Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides
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June 2016 |
Photosynthetic fuel for heterologous enzymes: the role of electron carrier proteins
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March 2017 |
Proton Transfer in the Catalytic Cycle of [NiFe] Hydrogenases: Insight from Vibrational Spectroscopy
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March 2017 |
Structural and Functional Analogues of the Active Sites of the [Fe]-, [NiFe]-, and [FeFe]-Hydrogenases †
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June 2009 |
Small molecule mimics of hydrogenases: hydrides and redox
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January 2009 |
The multifarious world of transition metal hydrides
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January 2003 |
Hydride Binding to the Active Site of [FeFe]-Hydrogenase
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October 2014 |
Carbon Monoxide Dehydrogenase Reaction Mechanism: A Likely Case of Abnormal CO 2 Insertion to a Ni−H − Bond
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March 2011 |
Hydrogenases
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March 2014 |
Investigations on the Role of Proton-Coupled Electron Transfer in Hydrogen Activation by [FeFe]-Hydrogenase
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October 2014 |
Accumulating the hydride state in the catalytic cycle of [FeFe]-hydrogenases
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July 2017 |
Spectroscopic Investigations of [FeFe] Hydrogenase Maturated with [ 57 Fe 2 (adt)(CN) 2 (CO) 4 ] 2–
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July 2015 |
Identification of a Catalytic Iron-Hydride at the H-Cluster of [FeFe]-Hydrogenase
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December 2016 |
Direct Observation of an Iron-Bound Terminal Hydride in [FeFe]-Hydrogenase by Nuclear Resonance Vibrational Spectroscopy
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March 2017 |
Reaction Coordinate Leading to H 2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory
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November 2017 |
Identification and Characterization of the “Super-Reduced” State of the H-Cluster in [FeFe] Hydrogenase: A New Building Block for the Catalytic Cycle?
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October 2012 |
Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy
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August 2015 |
Synthetic Models for the Active Site of the [FeFe]-Hydrogenase: Catalytic Proton Reduction and the Structure of the Doubly Protonated Intermediate
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November 2012 |
Bridging Hydride at Reduced H-Cluster Species in [FeFe]-Hydrogenases Revealed by Infrared Spectroscopy, Isotope Editing, and Quantum Chemistry
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August 2017 |
Crystallographic Characterization of a Fully Rotated, Basic Diiron Dithiolate: Model for the H red State?
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October 2013 |
Structural and Spectroscopic Features of Mixed Valent Fe II Fe I Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase
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July 2012 |
Electrochemical and theoretical investigations of the reduction of [Fe2(CO)5L{µ-SCH2XCH2S}] complexes related to [FeFe] hydrogenase
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January 2007 |
A sterically stabilized Fe I –Fe I semi-rotated conformation of [FeFe] hydrogenase subsite model
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January 2015 |
Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
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January 2012 |
Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the “rotated structure” and remarkable effects of ethane- vs. propanedithiolate
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January 2007 |
Synthesis of Diiron(I) Dithiolato Carbonyl Complexes
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June 2016 |
Ferrous Carbonyl Dithiolates as Precursors to FeFe, FeCo, and FeMn Carbonyl Dithiolates
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February 2014 |
The effect of bridgehead steric bulk on the ground state and intramolecular exchange processes of (μ-SCH2CR2CH2S)[Fe(CO)3][Fe(CO)2L] complexes
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August 2008 |
Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges
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August 2008 |
Unsaturated, Mixed-Valence Diiron Dithiolate Model for the Hox State of the [FeFe] Hydrogenase
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August 2007 |
Diiron Azadithiolates as Models for the [FeFe]-Hydrogenase Active Site and Paradigm for the Role of the Second Coordination Sphere
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June 2015 |
EPR/ENDOR, Mössbauer, and Quantum-Chemical Investigations of Diiron Complexes Mimicking the Active Oxidized State of [FeFe]Hydrogenase
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July 2012 |
A Mixed-Valent, Fe(II)Fe(I), Diiron Complex Reproduces the Unique Rotated State of the [FeFe]Hydrogenase Active Site
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June 2007 |
Series of Mixed Valent Fe(II)Fe(I) Complexes That Model the H ox State of [FeFe]Hydrogenase: Redox Properties, Density-Functional Theory Investigation, and Reactivities with Extrinsic CO
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August 2008 |
Refining the Active Site Structure of Iron−Iron Hydrogenase Using Computational Infrared Spectroscopy
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April 2008 |
New Reactions of Terminal Hydrides on a Diiron Dithiolate
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April 2014 |
Agostic interactions in transition metal compounds
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April 2007 |
The Electronic Structure of the H-Cluster in the [FeFe]-Hydrogenase from Desulfovibrio desulfuricans : A Q-band 57 Fe-ENDOR and HYSCORE Study
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September 2007 |
Terminal Hydride in [FeFe]-Hydrogenase Model Has Lower Potential for H 2 Production Than the Isomeric Bridging Hydride
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April 2008 |
DFT Dissection of the Reduction Step in H 2 Catalytic Production by [FeFe]-Hydrogenase-Inspired Models: Can the Bridging Hydride Become More Reactive Than the Terminal Isomer?
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August 2015 |
Isomerization of the hydride complexes [HFe 2 (SR) 2 (PR 3 )x(CO) 6−x ] + (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases
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January 2010 |
DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site
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January 2009 |
Terminal vs Bridging Hydrides of Diiron Dithiolates: Protonation of Fe 2 (dithiolate)(CO) 2 (PMe 3 ) 4
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November 2012 |
Influence of the [2Fe] H Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
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April 2009 |
Inaccessibility of the μ-hydride species in [FeFe] hydrogenases
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January 2014 |
Phonon Density of States Measured by Inelastic Nuclear Resonant Scattering
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May 1995 |
Observation of Nuclear Resonant Scattering Accompanied by Phonon Excitation Using Synchrotron Radiation
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May 1995 |
Observation of the FeCN and FeCO Vibrations in the Active Site of [NiFe] Hydrogenase by Nuclear Resonance Vibrational Spectroscopy
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November 2012 |
Characterization of the Fe Site in Iron−Sulfur Cluster-Free Hydrogenase (Hmd) and of a Model Compound via Nuclear Resonance Vibrational Spectroscopy (NRVS)
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April 2008 |
Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses
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journal
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February 2013 |
Dynamics of the [4Fe-4S] Cluster in Pyrococcus furiosus D14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies, Force Field Simulations, and Density Functional Theory Calculations
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June 2011 |
IR-Monitored Photolysis of CO-Inhibited Nitrogenase: A Major EPR-Silent Species with Coupled Terminal CO Ligands
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November 2012 |
Fe–H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment
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January 2011 |
Hydrogen and oxygen trapping at the H-cluster of [FeFe]-hydrogenase revealed by site-selective spectroscopy and QM/MM calculations
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January 2018 |
Studies on the oxidation of 1, 3-dithiane and 5, 5-disubstituted analogues including X-ray crystal structure, equilibration studies and pK a measurements on selected oxides
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January 1994 |
Nuclear resonant scattering beamline at SPring-8
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July 2001 |
CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
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March 2000 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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June 1986 |
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
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May 1980 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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January 2011 |