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Magnetic resonance parameters of openshell molecules
A binuclear heme model molecule used for calculating the gtensor of ESR spectroscopy. The tools being developed in the group allow determining the magnetic properties of complicated organometallic systems, for example the origin of the spinorbit coupling and, hence, the gtensor: Does the iron or copper center determine the gtensor, and do the ligands play a significant role? Besides ESR parameters, we develop systematic firstprinciples computational means of determining the NMR chemical shifts in molecules with open electronic shells. For example, the pseudocontact shifts encode important structural information. Figure courtesy of Teemu O. Pennanen and Mikael Johansson.
