High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

No abstract is available for this paper.

• Publication year

  2013

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2013-11-20

• Fields of study

  Physics, Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1039/c3cp53133cPMID 24197060
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.

  2013cited by this paper
• Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy.

  2013cited by this paper
• X-ray absorption spectroscopy of a quantitatively Mo(V) dimethyl sulfoxide reductase species.

  2013cited by this paper
• Reflections on hard X-ray photon-in/photon-out spectroscopy for electronic structure studies

  2013cited by this paper
• The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+

  2013cited by this paper
• Electrochemical Oxidation of Size-Selected Pt Nanoparticles Studied Using in Situ High-Energy-Resolution X‑ray Absorption Spectroscopy

  2012cited by this paper
• Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of dithiophosphinate extractants: minor actinide selectivity and electronic structure correlations.

  2012cited by this paper
• Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds.

  2012cited by this paper
• High energy resolution off-resonant spectroscopy at sub-second time resolution: (Pt(acac)2) decomposition.

  2012cited by this paper
• Nature's polyoxometalate chemistry: X-ray structure of the Mo storage protein loaded with discrete polynuclear Mo-O clusters.

  2012cited by this paper
• HERFD XAS/ATR-FTIR batch reactor cell.

  2012cited by this paper
• Determining relative f and d orbital contributions to M-Cl covalency in MCl6(2-) (M = Ti, Zr, Hf, U) and UOCl5(-) using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory.

  2012cited by this paper
• In situ X-ray probing reveals fingerprints of surface platinum oxide.

  2011cited by this paper
• Effect of the damping function in dispersion corrected density functional theory

  2011cited by this paper
• Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes (chalcogenide E = O, S, Se): probing Mo≡E and ene-1,2-dithiolate substituent effects on geometric and electronic structure.

  2011cited by this paper
• Molybdenum site structure of Escherichia coli YedY, a novel bacterial oxidoreductase.

  2011cited by this paper
• Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory.

  2011cited by this paper
• Molybdenum enzymes in higher organisms.

  2011cited by this paper
• Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

  2011cited by this paper
• The structure and behavior of platinum in SnO2-based sensors under working conditions.

  2011cited by this paper
• Molybdenum enzymes in bacteria and their maturation

  2011cited by this paper
• Spectroscopic studies of molybdenum and tungsten enzymes

  2011cited by this paper
• A Crystallographic and Mo K‐Edge XAS Study of Molybdenum Oxo Bis‐, Mono‐, and Non‐Dithiolene Complexes – First‐Sphere Coordination Geometry and Noninnocence of Ligands

  2011cited by this paper
• An overlap fitted chain of spheres exchange method.

  2011cited by this paper
• Molybdenum speciation in uranium mine tailings using X-ray absorption spectroscopy.

  2011cited by this paper
• Six-membered electron transfer series [V(dithiolene)(3)](z) (z = 1+, 0, 1-, 2-, 3-, 4-). An X-ray absorption spectroscopic and density functional theoretical study.

  2010cited by this paper
• In situ characterization of the 5d density of states of Pt nanoparticles upon adsorption of CO.

  2010cited by this paper
• Development and exploration of a new methodology for the fitting and analysis of XAS data.

  2010cited by this paper
• Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra.

  2010cited by this paper
• A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

  2010cited by this paper
• Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra.

  2010cited by this paper
• Advanced X-ray absorption and emission spectroscopy: in situ catalytic studies.

  2010cited by this paper
• A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

  2010cited by this paper
• Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

  2009cited by this paper
• Comparison of two efficient approximate Hartee–Fock approaches

  2009cited by this paper
• Hard X-ray Photon-In Photon-Out Spectroscopy

  2009cited by this paper
• Cyclodextrin-based supramolecular polymers.

  2009cited by this paper
• High energy resolution X-ray absorption spectroscopy of environmentally relevant lead(II) compounds.

  2009cited by this paper
• All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.

  2008cited by this paper
• Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

  2008cited by this paper
• Time-dependent DFT studies of metal core-electron excitations in Mn complexes.

