Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M–S bonding for MS42−(M = Cr, Mo, W) dianions

Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates

(2014) Courtney M. Donahue et al.   DALTON TRANSACTIONS

Combined Mössbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase

(2014) Sunshine C. Silver et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Controlled Synthesis and Transfer of Large-Area WS2 Sheets: From Single Layer to Few Layers

(2013) Ana Laura Elías et al.   ACS Nano

Mechanism of Shape Evolution in Ag Nanoprisms Stabilized by Thiol-Terminated Poly(ethylene glycol): An in Situ Kinetic Study

(2013) Lijia Liu et al.   CHEMISTRY OF MATERIALS

Sensitivity of X-ray Core Spectroscopy to Changes in Metal Ligation: A Systematic Study of Low-Coordinate, High-Spin Ferrous Complexes

(2013) P. Chandrasekaran et al.   INORGANIC CHEMISTRY

Covalency in Metal–Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory

(2013) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides

(2013) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory

(2013) Stefan G. Minasian et al.   Chemical Science

Covalency in f-element complexes

(2012) Michael L. Neidig et al.   COORDINATION CHEMISTRY REVIEWS

Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy

(2012) Matt S. Queen et al.   COORDINATION CHEMISTRY REVIEWS

Influence of Sequential Thiolate Oxidation on a Nitrile Hydratase Mimic Probed by Multiedge X-ray Absorption Spectroscopy

(2012) Jason Shearer et al.   INORGANIC CHEMISTRY

Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives.

(2012) S. Chantal E. Stieber et al.   INORGANIC CHEMISTRY

The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine

(2012) Ritimukta Sarangi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Studies of the Di-iron(VI) Intermediate in Ferrate-Dependent Oxygen Evolution from Water

(2012) Rupam Sarma 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

Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production: Insights into the Origin of their Catalytic Activity

(2012) Jesse D. Benck et al.   ACS Catalysis

Three-Dimensional Covalent Co-Assembly between Inorganic Supertetrahedral Clusters and Imidazolates

(2011) Tao Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electronic structure of S-nitrosothiols from sulfur K-edge X-ray absorption spectroscopy

(2011) Vlad Martin-Diaconescu et al.   CANADIAN JOURNAL OF CHEMISTRY

Role of metal–oxo complexes in the cleavage of C–H bonds

(2011) A. S. Borovik   CHEMICAL SOCIETY REVIEWS

Evaluating f-Element Bonding from Structure and Thermodynamics

(2011) Stefan G. Minasian et al.   CHEMISTRY-A EUROPEAN JOURNAL

Recent developments of molybdenum and tungsten sulfides as hydrogen evolution catalysts

(2011) Daniel Merki et al.   Energy & Environmental Science

The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency

(2011) Stephen Sproules et al.   INORGANIC CHEMISTRY

Discrimination of Mononuclear and Dinuclear Dinitrosyl Iron Complexes (DNICs) by S K-Edge X-ray Absorption Spectroscopy: Insight into the Electronic Structure and Reactivity of DNICs

(2011) Tsai-Te Lu et al.   INORGANIC CHEMISTRY

Ion-Exchangeable Cobalt Polysulfide Chalcogel

(2011) Maryam Shafaei-Fallah et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu3S2]3+Core

(2011) Ritimukta Sarangi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MoS2Nanoparticles Grown on Graphene: An Advanced Catalyst for the Hydrogen Evolution Reaction

(2011) Yanguang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

(2011) Irene Prat et al.   Nature Chemistry

Bioinorganic chemistry of molybdenum and tungsten enzymes: A structural–functional modeling approach

(2010) Amit Majumdar et al.   COORDINATION CHEMISTRY REVIEWS

Comparative molecular chemistry of molybdenum and tungsten and its relation to hydroxylase and oxotransferase enzymes

(2010) Richard H. Holm et al.   COORDINATION CHEMISTRY REVIEWS

Dithiolene radicals: Sulfur K-edge X-ray absorption spectroscopy and Harry's intuition

(2010) Stephen Sproules et al.   COORDINATION CHEMISTRY REVIEWS

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

K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory

(2010) Maximiliano Segala et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Experimental and Theoretical Comparison of the O K-Edge Nonresonant Inelastic X-ray Scattering and X-ray Absorption Spectra of NaReO4

(2010) Joseph A. Bradley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvation Effects on S K-Edge XAS Spectra of Fe−S Proteins: Normal and Inverse Effects on WT and Mutant Rubredoxin

(2010) Ning Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A molecular molybdenum-oxo catalyst for generating hydrogen from water

(2010) Hemamala I. Karunadasa et al.   NATURE

Selective incarceration of caesium ions by Venus flytrap action of a flexible framework sulfide

(2010) Nan Ding et al.   Nature Chemistry

Atomically ThinMoS2: A New Direct-Gap Semiconductor

(2010) Kin Fai Mak et al.   PHYSICAL REVIEW LETTERS

Biomimetic Chemistry of Iron, Nickel, Molybdenum, and Tungsten in Sulfur-Ligated Protein Sites†

(2009) Stanislav Groysman et al.   BIOCHEMISTRY

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Comparison of 4f vs5fMetal−Metal Bonds in (CpSiMe3)3M−ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): Synthesis, Thermodynamics, Magnetism, and Electronic Structure

(2009) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory

(2009) Stosh A. Kozimor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bis(tetraphenylphosphonium) tetrasulfidotungstate(VI)

(2008) Patricia Leyva Bailen et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Three-Dimensional Chiral Microporous Germanium Antimony Sulfide with Ion-Exchange Properties

(2008) Mei-Ling Feng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

(2008) Stosh A. Kozimor et al.   INORGANIC CHEMISTRY

X-Ray Absorption Spectroscopy as a Probe of Microbial Sulfur Biochemistry: the Nature of Bacterial Sulfur Globules Revisited

(2008) G. N. George et al.   JOURNAL OF BACTERIOLOGY

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

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

Spectroscopic and Density Functional Theory Studies of the Blue−Copper Site in M121SeM and C112SeC Azurin:  Cu−Se Versus Cu−S Bonding

(2008) Ritimukta Sarangi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biologically inspired oxidation catalysis

(2008) Lawrence Que et al.   NATURE

In Situ Formation of an Oxygen-Evolving Catalyst in Neutral Water Containing Phosphate and Co2+

(2008) M. W. Kanan et al.   SCIENCE

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

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

Electronic Structure Description of thecis-MoOS Unit in Models for Molybdenum Hydroxylases

(2007) Christian J. Doonan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY