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Active site vibrations of a [NiFe]-hydrogenase catalytic subunit are selectively probed by IR and NRV spectroscopy in two Ni II Fe II  and Ni III Fe II  resting states, contributing in combination with DFT modeling to rationalized structural candidates.

Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations