspects of the calculations which should be taken into account when comparing results with solid-state NMR experiments including anisotropy and orientation of the J tensors, the reduced coupling constant, and the relation between J and crystal structure.

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