Highlights with ‘heavy elements’

ADF Science papers: Actinide-Noble Gas Complexes and Au20

Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...

ADF paper: Optimized Slater-type basis sets for the elements 1-118

Recently several Slater-type (STO) basis sets were tested in their performance in neutral atomic and diatomic oxide calculations. The results of these tests are given in the Journal of Computational Chemistry 24 (2003) 1142 ....

Modeling the 32 Electron Rule for Heavy Element Compounds

Inorganic chemists are all familiar with the “18-electron rule” for transition metal complexes.   Logically, this leads to a 32-electron rule for inner transition complexes, in which the f orbitals must also play a role....

ZORA DFT explains subtle 129-Xe NMR parameters

Xenon-129 NMR is a powerful technique to probe the characteristics of of surfaces, porous media and solutions, because of its extreme sensitivity to external perturbations. Accurate calculations can help to interpret experimental results which are...

Encapsulated actinides predicted to fulfill 32-electron rule

Jean-Pierre Dognon, Carine Clavaguéra, and Pekka Pyykkö have predicted a new class of compounds that fulfill the 32-electron rule. In a recent Chemical Science paper, highlighted in Nature Chemistry, they have studied the properties of...