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

Journal article

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.

Authors: Yates, JR

• Publication status: Published
• Journal: Magnetic resonance in chemistry : MRC
• Volume: 48 Suppl 1
• Issue: SUPPL. 1
• Pages: S23-S31
• Publication date: 2010-12-01
• DOI: 10.1002/mrc.2646
• EISSN: 1097-458X
• ISSN: 0749-1581
• Language: English
• Keywords: Reference Standards; Anisotropy; Magnetic Resonance Spectroscopy; Computer Simulation