title: Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism.
authors.affiliation: Max-Volmer-Institut für Biophysikalische Chemie und Biochemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623 Berlin, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Stein
authors.forename: E
authors.initials: E
authors.lastname: van Lenthe
authors.forename: E J
authors.initials: EJ
authors.lastname: Baerends
authors.forename: W
authors.initials: W
authors.lastname: Lubitz
mesh_terms: D020134:Catalytic Domain; D003901:Desulfovibrio / Q000201:enzymology; D006864:Hydrogenase / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular
chemical_list: C043296:nickel-iron hydrogenase; D006864:Hydrogenase