Predicting 51V nuclear magnetic resonance observables in molecular crystals
Joshua D. Hartman,
Daniel Capistran
Abstract:Solid‐state nuclear magnetic resonance (NMR) spectroscopy and quantum chemical density functional theory (DFT) calculations are widely used to characterize vanadium centers in biological and pharmaceutically relevant compounds. Several techniques have been recently developed to improve the accuracy of predicted NMR parameters obtained from DFT. Fragment‐based and planewave‐corrected methods employing hybrid density functionals are particularly effective tools for solid‐state applications. A recent benchmark st… Show more
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