The molybdenum site of nitrogenase. Preliminary structural evidence from x-ray absorption spectroscopy
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May 1978 |
State of manganese in the photosynthetic apparatus. 1. Extended x-ray absorption fine structure studies on chloroplasts and di-.mu.-oxo-bridged dimanganese model compounds
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September 1981 |
An Fe2IVO2 Diamond Core Structure for the Key Intermediate Q of Methane Monooxygenase
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January 1997 |
EXAFS Characterization of the Intermediate X Generated During the Assembly of the Escherichia coli Ribonucleotide Reductase R2 Diferric Tyrosyl Radical Cofactor
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February 1998 |
X-ray absorption spectroscopy of chloroperoxidase compound I: Insight into the reactive intermediate of P450 chemistry
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November 2005 |
On the status of ferryl protonation
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April 2006 |
Nature of the Intermediate Formed in the Reduction of O 2 to H 2 O at the Trinuclear Copper Cluster Active Site in Native Laccase
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May 2002 |
On the structure of the manganese complex of photosystem II: extended-range EXAFS data and specific atomic-resolution models for four S-states
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October 2007 |
The Manganese Complex of Oxygenic Photosynthesis Conversion of FiveCoordinated MnIII to SixCoordinated MnIV in the S2S3 Transition is Implied by XANES Simulations
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January 2005 |
Structural Changes of the Oxygen-evolving Complex in Photosystem II during the Catalytic Cycle
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June 2013 |
Structural models of the manganese complex of photosystem II and mechanistic implications
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January 2012 |
Structural and Oxidation State Changes of the Photosystem II Manganese Complex in Four Transitions of the Water Oxidation Cycle (S 0 → S 1 , S 1 → S 2 , S 2 → S 3 , and S 3,4 → S 0 ) Characterized by X-ray Absorption Spectroscopy at 20 K and Room Temperature †
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February 2005 |
Structure and Orientation of the Mn 4 Ca Cluster in Plant Photosystem II Membranes Studied by Polarized Range-extended X-ray Absorption Spectroscopy
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December 2006 |
Where Water Is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster
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November 2006 |
Mn 4 Ca Cluster in Photosynthesis: Where and How Water is Oxidized to Dioxygen
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March 2014 |
Simulation of the isotropic EXAFS spectra for the S 2 and S 3 structures of the oxygen evolving complex in photosystem II
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March 2015 |
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
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May 2012 |
S 1 -State Model of the O 2 -Evolving Complex of Photosystem II
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July 2011 |
A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
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May 2008 |
Structure of the Oxygen Evolving Complex of Photosystem II at Room Temperature
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February 2015 |
EXAFS structure refinement supplemented by computational chemistry
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December 2006 |
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
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January 2007 |
Ab initio theory and calculations of X-ray spectra
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July 2009 |
Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
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November 2014 |
Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
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April 2011 |
Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release
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August 2013 |
Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
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March 2008 |
Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties
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January 2009 |
Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II
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August 2014 |
Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation—Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II
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January 2015 |
Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn II Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory
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June 2007 |
Structural Characterization and Electronic Properties Determination by High-Field and High-Frequency EPR of a Series of Five-Coordinated Mn(II) Complexes
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October 2004 |
High-Spin Chloro Mononuclear Mn III Complexes: A Multifrequency High-Field EPR Study
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February 2005 |
Redox-Induced μ-Acetato and μ-Oxo Core Interconversions in Dinuclear Manganese Tris(2-methylpyridyl)amine (tpa) Complexes: Isolation and Characterization of [Mn2III(μ-O)(μ-O2CCH3)(tpa)2]3+
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journal
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July 2007 |
Synthesis and characterization of the binuclear mixed valence complex di-μ-oxobis[tris(2-methyl-pyridyl)amine] dimanganese(III, IV) dithionate heptahydrate, [(tpa)MnO]2(S2O6)3/2·7H2O
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January 1988 |
Mononuclear Mn III and Mn IV Bis-terpyridine Complexes: Electrochemical Formation and Spectroscopic Characterizations
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April 2009 |
An Unusual Stable Mononuclear Mn III Bis-terpyridine Complex Exhibiting Jahn-Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study
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December 2008 |
Molecular and Electronic Structures of Mononuclear Iron Complexes Using Strongly Electron-Donating Ligands and their Oxidized Forms
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June 2008 |
Relativistic calculations of spin-dependent x-ray-absorption spectra
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July 1997 |
Parameter-free calculations of X-ray spectra with FEFF9
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January 2010 |
A weak antiferromagnetic interaction between manganese(2+) centers through a TCNQ column: crystal structures and magnetic properties of [MnII(tpa)(TCNQ)(CH3OH)](TCNQ)2.cntdot.CH3CN, [MnII(tpa)(.mu.-O2CCH3)]2(TCNQ)2.cntdot.2CH3CN, and [MnII(tpa)(NCS)2].cntdot.CH3CN (tpa = tris(2-pyridylmethyl)amine)
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journal
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December 1993 |
Aerobic Catechol Oxidation Catalyzed by a Bis(μ-oxo)dimanganese(III,III) Complex via a Manganese(II)−Semiquinonate Complex
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May 2005 |
Carboxylate Ligands Drastically Enhance the Rates of Oxo Exchange and Hydrogen Peroxide Disproportionation by Oxo Manganese Compounds of Potential Biological Significance
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March 2008 |
The ORCA program system: The ORCA program system
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June 2011 |
Multiple-scattering x-ray-absorption fine-structure Debye-Waller factor calculations
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January 1999 |
Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations
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September 2007 |
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds
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December 2011 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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June 1986 |
Relativistic regular two‐component Hamiltonians
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September 1993 |
Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations
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journal
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July 1998 |
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
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May 2008 |
All-electron basis sets for heavy elements: All-electron basis sets for heavy elements
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July 2014 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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January 2004 |
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 |
An Energetic Comparison of Different Models for the Oxygen Evolving Complex of Photosystem II
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journal
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December 2009 |
Rapid Loss of Structural Motifs in the Manganese Complex of Oxygenic Photosynthesis by X-ray Irradiation at 10–300 K
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December 2005 |
Oxygen-Evolving Mn Cluster in Photosystem II: The Protonation Pattern and Oxidation State in the High-Resolution Crystal Structure
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April 2012 |
Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets
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May 2011 |
Spectroscopic and Theoretical Investigations of Vibrational Frequencies in Binary Unsaturated Transition-Metal Carbonyl Cations, Neutrals, and Anions
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journal
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July 2001 |
Theoretical Evaluation of Structural Models of the S 2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions
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journal
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December 2011 |
Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S 2 State
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journal
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August 2012 |
Analysis of the Radiation-Damage-Free X-ray Structure of Photosystem II in Light of EXAFS and QM/MM Data
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journal
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February 2015 |
Metal oxidation states in biological water splitting
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journal
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January 2015 |
On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II
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journal
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May 2015 |
Reproducible radiation-damage processes in proteins irradiated by intense x-ray pulses
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February 2015 |
A close look at dose: Toward L-edge XAS spectral uniformity, dose quantification and prediction of metal ion photoreduction
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January 2015 |
Biological Water Oxidation
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March 2013 |