Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …

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 …

The importance of relativistic effects on the NMR parameters in heavy-atom (HA)
compounds, particularly the SO-HALA (Spin–Orbit Heavy Atom on the Light Atom) effect on …

The extent of ligand to metal donation bonding and mixing of 4f (and 5d) orbitals with ligand
orbitals is studied by Kohn–Sham (KS) calculations for LaX3 (X= F, Cl, Br, I), GdX3, and …

Recent research [Chem. Sci., 2017, 8, 6570–6576] showed for R-substituted benzenes with
R= NH2, NO2 that the substitution effects on the 13C NMR chemical shifts are correlated …

For heavy atoms, and for molecules with heavy atoms, a theoretical description of the
electronic structure needs to consider the finite speed of light and Einstein's special relativity …

The leading electronic mechanisms of relativistic effects in the NMR magnetic shieldings of
heavy-atom (HA) containing molecules are well described by the linear response with …

Rare earth elements and their oxides are a new and exciting trend with potential
applications in biomedicine. The praseodymium oxide (Pr 6 O 11) nanoparticles (NPs) are …

The dramatic reactivity difference between the Grubbs metathesis catalysts and their resting-
state methylidene derivatives was probed in an integrated crystallographic, solid-state NMR …

A chemical bonding of several metallabenzenes and metallabenzynes was studied via an
adaptive natural density partitioning (AdNDP) algorithm and the induced magnetic field …