Published in Chemistry on January 01, 2007
Noninnocent dithiolene ligands: a new oxomolybdenum complex possessing a donor-acceptor dithiolene ligand. J Am Chem Soc (2010) 1.13
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory. J Chem Phys (2012) 1.03
Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency. J Am Chem Soc (2014) 0.94
Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II. J Am Chem Soc (2007) 0.93
A Valence Bond Description of Dizwitterionic Dithiolene Character in an Oxomolybdenum-bis(dithione). Eur J Inorg Chem (2011) 0.90
Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study. Inorg Chem (2008) 0.87
Sulfur K-edge X-ray absorption spectroscopy and density functional calculations on Mo(IV) and Mo(VI)=O bis-dithiolenes: insights into the mechanism of oxo transfer in DMSO reductase and related functional analogues. J Am Chem Soc (2010) 0.86
Density functional theory. Photosynth Res (2011) 0.84
Cobalt-dithiolene complexes for the photocatalytic and electrocatalytic reduction of protons in aqueous solutions. Proc Natl Acad Sci U S A (2012) 0.82
Solution, Solid, and Gas Phase Studies on a Nickel Dithiolene System: Spectator Metal and Reactor Ligand. Inorg Chem (2015) 0.81
Access to Formally Ni(I) States in a Heterobimetallic NiZn System. Chem Sci (2015) 0.80
X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. J Am Chem Soc (2011) 0.80
Detailed evaluation of the geometric and electronic structures of one-electron oxidized group 10 (Ni, Pd, and Pt) metal(II)-(disalicylidene)diamine complexes. Inorg Chem (2009) 0.79
Synthetic approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) reveal redox non-innocence and C-C bond-formation. Inorg Chem (2012) 0.77
Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron Center. PLoS One (2016) 0.75
Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions. Dalton Trans (2014) 0.75
X-ray spectroscopic approaches to the investigation and characterization of photochemical processes. J Synchrotron Radiat (2009) 0.75
Large Ligand Folding Distortion in an Oxomolybdenum Donor-Acceptor Complex. Inorg Chem (2015) 0.75
Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase. Inorg Chem (2014) 0.75
A Stable Anionic Dithiolene Radical. J Am Chem Soc (2017) 0.75
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (2011) 3.11
Tyrosinase reactivity in a model complex: an alternative hydroxylation mechanism. Science (2005) 2.23
Oxygen activation by the noncoupled binuclear copper site in peptidylglycine alpha-hydroxylating monooxygenase. Reaction mechanism and role of the noncoupled nature of the active site. J Am Chem Soc (2004) 2.01
Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). J Phys Chem A (2006) 2.00
Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity. J Am Chem Soc (2007) 1.74
Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant. J Am Chem Soc (2007) 1.68
Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. J Am Chem Soc (2010) 1.64
Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes. Proc Natl Acad Sci U S A (2006) 1.63
Solvent tuning of electrochemical potentials in the active sites of HiPIP versus ferredoxin. Science (2007) 1.63
A [Cu2O]2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol. Proc Natl Acad Sci U S A (2009) 1.62
Spectroscopic and electronic structure studies of the diamagnetic side-on CuII-superoxo complex Cu(O2)[HB(3-R-5-iPrpz)3]: antiferromagnetic coupling versus covalent delocalization. J Am Chem Soc (2003) 1.56
A 1:1 copper-dioxygen adduct is an end-on bound superoxo copper(II) complex which undergoes oxygenation reactions with phenols. J Am Chem Soc (2007) 1.54
Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy. J Am Chem Soc (2003) 1.52
VTVH-MCD and DFT studies of thiolate bonding to [FeNO]7/[FeO2]8 complexes of isopenicillin N synthase: substrate determination of oxidase versus oxygenase activity in nonheme Fe enzymes. J Am Chem Soc (2007) 1.50
Mechanism of N2O reduction by the mu4-S tetranuclear CuZ cluster of nitrous oxide reductase. J Am Chem Soc (2006) 1.46
O2 activation by binuclear Cu sites: noncoupled versus exchange coupled reaction mechanisms. Proc Natl Acad Sci U S A (2004) 1.46
Dioxygen activation by copper, heme and non-heme iron enzymes: comparison of electronic structures and reactivities. Curr Opin Chem Biol (2005) 1.46
X-ray absorption edge spectroscopy and computational studies on LCuO2 species: Superoxide-Cu(II) versus peroxide-Cu(III) bonding. J Am Chem Soc (2006) 1.45
[{Fe(tim)}2]: an Fe-Fe dimer containing an unsupported metal-metal bond and redox-active N4 macrocyclic ligands. Angew Chem Int Ed Engl (2009) 1.44
Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: implications for O2 activation by binuclear non-heme iron enzymes. J Am Chem Soc (2004) 1.43
CD and MCD of CytC3 and taurine dioxygenase: role of the facial triad in alpha-KG-dependent oxygenases. J Am Chem Soc (2007) 1.41
Structure and reactivity of a mononuclear non-haem iron(III)-peroxo complex. Nature (2011) 1.40
L-edge X-ray absorption spectroscopy of non-heme iron sites: experimental determination of differential orbital covalency. J Am Chem Soc (2003) 1.39
Oxygen activation by the noncoupled binuclear copper site in peptidylglycine alpha-hydroxylating monooxygenase. Spectroscopic definition of the resting sites and the putative CuIIM-OOH intermediate. Biochemistry (2004) 1.36
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase. J Am Chem Soc (2002) 1.36
Spectroscopic and quantum chemical characterization of the electronic structure and bonding in a non-heme FeIV[double bond]O complex. J Am Chem Soc (2004) 1.35
Prediction of iron K-edge absorption spectra using time-dependent density functional theory. J Phys Chem A (2008) 1.35
Biological water oxidation. Acc Chem Res (2013) 1.35
Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy. J Am Chem Soc (2009) 1.34
Density-functional investigation on the mechanism of H-atom abstraction by lipoxygenase. J Biol Inorg Chem (2002) 1.34
Chemistry. Radical ligands confer nobility on base-metal catalysts. Science (2010) 1.31
Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study. J Am Chem Soc (2006) 1.30
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. J Am Chem Soc (2002) 1.30
Direct hydrogen-atom abstraction by activated bleomycin: an experimental and computational study. J Am Chem Soc (2006) 1.29
Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: metal vs ligand oxidation in copper and nickel dithiolene complexes. J Am Chem Soc (2007) 1.29
Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy. Proc Natl Acad Sci U S A (2012) 1.28
Structure-function correlations in oxygen activating non-heme iron enzymes. Chem Commun (Camb) (2005) 1.28
Rapid C-H bond activation by a monocopper(III)-hydroxide complex. J Am Chem Soc (2011) 1.27
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra. Inorg Chem (2005) 1.27
Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions. J Am Chem Soc (2011) 1.27
Normal mode analysis of Pyrococcus furiosus rubredoxin via nuclear resonance vibrational spectroscopy (NRVS) and resonance raman spectroscopy. J Am Chem Soc (2005) 1.26
Cupric superoxo-mediated intermolecular C-H activation chemistry. J Am Chem Soc (2011) 1.26
Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. Inorg Chem (2011) 1.26
Spectroscopic and electronic structure studies of intermediate X in ribonucleotide reductase R2 and two variants: a description of the FeIV-oxo bond in the FeIII-O-FeIV dimer. J Am Chem Soc (2007) 1.26
Synthesis, characterization, and reactivities of manganese(V)-oxo porphyrin complexes. J Am Chem Soc (2007) 1.25
Fe L-edge XAS studies of K4[Fe(CN)6] and K3[Fe(CN)6]: a direct probe of back-bonding. J Am Chem Soc (2006) 1.25
Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts. J Am Chem Soc (2004) 1.24
Spectroscopic and DFT investigation of [M{HB(3,5-iPr2pz)3}(SC6F5)] (M = Mn, Fe, Co, Ni, Cu, and Zn) model complexes: periodic trends in metal-thiolate bonding. Inorg Chem (2005) 1.24
Spectroscopic definition of the ferroxidase site in M ferritin: comparison of binuclear substrate vs cofactor active sites. J Am Chem Soc (2008) 1.24
Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state. J Am Chem Soc (2011) 1.24
Oxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex. J Am Chem Soc (2012) 1.23
Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2. Nature (2013) 1.22
Spectroscopic and density functional studies of the red copper site in nitrosocyanin: role of the protein in determining active site geometric and electronic structure. J Am Chem Soc (2005) 1.21
Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin. J Am Chem Soc (2002) 1.21
An octahedral coordination complex of iron(VI). Science (2006) 1.20
Preface: biomimetic inorganic chemistry. Chem Rev (2004) 1.20
Magnetic blocking in a linear iron(I) complex. Nat Chem (2013) 1.20
Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state. Angew Chem Int Ed Engl (2012) 1.19
NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit. J Biol Chem (2004) 1.19
Geometric and electronic structure and reactivity of a mononuclear "side-on" nickel(III)-peroxo complex. Nat Chem (2009) 1.19
