In the last two decades, solid-state nuclear magnetic resonance (ssNMR) spectroscopy has
transformed from a spectroscopic technique investigating small molecules and industrial …

Solid-state NMR (ssNMR) spectroscopy analyzes a wide range of pharmaceutical materials
in a non-disruptive and non-invasive manner. The obtained molecular properties at …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

Due to their strong dependence on local atonic environments, NMR chemical shifts are
among the most powerful tools for strucutre elucidation of powdered solids or amorphous …

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 …

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 …

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

The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

Mechanochemical synthesis is experiencing a dynamic re-discovery in the areas of organic
and metal–organic materials. Emerging mechanochemical methods, such as liquid-assisted …

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 …