  2008cited by this paper
• Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

  2008cited by this paper
• Sulfite-oxidizing enzymes

  2007cited by this paper
• High Energy Resolution Fluorescence Detection X-Ray Absorption Spectroscopy: Detection of Adsorption Sites in Supported Metal Catalysts

  2007cited by this paper
• Identification of CO adsorption sites in supported Pt catalysts using high-energy-resolution fluorescence detection X-ray spectroscopy.

  2006cited by this paper
• Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

  2005cited by this paper
• Metal and ligand K-edge XAS of organotitanium complexes: metal 4p and 3d contributions to pre-edge intensity and their contributions to bonding.

  2005cited by this paper
• ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.

  2005cited by this paper
• Range-extended EXAFS at the L edge of rare earths using high-energy-resolution fluorescence detection : A study of La in LaOCl

  2005cited by this paper
• High-resolution X-ray emission spectroscopy of molybdenum compounds.

  2005cited by this paper
• Coordination chemistry at the molybdenum site of sulfite oxidase: redox-induced structural changes in the cysteine 207 to serine mutant.

  2004cited by this paper
• Nucleophilic reactivity and oxo/sulfido substitution reactions of MVIO3 Groups (M = Mo, W).

  2003cited by this paper
• Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals

  2002cited by this paper
• High-Resolution X-ray Emission and X-ray Absorption Spectroscopy

  2001cited by this paper
• N-monofunctionalized 1,4,7-triazacyclononane macrocycles as building blocks in inorganic crystal engineering.

  2001cited by this paper
• High-resolution X-ray emission and X-ray absorption spectroscopy.

  2001cited by this paper
• Bis(dithiolene)molybdenum analogues relevant to the DMSO reductase enzyme family: synthesis, structures, and oxygen atom transfer reactions and kinetics.

  2001cited by this paper
• An X-ray spectroscopic investigation of bis(dithiolene)molybdenum(IV,V,VI) and -tungsten(IV,V,VI) complexes: Symmetrized structural representations of the active sites of molybdoenzymes in the DMSO reductase family and of tungstoenzymes in the AOR and F(M)DH families

  1999cited by this paper
• Structure of the Molybdenum Site of Dimethyl Sulfoxide Reductase

  1999cited by this paper
• 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

  1998cited by this paper
• X-ray absorption spectroscopy of dimethyl sulfoxide reductase from Rhodobacter sphaeroides

  1996cited by this paper
• Resonant X-Ray Emission Spectroscopy in Dy Compounds

  1994cited by this paper
• COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

  1993cited by this paper
• Relativistic regular two‐component Hamiltonians

  1993cited by this paper
• Synthesis, properties and crystal structures of [MoVL(O)l2]PF6′[MoIVL(O)l2], [MoVL(O)(OMe)2]PF6′[MoVILO2(OMe)]BPh4 and [Mo2L2O3(µ-O)l][BPh4]2(L = 1,4,7-trimethyl-1,4,7-triazacyclononane)

  1993cited by this paper
• Elimination of the inner-shell lifetime broadening in x-ray-absorption spectroscopy.

  1991cited by this paper
• Structure of the active site of sulfite oxidase. X-ray absorption spectroscopy of the Mo(IV), Mo(V), and Mo(VI) oxidation states.

  1989cited by this paper
• Intramolecular, base-induced formation of a metal-metal bond in [L2MoIII2(.mu.-OH)(.mu.-CH3CO2)2]3+ (L = 1,4,7-trimethyl-1,4,7-triazacyclononane). Crystal structures of [L2MoIII2(.mu.-OH)(.mu.-CH3CO2)2](ClO4)3.cntdot.H2O and [L2MoIII2(.mu.-O)(.mu.-CH3CO2)2](ClO4)(BF4).cntdot.H2O and of the mixed-val

  1989cited by this paper
• Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.

