An accurate quantum chemical (QC) modeling of 77Se and 125Te nuclear magnetic
resonance (NMR) spectra is deeply involved in the NMR structural assignment for selenium …

The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …

The absolute value of the nuclear magnetic shielding tensor, σ, cannot be directly measured
as such, though at the moment experimental devices are available to obtain them by …

An accurate and efficient prediction of the NMR spectra of organoelement compounds
containing heavy elements is on the cutting edge of the modern chemistry. Reviewed …

Relativistic effects are often considered to be important largely for heavy elements. However,
this is not the case for nuclear magnetic resonance (NMR) parameters. This is in part due to …

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules
containing 29 Si, 73 Ge, 119 Sn, and 207 Pb [X (CCMe) 4, Me 2 X (CCMe) 2, and Me 3 …

Accurate calculations of some response properties, like the NMR spectroscopic parameters,
are quite exigent for the theoretical quantum chemistry models together with the …

This work reports new, accurate nuclear magnetic dipole moments for NMR-active transition
metal nuclei where the long-standing systematic error due to obsolete diamagnetic …

An accurate quantum chemical modeling of 125Te NMR spectra is of great importance in the
NMR structural assignment for real-life tellurium compounds, which represent a growing …

We present an implementation of the nuclear spin–rotation (SR) constants based on the
relativistic four-component Dirac–Coulomb Hamiltonian. This formalism has been …