Lithium-Sulfur Batteries: Progress and Prospects
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February 2015 |
Rechargeable Lithium–Sulfur Batteries
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July 2014 |
Li–O2 and Li–S batteries with high energy storage
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January 2012 |
Iron-Sulfur Clusters: Nature's Modular, Multipurpose Structures
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August 1997 |
Interaction of Sulfur with Well-Defined Metal and Oxide Surfaces: Unraveling the Mysteries behind Catalyst Poisoning and Desulfurization
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September 1999 |
Sulfur as a catalyst promoter or selectivity modifier in heterogeneous catalysis
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January 2014 |
Sulfur in soils
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May 2009 |
Global and regional trends of atmospheric sulfur
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January 2019 |
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
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November 2011 |
Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of the Nature of a Bound Ligand
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April 2011 |
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
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July 2010 |
Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy
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September 2015 |
Valence to Core X-ray Emission Spectroscopy
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May 2014 |
Sulfur-Metal Orbital Hybridization in Sulfur-Bearing Compounds Studied by X-ray Emission Spectroscopy
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July 2010 |
Electronic Structure of Third-Row Elements in Different Local Symmetries Studied by Valence-to-Core X-ray Emission Spectroscopy
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May 2016 |
Chemical effects in X-ray Kα and Kβ emission spectra of sulfur in organic compounds
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January 1979 |
A Modern Laboratory XAFS Cookbook
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May 2016 |
A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements
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November 2014 |
Benchtop Nonresonant X-ray Emission Spectroscopy: Coming Soon to Laboratories and XAS Beamlines Near You?
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May 2016 |
A compact dispersive refocusing Rowland circle X-ray emission spectrometer for laboratory, synchrotron, and XFEL applications
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July 2017 |
An improved laboratory-based x-ray absorption fine structure and x-ray emission spectrometer for analytical applications in materials chemistry research
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February 2019 |
A novel von Hamos spectrometer for efficient X-ray emission spectroscopy in the laboratory
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May 2014 |
Laboratory-scale X-ray absorption spectroscopy approach for actinide research: Experiment at the uranium L3-edge
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August 2018 |
Laboratory-based micro-X-ray fluorescence setup using a von Hamos crystal spectrometer and a focused beam X-ray tube
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April 2014 |
Laboratory von Hámos X-ray spectroscopy for routine sample characterization
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October 2016 |
High-resolution Laue-type DuMond curved crystal spectrometer
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September 2013 |
Johann-type laboratory-scale x-ray absorption spectrometer with versatile detection modes
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March 2019 |
In-house setup for laboratory-based x-ray absorption fine structure spectroscopy measurements
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July 2019 |
A laboratory-based double X-ray spectrometer for simultaneous X-ray emission and X-ray absorption studies
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January 2019 |
A laboratory spectrometer for high throughput X-ray emission spectroscopy in catalysis research
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November 2018 |
Variable Rowland radius laboratory vacuum surface-sensitive x-ray absorption fine structure spectrometer
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February 2007 |
Sulfur Speciation in Biochars by Very High Resolution Benchtop Kα X-ray Emission Spectroscopy
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May 2018 |
Determination of Hexavalent Chromium Fractions in Plastics Using Laboratory-Based, High-Resolution X-ray Emission Spectroscopy
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April 2018 |
Probing Surface Defects of InP Quantum Dots Using Phosphorus Kα and Kβ X-ray Emission Spectroscopy
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August 2018 |
4-1: Invited Paper: Role of Phosphorus Oxidation in Controlling the Luminescent Properties of Indium Phosphide Quantum Dots
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May 2018 |
Classification of local chemical environments from x-ray absorption spectra using supervised machine learning
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March 2019 |
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles
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October 2017 |
Effects of Chemical Binding on the X-Ray Doublet Lines of Sulphur Studied with a Two-Crystal Spectrometer
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January 1936 |
An X-Ray Emission Spectroscopic Investigation of the Chemical Bond of Sulfur. I. The Peak Shift of K α and the Number of Valence Electrons of the Sulfur Atom in Compounds
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February 1967 |
An X-Ray Emission Spectroscopic Investigation of the Chemical Bond of Sulfur. II. The Number of Valence Electrons of the Sulfur Atom in Organic Compounds
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September 1969 |
Possibility of sulphur-oxygen substitution in YBa2Cu3O6+xSy analyzed by means of X-ray emission spectroscopy
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journal
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October 1993 |
X-ray emission spectra and valence state of sulphur atoms of YBa 2 ((CuO) 1-x (NiS) x ) 3 O 4- delta
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January 1995 |
X-ray determination of effective charges on sulphur, phosphorus, silicon and chlorine atoms
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January 1993 |
Electronic Structure of Sulfur Studied by X-ray Absorption and Emission Spectroscopy
