Published in J Phys Chem A on February 16, 2006
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. J Biol Inorg Chem (2006) 1.26
MAPping the chiral inversion and structural transformation of a metal-tripeptide complex having ni-superoxide dismutase activity. Inorg Chem (2011) 0.93
Helicusin E, isochromophilone X and isochromophilone XI: new chloroazaphilones produced by the fungus Bartalinia robillardoides strain LF550. Mar Drugs (2013) 0.91
Rapid X-ray photoreduction of dimetal-oxygen cofactors in ribonucleotide reductase. J Biol Chem (2013) 0.87
Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives. Organometallics (2012) 0.86
Aflaquinolones A-G: secondary metabolites from marine and fungicolous isolates of Aspergillus spp. J Nat Prod (2012) 0.85
Dye-sensitized PS-b-P2VP-templated nickel oxide films for photoelectrochemical applications. Interface Focus (2015) 0.84
Hymenopsins A and B and a macrophorin analogue from a fungicolous Hymenopsis sp. J Nat Prod (2010) 0.83
Carboxylate shifts steer interquinone electron transfer in photosynthesis. J Biol Chem (2010) 0.81
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
Syntheses and properties of thienyl-substituted dithienophenazines. Beilstein J Org Chem (2010) 0.79
Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene. J Mol Model (2016) 0.77
Experimental and Theoretical Insight into Electrocatalytic Hydrogen Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts. Inorg Chem (2015) 0.77
Geometric and electronic structure of a peroxomanganese(III) complex supported by a scorpionate ligand. Dalton Trans (2014) 0.77
Spectroscopic and Theoretical Study of Cu(I) Binding to His111 in the Human Prion Protein Fragment 106-115. Inorg Chem (2016) 0.77
The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine. J Chem Phys (2012) 0.77
Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes. Chemphyschem (2014) 0.76
Insight into the copper coordination environment in the prion protein through density functional theory calculations of EPR parameters. J Biol Inorg Chem (2009) 0.76
A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one. Chem Cent J (2014) 0.75
Pulse Q-band EPR and ENDOR spectroscopies of the photochemically generated monoprotonated benzosemiquinone radical in frozen alcoholic solution. J Phys Chem B (2012) 0.75
Role of N-terminal methionine residues in the redox activity of copper bound to alpha-synuclein. J Biol Inorg Chem (2016) 0.75
The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized (89) Y Complexes and Their Solution Structures. Chemistry (2016) 0.75
Chemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectives. Sci Rep (2017) 0.75
Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density. Int J Mol Sci (2016) 0.75
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? J Mol Model (2016) 0.75
cis-Tetrachlorido-bis(indazole)osmium(iv) and its osmium(iii) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339. Dalton Trans (2017) 0.75
Proton reduction reaction catalyzed by homoleptic nickel bis-1,2-dithiolate complexes: Experimental and theoretical mechanistic investigations. ChemCatChem (2017) 0.75
The role of solvent exclusion in the interaction between D124 and the metal site in SOD1: implications for ALS. J Biol Inorg Chem (2013) 0.75
Mn K-edge X-ray absorption studies of mononuclear Mn(III)-hydroxo complexes. J Biol Inorg Chem (2017) 0.75
Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols. J Mol Model (2015) 0.75
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (2011) 3.11
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
Folding pathways of human telomeric type-1 and type-2 G-quadruplex structures. J Am Chem Soc (2010) 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
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
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
Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. Curr Opin Chem Biol (2009) 1.08
Mixed-valent [FeIV(mu-O)(mu-carboxylato)2FeIII]3+ core. J Am Chem Soc (2003) 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
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
Comment on "Computational studies on organic reactivity in ionic liquids" by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412. Phys Chem Chem Phys (2013) 1.05
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
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes. Angew Chem Int Ed Engl (2010) 1.04
Prediction of the free energy of hydration of a challenging set of pesticide-like compounds. J Phys Chem B (2009) 1.03
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
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
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
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
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
Comment on the correct use of continuum solvent models. J Phys Chem A (2010) 0.97
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
Accurate prediction of basicity in aqueous solution with COSMO-RS. J Comput Chem (2006) 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
A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation. J Am Chem Soc (2012) 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
The electronic structure of iron corroles: a combined experimental and quantum chemical study. Chemistry (2008) 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
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
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
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
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Phys Chem Chem Phys (2013) 0.90
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
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
First-principles calculations of zero-field splitting parameters. J Chem Phys (2006) 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
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
Brain maturation of the adolescent rat cortex and striatum: changes in volume and myelination. Neuroimage (2013) 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
Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases. Chemistry (2012) 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
Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study. J Am Chem Soc (2002) 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
Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculations. J Am Chem Soc (2006) 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
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
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
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