  1986cited by this paper
• Single-crystal polarized x-ray absorption spectroscopy. Observation and theory for (MoO/sub 2/S/sub 2/)/sup 2/

  1981cited by this paper
• Use of one‐electron theory for the interpretation of near edge structure in K‐shell x‐ray absorption spectra of transition metal complexes

  1980cited by this paper
• Natural widths of atomic K and L levels, Kα X‐ray lines and several KLL Auger lines

  1979cited by this paper
• A systematic x-ray absorption study of molybdenum complexes. The accuracy of structural information from extended x-ray absorption fine structure

  1978cited by this paper
• The molybdenum site of nitrogenase. 2. A comparative study of molybdenum-iron proteins and the iron-molybdenum cofactor by x-ray absorption spectroscopy

  1978cited by this paper
• The molybdenum site of nitrogenase. Preliminary structural evidence from x-ray absorption spectroscopy

  1978cited by this paper

• High energy resolution fluorescence detected X-ray absorption spectroscopy (HERFD-XAS) for studies of metals and metalloids in biology: current innovations and future perspectives

  2025cites this paper
• Revisiting the Half-and-Half Functional.

  2025cites this paper
• Rh K-Edge High-Energy-Resolution Fluorescence-Detected X-ray Absorption Near-Edge Structure Spectroscopy Reveals Deactivated RhAlOx Structure in Aged Rh/γ-Al2O3 Catalyst

  2025cites this paper
• X‐Ray Absorption Spectroscopy Probing of Gold Electro‐Oxidation Reveals Intermediate Surficial Au(I)

  2025cites this paper
• A high-energy Laue X-ray emission spectrometer at the FXE instrument at the European XFEL

  2025cites this paper
• Cylindrically bent Laue analyzer in an X-ray Raman/emission spectrometer: performance tests and a comparison with spherically bent Bragg analyzers

  2025cites this paper
• Experimentally Assessing the Electronic Structure and Spin-State Energetics in MnFe Dimers Using 1s3p Resonant Inelastic X-ray Scattering

  2024cites this paper
• The Mobility of Mo during Microbially Mediated Ferrihydrite Phase Transformation.

  2024cites this paper
• PINK: a tender X-ray beamline for X-ray emission spectroscopy

  2024cites this paper
• Probing the spin states of tetra‐coordinated iron(II) porphyrins by their vibrational and pre K‐edge x‐ray absorption spectra

  2023cites this paper
• In situ X-ray spectroscopies beyond conventional X-ray absorption spectroscopy on deciphering dynamic configuration of electrocatalysts

  2023cites this paper
• Challenges and Opportunities for Applications of Advanced X-ray Spectroscopy in Catalysis Research

  2022cites this paper
• Electronic Structure of Ru26+ Complexes with Electron-Rich Anilinopyridinate Ligands.

  2022cites this paper
• Ionic interaction-mediated interlayer repulsion force promotes steadily shuttling of Zn2+ ions within VOPO4

  2022cites this paper
• Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited-State Mixed Valency.

  2022cites this paper
• Ubiquity of cubanes in bioinorganic relevant compounds

  2022cites this paper
• Electronic Structure of Paramagnetic Iron and Manganese Cluster Compounds: Historical Developments and Current Understanding

  2021cites this paper
• Modeling of the spectroscopy of core electrons with density functional theory

  2021cites this paper
• Salicylate coordination in metal-protochelin complexes

  2021cites this paper
• Synthetic Iron-Sulfur Clusters

  2021cites this paper
• Examination of Protonation-Induced Dinitrogen Splitting by in Situ EXAFS Spectroscopy.

  2020cites this paper
• Probing a Silent Metal: A Combined X-ray Absorption and Emission Spectroscopic Study of Biologically Relevant Zinc Complexes

  2020cites this paper
• Investigation of the Cs2(Mo,Te)O4 Solid Solution and Implications on the Joint Oxyde-Gaine System in Fast Neutron Reactors

  2020cites this paper
• Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation.

  2020cites this paper
• Two-dimensional, conductive niobium and molybdenum metal–organic frameworks

  2020cites this paper
• Hydroamination of Aromatic Alkynes to Imines Catalyzed by Pd(II)–Anthraphos Complexes

  2020cites this paper
• Evaluation of cobalt complexes with tripod ligands for zinc finger targeting.

