| scholarly article | Q13442814 |
| P2093 | author name string | Valentin Gogonea | |
| Daniela Dogaru | |||
| Stefan Motiu | |||
| P2860 | cites work | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Q21708802 |
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| Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the Diiron Active Center | Q34084099 | ||
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| Research on soluble metal sulfides: from polysulfido complexes to functional models for the hydrogenases | Q44712385 | ||
| Reactions of H2, CO, and O2 with active [NiFe]-hydrogenase from Allochromatium vinosum. A stopped-flow infrared study | Q44905747 | ||
| Density functional theory investigation of the active site of Fe-hydrogenases. systematic study of the effects of redox state and ligands hardness on structural and electronic properties of complexes related to the [2Fe](H) subcluster | Q44923855 | ||
| The mechanisms of H2 activation and CO binding by hydrogenase I and hydrogenase II of Clostridium pasteurianum. | Q45018195 | ||
| Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway. | Q45172665 | ||
| The active site of the [FeFe]-hydrogenase from Desulfovibrio desulfuricans. II. Redox properties, light sensitivity and CO-ligand exchange as observed by infrared spectroscopy. | Q46831736 | ||
| Density functional theory investigation of the active site of [Fe]-hydrogenases: effects of redox state and ligand characteristics on structural, electronic, and reactivity properties of complexes related to the [2Fe]H subcluster | Q47750164 | ||
| A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen | Q49319042 | ||
| The physical and catalytic properties of hydrogenase II of Clostridium pasteurianum. A comparison with hydrogenase I | Q50921983 | ||
| GROMACS 3.0: a package for molecular simulation and trajectory analysis | Q57082068 | ||
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| Mössbauer study of Clostridium pasteurianum hydrogenase II. Evidence for a novel three-iron cluster | Q70157763 | ||
| Carbon Monoxide and Cyanide Ligands in a Classical Organometallic Complex Model for Fe-Only Hydrogenase | Q73170605 | ||
| Infrared studies of the CO-inhibited form of the Fe-only hydrogenase from Clostridium pasteurianum I: examination of its light sensitivity at cryogenic temperatures | Q77594560 | ||
| DFT investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenases | Q77769758 | ||
| A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states | Q78023873 | ||
| Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site | Q79469010 | ||
| A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases | Q80549119 | ||
| Structural insights into the active-ready form of [FeFe]-hydrogenase and mechanistic details of its inhibition by carbon monoxide | Q80739682 | ||
| P433 | issue | 4 | |
| P921 | main subject | thermodynamics | Q11473 |
| P304 | page(s) | 876-889 | |
| P577 | publication date | 2009-03-01 | |
| P1433 | published in | International Journal of Quantum Chemistry | Q577880 |
| P1476 | title | Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses | |
| P478 | volume | 109 |
| Q46636971 | Binding of Reactive Oxygen Species at Fe-S Cubane Clusters |
| Q57905336 | Hydrogenases and oxygen |
| Q53620157 | MetREx: a protein design approach for the exploration of sequence-reactivity relationships in metalloenzymes. |
| Q36598197 | Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water |
| Q35615181 | Regioselectivity of H cluster oxidation |
| Q33859875 | Residue Mutations in [Fe-Fe]-hydrogenase Impedes O(2) Binding: A QM/MM Investigation |
| Q37842302 | The quest for a functional substrate access tunnel in FeFe hydrogenase. |
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