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 …

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 …

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 …

This article reviews the large increase in applications of high-resolution 1H magic-angle
spinning (MAS) solid-state NMR, in particular two-dimensional heteronuclear and …

Recently, considerable attention has been paid to Bombyx mori silk fibroin by a range of
scientists from polymer chemists to biomaterial researchers because it has excellent …

The development of modern pharmaceutical solid forms, including solvates, polymorphs,
salts or cocrystals, is related to the design and control of molecular self-assembly processes …

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 …

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 …