We present the theoretical and technical foundations of the Amsterdam Density Functional
(ADF) program with a survey of the characteristics of the code (numerical integration, density …

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 …

Publisher Summary Selenium (77 Se) has attracted the widest nuclear magnetic resonance
(NMR) spectroscopic interest among the group 16 elements. The most important 77 Se NMR …

An implementation of the g-tensor of electron paramagnetic resonance (EPR) spectroscopy
is presented. This implementation is based on density functional theory (DFT) and the use of …

An overview is given on recent advances of density functional theory (DFT) as applied to the
calculation of nuclear magnetic resonance (NMR) chemical shifts and electron spin …

The dependence of the 13C, 15N, and 1H isotropic NMR chemical shifts on amine
substitution of aromatic ring systems are examined both experimentally and by DFT/GIAO …

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 …

In this work, we have prepared some common diphenyl diselenide compounds and
evaluated the solvent effect on the 77Se NMR chemical shift. Thus, 77Se NMR spectra of …

We present a method for the first principles density functional calculation of relativistic all-
electron nuclear magnetic resonance chemical shifts using pseudopotentials. The method is …

Herein, we describe the synthesis and biomimetic activity of a series of N, N‐disubstituted
thiones and selones that contain an imidazole pharmacophore. The N, N‐disubstituted …