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ZORA relativistic DFT calculations are presented which aim to model the geometric and electronic structure of the active site of NiFe hydrogenases in its EPR-active oxidized states Ni-A (unready(More)
ZORA relativistic DFT calculations are presented which aim to reproduce geometric structures and EPR properties of [Ni(mnt)(2)](-) (H(2)mnt = maleonitrildithiol), two other paramagnetic low-spin(More)