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The antiferromagnetic spin couplings in structural models for diiron-oxo proteins

09-14-2002

First principle calculations based on density functional theory (DFT), in conjunction with high performance supercomputers, were carried out to obtain these results. Our computational method is potentially a powerful and novel alternative to susceptibility or other experimental methods which have been traditionally used to determine magnetic parameters. We have reported these results in an extensive publication [J. Chem. Phys. 116, 6253-6270, 2002].