Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …

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 …

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 …

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 …

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 …

1H-13C two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra,
recorded with the MAS-J-HMQC experiment, are presented for campho [2, 3-c] pyrazole. For …

The conformational preferences of polyglutamine (polyQ) sequences are of major interest
because of their central importance in the expanded CAG repeat diseases that include …