Published in Inorg Chem on August 17, 2011
Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket. J Am Chem Soc (2012) 0.86
Quantifying the Electron Donor and Acceptor Abilities of the Ketimide Ligands in M(N═C(t)Bu2)4 (M = V, Nb, Ta). Inorg Chem (2015) 0.78
Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets. Nat Commun (2016) 0.77
Generation of high-spin iron(I) in a protein environment using cryoreduction. Inorg Chem (2013) 0.75
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (2011) 3.11
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 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
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase. J Am Chem Soc (2002) 1.36
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
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chemistry (2007) 1.30
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
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
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
Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. Inorg Chem (2011) 1.26
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
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
Magnetic blocking in a linear iron(I) complex. Nat Chem (2013) 1.20
NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit. J Biol Chem (2004) 1.19
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
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
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
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
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
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
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
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
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
Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-. J Am Chem Soc (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
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Trans (2007) 1.06
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. Inorg Chem (2009) 1.06
Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends. Phys Chem Chem Phys (2008) 1.05
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes. Angew Chem Int Ed Engl (2010) 1.04
Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state. Inorg Chem (2010) 1.04
Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds. Inorg Chem (2011) 1.03
Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation site. Chem Commun (Camb) (2010) 1.01
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes. Inorg Chem (2011) 1.01
The first cobalt metallacrowns: preparation and characterization of mixed-valence cobalt(II/III), inverse 12-metallacrown-4 complexes. Inorg Chem (2005) 1.01
Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations. J Am Chem Soc (2004) 1.01
The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2. Angew Chem Int Ed Engl (2005) 0.99
Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study. J Phys Chem A (2006) 0.99
Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase. Inorg Chem (2005) 0.99
Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory. Dalton Trans (2011) 0.99
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study. Inorg Chem (2005) 0.98
Reversible C-C bond formation between redox-active pyridine ligands in iron complexes. J Am Chem Soc (2012) 0.98
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. J Chem Phys (2013) 0.98
Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species. J Am Chem Soc (2010) 0.96
Theoretical bioinorganic chemistry: the electronic structure makes a difference. Curr Opin Chem Biol (2007) 0.94
Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency. J Am Chem Soc (2014) 0.94
The electronic structure of iron corroles: a combined experimental and quantum chemical study. Chemistry (2008) 0.94
Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins. Inorg Chem (2013) 0.94
A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation. J Am Chem Soc (2012) 0.94
Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy. Inorg Chem (2005) 0.94
Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity. J Am Chem Soc (2002) 0.94
Double-hybrid density functional theory for excited electronic states of molecules. J Chem Phys (2007) 0.94
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase. J Am Chem Soc (2012) 0.93
Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations. J Am Chem Soc (2007) 0.92
Copper sulfide nanocrystals with tunable composition by reduction of covellite nanocrystals with Cu+ ions. J Am Chem Soc (2013) 0.91
Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase. Phys Chem Chem Phys (2009) 0.90
Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies. Angew Chem Int Ed Engl (2005) 0.90
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Phys Chem Chem Phys (2013) 0.90
The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(L Bu)2]- (L2- and (L Bu)2-=benzene-1,2-dithiolates): an experimental and density functional theoretical study. J Am Chem Soc (2005) 0.90
Catalysis via homolytic substitutions with C-O and Ti-O bonds: oxidative additions and reductive eliminations in single electron steps. J Am Chem Soc (2009) 0.89
Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra. Inorg Chem (2010) 0.89
First-principles calculations of zero-field splitting parameters. J Chem Phys (2006) 0.89
Evidence for two geminate rebinding states following laser photolysis of R state hemoglobin encapsulated in wet silica gels. J Phys Chem B (2005) 0.89
The unusual electronic structure of dinitrosyl iron complexes. J Am Chem Soc (2010) 0.89
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory. Inorg Chem (2010) 0.89
Molecular and electronic structures of bis-(o-diiminobenzosemiquinonato)metal(II) complexes (Ni, Pd, Pt), their monocations and -anions, and of dimeric dications containing weak metal-metal bonds. J Am Chem Soc (2003) 0.88
The structure of the 2[4Fe-4S] ferredoxin from Pseudomonas aeruginosa at 1.32-A resolution: comparison with other high-resolution structures of ferredoxins and contributing structural features to reduction potential values. J Biol Inorg Chem (2006) 0.88
A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II. Chemistry (2009) 0.88
Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theory. Inorg Chem (2007) 0.88
Iron(II) complexes with redox-active tetrazene (RNNNNR) ligands. Inorg Chem (2009) 0.88
Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study. J Am Chem Soc (2002) 0.87
Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer. Proc Natl Acad Sci U S A (2013) 0.87
Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases. Chemistry (2012) 0.87
Spin-density distribution in the copper site of azurin. Chemphyschem (2006) 0.87
The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. Inorg Chem (2013) 0.87
Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+. J Chem Phys (2004) 0.87
Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties. Phys Chem Chem Phys (2009) 0.86
Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket. J Am Chem Soc (2012) 0.86
Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties. Inorg Chem (2009) 0.86
Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculations. J Am Chem Soc (2006) 0.86
The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochim Biophys Acta (2011) 0.86
The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavage. Inorg Chem (2014) 0.86
X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II). Angew Chem Int Ed Engl (2010) 0.85
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores. Phys Chem Chem Phys (2013) 0.85
A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution. J Am Chem Soc (2013) 0.85
Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations. Inorg Chem (2012) 0.85