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 …

Developments of NMR methodology to characterise the structures of molecular organic
structures are reviewed, concentrating on the previous decade of research in which density …

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 …

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 …

The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-
yl] benzoic acid is determined using a protocol for NMR powder crystallography at natural …

For the purpose of this review, strong hydrogen bonds have been defined on the basis of
experimental data, such as OH stretching wavenumbers, νOH, and OH chemical shifts, δOH …

This review article describes the applications of NMR to the study of polymorphs and related
forms (solvates) of organic (especially pharmaceutical) compounds, for which it is of …

The performance of fragment-based ab initio1H, 13C, 15N and 17O chemical shift
predictions is assessed against experimental NMR chemical shift data in four benchmark …

The structures and local environments of boron species in B-doped and (B, N)-codoped
TiO2 photocatalysts have been investigated by solid-state 11B NMR spectroscopy in …

Computations for chemical shifts of molecular organic compounds using the gauge‐
including projector augmented wave method and the NMR‐CASTEP code are reviewed …