Office: 2412/ 01-523
A publication by the Organic Spintronics Team (OST) has been published in the Journal of Physical Chemistry C.
This paper presents an application of the recently developed technique for predictions of spin-admixture in molecules. As a computationally robust and efficient, "high-throughput" technique, it is used to describe general trends of in the spin admixture of several classes of molecules, from complex single-molecule magnets to organic polymers. The results emphasize the often counterintuitive variations of molecular spin-orbit coupling with molecular chemical composition and structure.