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Magnetic resonance parameters of open-shell molecules
A binuclear heme model molecule used for calculating the g-tensor 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 spin-orbit coupling and, hence, the g-tensor: Does the iron or copper center determine the g-tensor, and do the ligands play a significant role? Besides ESR parameters, we develop systematic first-principles 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.