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

The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited

(2013) G. Capano et al.   CHEMICAL PHYSICS LETTERS

X-ray Absorption Spectroscopy of a Quantitatively Mo(V) Dimethyl Sulfoxide Reductase Species

(2013) M. Jake Pushie et al.   INORGANIC CHEMISTRY

Solvent-Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

(2013) T. J. Penfold et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tetrahalide Complexes of the [U(NR)2]2+ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy

(2013) Liam P. Spencer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High energy resolution off-resonant spectroscopy at sub-second time resolution: (Pt(acac)2) decomposition

(2012) Jakub Szlachetko et al.   CHEMICAL COMMUNICATIONS

Reflections on hard X-ray photon-in/photon-out spectroscopy for electronic structure studies

(2012) Pieter Glatzel et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations

(2012) Scott R. Daly et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nature’s Polyoxometalate Chemistry: X-ray Structure of the Mo Storage Protein Loaded with Discrete Polynuclear Mo–O Clusters

(2012) Björn Kowalewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory

(2012) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical Oxidation of Size-Selected Pt Nanoparticles Studied Using in Situ High-Energy-Resolution X-ray Absorption Spectroscopy

(2012) Lindsay R. Merte et al.   ACS Catalysis

The Structure and Behavior of Platinum in SnO2-Based Sensors under Working Conditions

(2011) Michael Hübner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spectroscopic studies of molybdenum and tungsten enzymes

(2011) M. Jake Pushie et al.   COORDINATION CHEMISTRY REVIEWS

Molybdenum enzymes in bacteria and their maturation

(2011) Axel Magalon et al.   COORDINATION CHEMISTRY REVIEWS

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

(2011) P. Chandrasekaran et al.   DALTON TRANSACTIONS

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

(2011) Prinson P. Samuel et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

(2011) Michael Roemelt et al.   INORGANIC CHEMISTRY

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

(2011) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

HERFD XAS/ATR-FTIR batch reactor cell

(2011) Martin Makosch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advanced X-ray absorption and emission spectroscopy: in situ catalytic studies

(2010) Jagdeep Singh et al.   CHEMICAL SOCIETY REVIEWS

Molybdenum enzymes in higher organisms

(2010) Russ Hille et al.   COORDINATION CHEMISTRY REVIEWS

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

(2010) Hideki Sugimoto et al.   DALTON TRANSACTIONS

Molybdenum Speciation in Uranium Mine Tailings Using X-Ray Absorption Spectroscopy

(2010) Joseph Essilfie-Dughan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2010) Stephen Sproules et al.   INORGANIC CHEMISTRY

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

(2010) Serena DeBeer George et al.   INORGANIC CHEMISTRY

Molybdenum Site Structure ofEscherichia coliYedY, a Novel Bacterial Oxidoreductase

(2010) M. Jake Pushie et al.   INORGANIC CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

In Situ Characterization of the 5d Density of States of Pt Nanoparticles upon Adsorption of CO

(2010) Pieter Glatzel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In situ X-ray probing reveals fingerprints of surface platinum oxide

(2010) Daniel Friebel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of two efficient approximate Hartee–Fock approaches

(2009) Simone Kossmann et al.   CHEMICAL PHYSICS LETTERS

High Energy Resolution X-ray Absorption Spectroscopy of Environmentally Relevant Lead(II) Compounds

(2009) Janine C. Swarbrick et al.   INORGANIC CHEMISTRY

Development and exploration of a new methodology for the fitting and analysis of XAS data

(2009) Mario Ulises Delgado-Jaime et al.   JOURNAL OF SYNCHROTRON RADIATION

Blueprint XAS: aMatlab-based toolbox for the fitting and analysis of XAS spectra

(2009) Mario Ulises Delgado-Jaime et al.   JOURNAL OF SYNCHROTRON RADIATION

Hard X-ray photon-in photon-out spectroscopy

(2008) Pieter Glatzel et al.   CATALYSIS TODAY

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Time-Dependent DFT Studies of Metal Core-Electron Excitations in Mn Complexes

(2008) Adrian R. Jaszewski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

(2008) Serena DeBeer George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

(2007) Serena DeBeer George et al.   INORGANICA CHIMICA ACTA