In a recent experimental and computational study a group of researchers from the University of Saarbrücken, Germany, investigated the structure and chemical bonding of tin(II) halide and hal-sandwich complexes with cyclic (alkyl)(amino)carbenes (cAACs). Compared to...
A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which...
Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...
Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...
Check out the new ADF advanced tutorial on analyzing NMR chemical shifts with NBOs. As established in a 2017 paper by Jochen Autschbach et al., the chemical shifts due to substitutions on an aromatic ring...
Generally, main group elements prefer obeying the 8-electron rule; while the transition metal elements tend to follow the 18-electron rule. Recently, scientists reported the isolation and spectroscopic identification of the eight-coordinated alkaline earth carbonyl complexes...
In their recent publication in Scientific Reports, Vermeeren, Sun, and Bickelhaupt for the first time reveal the physical origin of why metal-mediated activation of arylic C–X bonds is more facile than that of the corresponding...
Happy New Year! The SCM team wants to help you to advance your research. So we’ll be reaching out more often with a newsletter highlighting events, tips & tricks, new features, and events. Subscribe to our newsletter to...
A recent Nature Communication paper reports thorium complexes with Th-As multiple bonds, stabilized by bulky triamidoamine ligands. The bonding interactions in the novel thorium arsinidiides (ThAs(H)K and ThAs(H)Th) and arsenido (ThAsTh) are studied with relativistic...
The separation of highly radioactive minor actinides from lanthanides and other fission products within the nuclear fuel cycle is crucial in both the recycling of used nuclear fuel and as a prelude to waste storage....