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 …

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 …

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

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 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 article, we delve into the intricate behavior of electronic mechanisms underlying NMR
magnetic shieldings σ in molecules containing heavy atoms, such as cadmium, platinum, …

Understanding the nature of the interaction between mercury(II) ions, Hg 2+ , and water
molecules is crucial to describe the stability and chemical behavior of structures formed during …