Magnetic molecular spectroscopic properties, like NMR J-coupling and magnetic shielding σ,
have been studied by non-relativistic quantum methods since their discovery. When they …

Fully relativistic calculations of NMR magnetic shielding on XYH3 (X = C, Si, Ge and Sn; Y =
Br, I), XHn (n = 1–4) molecular systems and noble gases performed with a fully relativistic …

The reference values for NMR magnetic shieldings, σ ref , are of the highest importance
when theoretical analysis of chemical shifts are envisaged. The fact that the nonrelativistically …

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

The leading-order perturbation theory approach to relativistic effects on the nuclear
magnetic shielding provides an economic method for obtaining the chemical shifts in heavy-element …

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar
and full relativistic frames were carried out in order to determine the equilibrium geometries …

The Argentinian studies of response properties by applying polarization propagators started
more than 35 years ago. It began when the research group led by Professor Ruben …

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 …

The nuclear magnetic shieldings of Si, Ge, and Sn in MH 4−n Y n (M = Si, Ge, Sn; Y = F, Cl,
Br, I and n = 1–4) molecular systems are highly influenced by the substitution of one or more …

In this work, we present the electric field gradient (EFG) given by the linear response elimination
of the small component (LRESC) scheme up to the 1/c 4 order (c is the speed of light in …