In this talk, we look at the range of NMR parameters than we can be calculated, and we provide application to to both pharmaceuticals and materials for energy storage.
Solid-state NMR is a powerful experimental probe of atomic-scale structure and dynamics.
The ability of CASTEP to predict solid-state NMR parameters from first principles provides materials scientists with a valuable tool for the interpretation of experimental spectra. Indeed, it has been said that it is now hard to publish experimental solid-state NMR results without an accompanying DFT calculation.
In this talk, I look at the range of NMR parameters than can be calculated, and provide the application to both pharmaceuticals and materials for energy storage.