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 …

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 …

Hybrid organic–inorganic perovskites represent a special class of metal–organic framework
where a molecular cation is encased in an anionic cage. The molecule–cage interaction …

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 …

Density functional theory can be used to interpret and predict spectroscopic properties of
solid-state materials. The relevant computational solutions are usually available in disparate …

Understanding chemical bond variations is the soul of chemistry as it is essential for any
chemical process. The evolution of hydrogen bonds is one of the most fundamental 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 …

Diaryliodonium salts have recently attracted significant attention as metal-free-arylation
reagents in organic synthesis, and efficient access to these salts is critical for advancement …