First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …

In 2001, Mauri and Pickard introduced the gauge including projected augmented wave
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …

Recent advances in the application of first-principles calculations of NMR parameters to
periodic systems have resulted in widespread interest in their use to support experimental …

Solid-state nuclear magnetic resonance (NMR) spectroscopy has long been established as
offering unique atomic-scale and element-specific insight into the structure, disorder, and …

Layered double hydroxides (LDHs) are potential low-cost filter materials for use in fluoride
removal from drinking water, but molecular-scale defluoridation mechanisms are lacking. In …

19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic
fluorides are measured and the corresponding isotropic chemical shieldings are calculated …

Although the solid state is typically characterised by inherent periodicity, many interesting
physical and chemical properties of solids arise from a variation in this, ie changes in the …

Heterogeneous samples, such as soils, sediments, plants, tissues, foods and organisms,
often contain liquid-, gel-and solid-like phases and it is the synergism between these phases …

The first‐principles computation of nuclear magnetic resonance parameters, in particular
chemical shift and spin–spin coupling tensors, is reviewed. After a brief nontechnical …

A light-induced linkage NO isomer (MS1) in trans-[Ru (15NO)(py) 419F](ClO4) 2 is detected
and measured for the first time by solid-state MAS NMR. Chemical shift tensors of 15N and …