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Planewaves, Pseudopotentials and the LAPW Method || Planewave Pseudopotential Methods

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Book ID
120638751
Publisher
Springer US
Year
2006
Weight
979 KB
Category
Article
ISBN
0387287809

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Prediction of NMR J-coupling in solids w
Prediction of NMR J-coupling in solids with the planewave pseudopotential approach
โœ Jonathan R. Yates ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 339 KB

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 a