First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

First-principles calculations of NMR parameters in solids are of crucial importance in chemistry and materials science. The acquisition of a high-resolution spectrum, however, does come with a cost, that is, the suppression of all anisotropies. The interactions that affect NMR spectra are inherently... View More