Peroxo-type intermediates in class I ribonucleotide reductase and related binuclear non-heme iron enzymes. J Am Chem Soc (2009) 1.19
Substrate activation for O2 reactions by oxidized metal centers in biology. Proc Natl Acad Sci U S A (2007) 1.19
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state. Proc Natl Acad Sci U S A (2011) 1.18
Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry. Inorg Chem (2007) 1.18
Comparison between the geometric and electronic structures and reactivities of [FeNO]7 and [FeO2]8 complexes: a density functional theory study. J Am Chem Soc (2004) 1.18
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. J Am Chem Soc (2004) 1.17
Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)). J Am Chem Soc (2010) 1.17
Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopy. J Am Chem Soc (2012) 1.17
Contrasting copper-dioxygen chemistry arising from alike tridentate alkyltriamine copper(I) complexes. J Am Chem Soc (2002) 1.16
Spectroscopic and electronic structure studies of the trinuclear Cu cluster active site of the multicopper oxidase laccase: nature of its coordination unsaturation. J Am Chem Soc (2005) 1.16
Toluene and ethylbenzene aliphatic C-H bond oxidations initiated by a dicopper(II)-mu-1,2-peroxo complex. J Am Chem Soc (2009) 1.16
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. J Am Chem Soc (2005) 1.16
Resonance raman investigation of equatorial ligand donor effects on the Cu(2)O(2)(2+) core in end-on and side-on mu-peroxo-dicopper(II) and bis-mu-oxo-dicopper(III) complexes. J Am Chem Soc (2003) 1.16
Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. Proc Natl Acad Sci U S A (2005) 1.16
Structural, spectroscopic, and computational study of an octahedral, non-heme [Fe-NO](6-8) Series: [Fe(NO)(cyclam-ac)]2+/+/0. J Am Chem Soc (2004) 1.15
Variable-temperature, variable-field magnetic circular dichroism studies of tris-hydroxy- and mu3-oxo-bridged trinuclear Cu(II) complexes: evaluation of proposed structures of the native intermediate of the multicopper oxidases. J Am Chem Soc (2005) 1.15
A functional nitric oxide reductase model. Proc Natl Acad Sci U S A (2008) 1.14
Shall we dance? How a multicopper oxidase chooses its electron transfer partner. Acc Chem Res (2007) 1.14
Neutral bis(alpha-iminopyridine)metal complexes of the first-row transition ions (Cr, Mn, Fe, Co, Ni, Zn) and their monocationic analogues: mixed valency involving a redox noninnocent ligand system. J Am Chem Soc (2008) 1.14
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. J Chem Phys (2007) 1.13
Spectroscopy and electronic structures of mono- and binuclear high-valent non-heme iron-oxo systems. J Inorg Biochem (2006) 1.13
Ferrous binding to the multicopper oxidases Saccharomyces cerevisiae Fet3p and human ceruloplasmin: contributions to ferroxidase activity. J Am Chem Soc (2004) 1.12
Spectroscopy and kinetics of wild-type and mutant tyrosine hydroxylase: mechanistic insight into O2 activation. J Am Chem Soc (2009) 1.11
Alteration of the oxygen-dependent reactivity of de novo Due Ferri proteins. Nat Chem (2012) 1.11
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. J Comput Chem (2006) 1.10
Electronic structure of the peroxy intermediate and its correlation to the native intermediate in the multicopper oxidases: insights into the reductive cleavage of the o-o bond. J Am Chem Soc (2007) 1.10
Spectroscopic and electronic structure studies of 2,3-dihydroxybiphenyl 1,2-dioxygenase: O2 reactivity of the non-heme ferrous site in extradiol dioxygenases. J Am Chem Soc (2003) 1.10
Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions. J Am Chem Soc (2004) 1.10
A combined NRVS and DFT study of Fe(IV)=O model complexes: a diagnostic method for the elucidation of non-heme iron enzyme intermediates. Angew Chem Int Ed Engl (2008) 1.10
How does single oxygen atom addition affect the properties of an Fe-nitrile hydratase analogue? The compensatory role of the unmodified thiolate. J Am Chem Soc (2006) 1.09
Intramolecular single-turnover reaction in a cytochrome C oxidase model bearing a Tyr244 mimic. J Am Chem Soc (2007) 1.09
Structural basis of the ferrous iron specificity of the yeast ferroxidase, Fet3p. Biochemistry (2006) 1.09
A combined quantum and molecular mechanical study of the O2 reductive cleavage in the catalytic cycle of multicopper oxidases. Inorg Chem (2005) 1.08
Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state. J Biol Inorg Chem (2005) 1.08
Mixed-valent [FeIV(mu-O)(mu-carboxylato)2FeIII]3+ core. J Am Chem Soc (2003) 1.08
Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. Curr Opin Chem Biol (2009) 1.08