Combining calculations and experiments for solid-state NMR

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Solid-state NMR is a powerful experimental probe of atomic scale structure and dynamics. A series of developments in electronic structure methods over the past two decades has given material scientists the ability to predict solid-state NMR parameters using codes such as CASTEP, QE and Wien2k. These are 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 will highlight the key methodological advances behind the prediction of NMR parameters, and some open theoretical challenges. I will also reflect back on how an experimental community came to so completely adopt electronic structure calculations. I will also discuss the computational tools which have been developed to support this interaction between theory and experiment.


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