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August 2009 |
Sulfur K-edge XANES Spectroscopy as a Tool for Understanding Sulfur Dynamics in Soil Organic Matter
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November 2003 |
Quantitative analysis of all major forms of sulfur in coal by x-ray absorption fine structure spectroscopy
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July 1991 |
Sulfur K-edge XANES analysis of natural and synthetic basaltic glasses: Implications for S speciation and S content as function of oxygen fugacity
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journal
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October 2010 |
Direct determination and quantification of sulfur forms in coals from the Argonne Premium Sample Program
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January 1991 |
Sulfur Speciation in Soil by S K -Edge XANES Spectroscopy: Comparison of Spectral Deconvolution and Linear Combination Fitting
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April 2011 |
XANES calibrations for the oxidation state of iron in a silicate glass
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July 2003 |
The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic and Aliphatic Sulfur Compounds
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March 2009 |
Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations
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March 2007 |
Dithiolene radicals: Sulfur K-edge X-ray absorption spectroscopy and Harry's intuition
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April 2011 |
An X-Ray Emission Spectroscopic Investigation of the Chemical Bond of Sulfur. III. The Profile of S K β Band in Sulfur Compounds
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November 1969 |
X-ray emission spectra of YSr2Cu3O7−δ containing sulphate and phosphate groups
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journal
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May 1994 |
Electronic structure of cuprates containing sulfur and phosphorus oxyanions
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journal
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October 1995 |
Sulfur x-ray emission spectra and electronic structures of some metal sulfides
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July 1974 |
Sulfur K β X-Ray Emission Bands and Valence-Band Structures of Transition-Metal Disulfides
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journal
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June 1976 |
Kβ X-Ray Emission and K X-Ray Absorption Spectra of Sulfur in Sulfate Compounds
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journal
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August 1993 |
K β X-Ray Emission Spectra and Chemical Environments of Phosphorus and Sulfur in Various Compounds
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journal
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October 1995 |
Sulfur K β X-Ray Emission Spectra and Valence-Band Structures of Metal Sulfides
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February 1997 |
Design of a Double-Crystal X-Ray Vacuum Spectrometer
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September 1932 |
A wide-range, single-axis, vacuum two-crystal spectrometer for fluorescent X-ray analysis
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March 1972 |
Simple quasi‐two‐crystal x‐ray spectrometer
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May 1983 |
Molecular-Orbital Interpretation of the X-Ray K Spectra from α-Sulfur
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journal
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June 1971 |
Molecular Orbital Interpretation of X-Ray Emission Spectra II. Sulfur and chlorine Kβ spectra of some inorganic anions
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journal
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September 1971 |
Discrete Variational Xα Cluster Calculations. IV. Application to X-Ray Emission Study
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journal
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November 1980 |
Calculation of sulfur K ß X-ray spectra
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journal
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April 1993 |
Intensity analysis of S Kß emission spectra of Na2SO3 by the use of DV-Xα MO method
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April 1993 |
Chemical speciation via X-ray emission spectroscopy in the tender X-ray range
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January 2016 |
Quantum Chemical Calculations of X-ray Emission Spectroscopy
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journal
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September 2014 |
Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory
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journal
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November 2015 |
Valence‐to‐Core X‐ray Emission Spectroscopy as a Probe of O−O Bond Activation in Cu 2 O 2 Complexes
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July 2019 |
Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO 2 by means of a double full‐cylinder crystal von Hamos spectrometer
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December 2018 |
Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy
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January 2017 |
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
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journal
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September 2017 |
Effect of Molecular Guest Binding on the d–d Transitions of Ni 2+ of CPO-27-Ni: A Combined UV–Vis, Resonant-Valence-to-Core X-ray Emission Spectroscopy, and Theoretical Study
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journal
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October 2017 |
Kβ Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine – Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase
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March 2016 |
In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes
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January 2016 |
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
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September 2011 |
Ligand-Sensitive But Not Ligand-Diagnostic: Evaluating Cr Valence-to-Core X-ray Emission Spectroscopy as a Probe of Inner-Sphere Coordination
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December 2014 |
Study of Iron Dimers Reveals Angular Dependence of Valence-to-Core X-ray Emission Spectra
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September 2014 |
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?
