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

The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

The title compounds,[AnO2 (H2O) 5] n+, n= 1 or 2 and An= U, Np, and Pu, are studied using
relativistic density functional theory (DFT). Three rather different relativistic methods are …

Perhaps the most important discovery after the successful detection of the NMR signal was
the observation that nuclear resonance frequencies depend on the chemical or electronic …

This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …

Transition-and inner-transition metal hydride complexes are crucial reagents in a great
variety of stoichiometric and catalytic transformations, including CÀH bond activation.[1] As …

Relativistic effects play an essential role in understanding the nuclear magnetic resonance
(NMR) chemical shifts in heavy-atom compounds. Particularly interesting from the chemical …

Theoretical modeling of actinide complexes requires access to structural parameters,
information on electronic, vibration and rotation energy levels and thermodynamics …

Conspectus Understanding f element-ligand covalency is at the center of efforts to design
new separations schemes for spent nuclear fuel, and is therefore of signficant fundamental …

Previous relativistic quantum-chemical predictions of unusually large 1H and 13C NMR
chemical shifts for ligand atoms directly bonded to a diamagnetic uranium (VI) center (P …