Parameter-free calculations of X-ray spectra with FEFF9.
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Ultrafast core-loss spectroscopy in four-dimensional electron microscopy.Adsorption of Uranyl ions on Amine-functionalization of MIL-101(Cr) Nanoparticles by a Facile Coordination-based Post-synthetic strategy and X-ray Absorption Spectroscopy StudiesFrom Dose to Response: In Vivo Nanoparticle Processing and Potential Toxicity.Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system.Fabrication of graphene-based electrode in less than a minute through hybrid microwave annealing.Evolution of atomic structure during nanoparticle formation.Evidence for a Di-μ-oxo Diamond Core in the Mn(IV)/Fe(IV) Activation Intermediate of Ribonucleotide Reductase from Chlamydia trachomatis.Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2](2.)XAS and TRLIF spectroscopy of uranium and neptunium in seawater.Dynamic structure elucidation of chemical reactivity by laser pulses and X-ray probes.Melting of iron determined by X-ray absorption spectroscopy to 100 GPa.Speciation of americium in seawater and accumulation in the marine sponge Aplysina cavernicola.Tracking reaction dynamics in solution by pump-probe X-ray absorption spectroscopy and X-ray liquidography (solution scattering).Axial Ligation and Redox Changes at the Cobalt Ion in Cobalamin Bound to Corrinoid Iron-Sulfur Protein (CoFeSP) or in Solution Characterized by XAS and DFT.Capturing ultrafast photoinduced local structural distortions of BiFeO3.Ligand binding at the A-cluster in full-length or truncated acetyl-CoA synthase studied by X-ray absorption spectroscopy.Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.High-energy resolution X-ray absorption and emission spectroscopy reveals insight into unique selectivity of La-based nanoparticles for CO₂.The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteineRelating Electronic and Geometric Structure of Atomic Layer Deposited BaTiO3 to its Electrical PropertiesX-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters.De novo design and characterization of copper metallopeptides inspired by native cupredoxins.X-ray absorption spectroscopy of dinuclear metallohydrolases.EXAFS and XANES analysis of oxides at the nanoscale.A compact dispersive refocusing Rowland circle X-ray emission spectrometer for laboratory, synchrotron, and XFEL applications.High-Energy-Resolution X-ray Absorption Spectroscopy for Identification of Reactive Surface Species on Supported Single-Site Iridium Catalysts.Effective intermediate-spin iron in O2-transporting heme proteins.Effect of natural uranium on the UMR-106 osteoblastic cell line: impairment of the autophagic process as an underlying mechanism of uranium toxicity.Ca- and Sr-tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination.Valence to core X-ray emission spectroscopy.Extraction of local coordination structure in a low-concentration uranyl system by XANES.On the use of speciation techniques and ab initio modelling to understand tetravalent actinide behavior in a biological medium: An(IV)DTPA case.Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.A theoretical approach to La L(1)-edge XANES spectra of La complex oxides and their local configuration.A first-principle calculation of the XANES spectrum of Cu(2+) in water.Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido ComplexQuantitative first-principles calculations of valence and core excitation spectra of solid C60.Structural properties of iron-phosphate glasses: spectroscopic studies and ab initio simulations.Evaluating the electronic structure of formal LnII ions in LnII(C5H4SiMe3)31- using XANES spectroscopy and DFT calculationsX-ray circular dichroism signals: a unique probe of local molecular chirality.
P2860
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P2860
Parameter-free calculations of X-ray spectra with FEFF9.
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article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 06 May 2010
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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Parameter-free calculations of X-ray spectra with FEFF9.
@en
Parameter-free calculations of X-ray spectra with FEFF9.
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Parameter-free calculations of X-ray spectra with FEFF9.
@en
Parameter-free calculations of X-ray spectra with FEFF9.
@nl
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Parameter-free calculations of X-ray spectra with FEFF9.
@en
Parameter-free calculations of X-ray spectra with FEFF9.
@nl
P2093
P356
P1476
Parameter-free calculations of X-ray spectra with FEFF9
@en
P2093
Fernando D Vila
John J Rehr
Joshua J Kas
P304
P356
10.1039/B926434E
P407
P577
2010-05-06T00:00:00Z