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January 2014 |
Valence-to-Core X-Ray Emission Spectroscopy of Iron-Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates
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October 2013 |
Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy
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September 2010 |
X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes
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journal
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September 2009 |
Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations
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journal
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February 2002 |
On the sensitivity of hard X-ray spectroscopies to the chemical state of Br
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January 2013 |
The X-Ray Emission Spectra of the Compounds of Third-period Elements. VI. The Relationship between the K α and K β Spectra
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July 1973 |
Chemical State Analysis of Phosphorus Performed by X-ray Emission Spectroscopy
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May 2015 |
Chemical-state Analysis by Means of Soft X-Ray Spectroscopy. II. K β Spectra for Phosphorus, Sulfur, and Chlorine in Various Compounds
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April 1984 |
A color x-ray camera for 2–6 keV using a mass produced back illuminated complementary metal oxide semiconductor sensor
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September 2018 |
Time-Dependent Density Functional Response Theory for Molecules
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book
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November 1995 |
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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November 1998 |
Time-dependent density functional theory for radicals
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March 1999 |
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
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February 2010 |
Molecular structure and stability of dissolved lithium polysulfide species
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January 2014 |
Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane
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February 2019 |
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
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March 2008 |
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory †
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December 2008 |
Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)
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January 2007 |
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
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August 2012 |
Quantitatively Probing the Al Distribution in Zeolites
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May 2014 |
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
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November 2012 |
Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
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journal
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May 2013 |
Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore
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October 2017 |
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL II&III , KL I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al 3+ ·(H 2 O) 6 , and Aqueous Al(OH) 4 –
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June 2015 |
Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths
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April 2018 |
Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na +
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September 2018 |
Revisiting the hydration structure of aqueous Na +
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February 2017 |
Supersaturated calcium carbonate solutions are classical
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January 2018 |
Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates
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December 2018 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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December 1999 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Maximum Overlap Atomic and Molecular Orbitals
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July 1961 |
Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics
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September 1967 |
Chemical-effect variation of Kβ/Kα X-ray intensity ratios in 3d elements
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August 2002 |
PubChem 2019 update: improved access to chemical data
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October 2018 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
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October 1982 |
Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements
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May 1982 |
The influence of polarization functions on molecular orbital hydrogenation energies
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January 1973 |
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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March 1972 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
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May 1980 |
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
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February 2012 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Refinement of the crystal structures of realgar, AsS and orpiment, As 2 S 3 *
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October 1972 |
First-principles thousand-atom quantum dot calculations
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April 2004 |
Visible Light Absorption of N-Doped TiO 2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations
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October 2011 |
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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January 1985 |
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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January 1985 |
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
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January 1987 |
Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
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February 2001 |
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
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December 1993 |
X-ray transition energies: new approach to a comprehensive evaluation
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January 2003 |
The anisotropy of X-ray emission spectra for 2H-MoS2 single crystals
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January 1983 |
Polarized X-Ray Emission Spectra of Single Crystals
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July 1984 |
Electronic structure of black phosphorus studied by polarized soft-x-ray emission and absorption spectroscopy
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August 1984 |
Partial densities of states with polarized oxygen Kα X-ray emission of YBa2Cu3O7−δ
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July 1991 |
Polarized x-ray emission studies of methyl chloride and the chlorofluoromethanes
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March 1991 |
High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information
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January 2005 |
Polarized x-ray-absorption spectroscopy of the uranyl ion: Comparison of experiment and theory
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July 1996 |
Role of inversion symmetry and multipole effects in nonresonant x-ray Raman scattering from icosahedral
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March 2004 |
The electronic transitions of dibenzothiophene: linear dichroism spectroscopy and quantum chemical calculations
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December 2003 |
Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene: From the onset of absorption to the ionization threshold
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November 2010 |