The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the 13C0 shielding, namely, the conformation of the residue itself and the next ...

The nuclear charge distribution effects (NChDE) on two response properties, the NMR magnetic shielding (σ) and the nuclear spin-rotation (SR) constants (M), are analyzed. We do it employing point-like and Gaussian-like ...

A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed ...

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 containing systems. The method features ...

Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. ...