Solid-state magic-angle spinning NMR spectroscopy is a powerful technique to probe
atomic-level microstructure and structural dynamics in metal halide perovskites. It can be …

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

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 the early 2000s, the first articles regarding the calculation of NMR parameters for natural
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …

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 …

Understanding hydrogen-bonding networks in nanocrystals and microcrystals that are too
small for X-ray diffractometry is a challenge. Although electron diffraction (ED) or electron 3D …

Ab initio predictions of chemical shifts and electric field gradient (EFG) tensor components
are frequently used to help interpret solid-state nuclear magnetic resonance (NMR) …

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR
parameters calculations using quantum mechanical methods. The advantages of such an …

Solid state (ss-) 27Al NMR is one of the most valuable tools for the experimental
characterization of zeolites, owing to its high sensitivity and the detailed structural …