ChemPhysChem Cover by Tilmann Bodenstein
A work by Hylleraas Researcher Tilmann Bodenstein is featured on the front cover of ChemPhysChem Volume 23, Issue 1, January 5 2022
Cover of PhysChemPhys, Volume 23, Issue 1, January 5, 2022, designed by Dr. Tilmann Bodenstein
The cover artwork illustrates a procedure for computing finite-field and temperature properties of multinuclear metal complexes using ab initio quantum chemistry.Because of cooperative effects involving the open-shell metal centers, such complexes play an important role as potential building blocks for single-molecule magnet-based technologies.
The associated open-access article, Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for Single Molecule Magnets, is a collaboration between the Karlsruhe Institute of Technology (Karin Fink) and the Technical University of Kaiserslautern (Andreas Heimermann, Christoph van Wüllen) and the Hylleraas Centre (Tilmann Bodenstein). The cover was designed by Tilmann.
In the article, the authors present an efficient program tailored for computing magnetic properties of multinuclear open-shell metal complexes using multi-reference wave-function methods employing finite-field Zeeman and spin–orbit mean-field operators. Both anisotropic magnetic tensors and ensemble properties can be calculated from the simultaneously computed wave functions of the thermally accessible states. As an example, the magnetic properties of a trinuclear dicobalt-vanadium complex have been computed.