  2020cites this paper
• Local lattice distortions and dynamics in extremely overdoped superconducting YSr2Cu2.75Mo0.25O7.54

  2020cites this paper
• Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl

  2020cites this paper
• Using black carbon modified with NbMo and NbPd oxide nanoparticles for the improvement of H2O2 electrosynthesis

  2020cites this paper
• Localized Electronic Structure of Nitrogenase FeMoco Revealed by Selenium K-Edge High Resolution X-ray Absorption Spectroscopy

  2019cites this paper
• X-ray Absorption Spectroscopy as a Probe of Ligand Noninnocence in Metallocorroles: The Case of Copper Corroles.

  2019cites this paper
• X‐ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin‐Coupled Molybdenum(III) Center

  2019cites this paper
• A DuMond-type crystal spectrometer for synchrotron-based X-ray emission studies in the energy range of 15-26 keV.

  2019cites this paper
• The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

  2019cites this paper
• Spectroscopic X-ray and Mössbauer Characterization of M6 and M5 Iron(Molybdenum)-Carbonyl Carbide Clusters: High Carbide-Iron Covalency Enhances Local Iron Site Electron Density Despite Cluster Oxidation

  2019cites this paper
• Effect of Dopant Activation and Plasmon Damping on Carrier Polarization in In2O3 Nanocrystals

  2019cites this paper
• Spectroscopic Description of the E1 State of Mo Nitrogenase Based on Mo and Fe X-ray Absorption and Mössbauer Studies

  2019cites this paper
• X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.

  2018cites this paper
• Identification of Stabilizing High-Valent Active Sites by Operando High-Energy Resolution Fluorescence-Detected X-ray Absorption Spectroscopy for High-Efficiency Water Oxidation.

  2018cites this paper
• Probing Gold: X-Ray Absorption Spectroscopy

  2018cites this paper
• Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment.

  2018cites this paper
• Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals.

  2018cites this paper
• Advanced X-ray Spectroscopic Methods for Studying Iron-Sulfur-Containing Proteins and Model Complexes.

  2018cites this paper
• X-ray Spectroscopic Interrogation of Transition-Metal-Mediated Homogeneous Catalysis: Primer and Case Studies

  2017cites this paper
• Metal-Dependent Strengthening and Weakening of M-H and M-C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti).

  2017cites this paper
• High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase.

  2017cites this paper
• Electronic structure investigations of transition metal complexes through X-ray spectroscopy

  2017cites this paper
• Protonation and Sulfido versus Oxo Ligation Changes at the Molybdenum Cofactor in Xanthine Dehydrogenase (XDH) Variants Studied by X-ray Absorption Spectroscopy.

  2017cites this paper
• Time Resolved Operando X-ray Techniques in Catalysis, a Case Study: CO Oxidation by O2 over Pt Surfaces and Alumina Supported Pt Catalysts

  2017cites this paper
• Mo6+ activated multimetal oxygen-evolving catalysts† †Electronic supplementary information (ESI) available: SEM and TEM images, XANES spectra and extra electrochemical test data. See DOI: 10.1039/c6sc04819f Click here for additional data file.

  2017cites this paper
• Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt}

  2016cites this paper
• Reactivity of a Carbon-Supported Single-Site Molybdenum Dioxo Catalyst for Biodiesel Synthesis

  2016cites this paper
• A Practical Guide to High-resolution X-ray Spectroscopic Measurements and their Applications in Bioinorganic Chemistry

  2016cites this paper
• Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.

  2016cites this paper
• Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

  2016cites this paper
• Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations.

  2015cites this paper
• High-resolution X-ray absorption spectroscopy of iron carbonyl complexes.

  2015cites this paper
• Ultraviolet photochemical reaction of [Fe(III)(C2O4)3]3− in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laser

  2015cites this paper
• X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex.

  2015cites this paper
• The role of X-ray spectroscopy in understanding the geometric and electronic structure of nitrogenase.

  2015cites this paper
• High‐Temperature, In Situ X‐ray Absorption Study of Sr2MgMoO6 Solid‐Oxide Fuel‐Cell Anode Materials

  2015cites this paper
• Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis

  2015cites this paper
• Probing Cu(I) in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy.

  2015cites this paper
• Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

  2014cites this paper
• Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor

  2014cites this paper
• Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

  2014cites this paper