Hydrogen and oxygen trapping at the H-cluster of [FeFe]-hydrogenase revealed by site-selective spectroscopy and QM/MM calculations
Keywords: [2Fe] and [4Fe4S]; diiron and four-iron sub-complexes of the H-cluster; adt; azadimethyldithiolate; CPI; [FeFe]-hydrogenase from Clostridium pasteurianum; ctv; core-to-valence transition; HYDA1; [FeFe]-hydrogenase protein from C. reinhardtii; DFT; density