6 SCIENTIFIC HIGHLIGHT OF THE MONTH: ”First principles calculation of Solid-State NMR parameters” First principles calculation of Solid-State NMR parameters

Abstract

The past decade has seen significant advances in the technique of nuclear magnetic resonance as applied to condensed phase systems. This progress has been driven by the development of sophisticated radio-frequency pulse sequences to manipulate nuclear spins, and by the availability of high-field spectrometers. During this period it has become possible to predict the major NMR observables using periodic first-principles techniques. Such calculations are now widely used in the solid-state NMR community. In this short article we aim to provide an overview of the capability and challenges of solid-state NMR. We summarise the key NMR parameters and how they may be calculated from first principles. Finally we outline the advantages of a joint experimental and computational approach to solid-state NMR.