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

Magnetic Resonance in Chemistry : MRC
Jonathan R Yates

Abstract

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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Citations

Aug 27, 2013·Journal of Molecular Modeling·David Santos-CarballalCarlos S Pérez
Mar 4, 2014·Solid State Nuclear Magnetic Resonance·Berislav PerićMiroslav Požek
Apr 24, 2013·Journal of Magnetic Resonance·Pierre ThureauStéphane Viel
May 27, 2011·Solid State Nuclear Magnetic Resonance·Thibault Charpentier
Feb 22, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·A KianiJ C Knowles
Aug 10, 2019·Angewandte Chemie·Pierre ThureauGiulia Mollica
Sep 29, 2011·Physical Chemistry Chemical Physics : PCCP·Aymeric SadocFlorent Boucher

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