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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Geometric and Electronic Structures of the His-Fe(IV)=O and His-Fe(IV)-Tyr Hemes of MauG
Abstract Not Provided
Reflections on Hard X-ray Photon-in/Photon-out Spectroscopy for Electronic Structure Studies
Abstract Not Provided
Covalency in Metal-Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory
Advancing theories of how metal oxygen bonding influences metal oxo properties can expose new avenues for innovation in materials science, catalysis, and biochemistry. Historically, spectroscopic analyses of the transition metal peroxyanions, MO4x-, have formed the basis for new M O bonding theories. Herein, relative changes in M O orbital mixing in MO42- (M = Cr, Mo, W) and MO41- (M = Mn, Tc, Re) are evaluated for the first time by non-resonant inelastic X-ray scattering, X-ray absorption spectroscopy using fluorescence and transmission (via a scanning transmission X-ray microscope), and linear-response density functional theory. The results suggest that moving from Group 6 to Group 7 or down the triads increases M O e () mixing. Meanwhile, t2 mixing ( + ) remains relatively constant within the same Group. These unexpected changes in frontier orbital energy and composition are evaluated in terms of periodic trends in d orbital energy and radial extension.
Experimental Benchmarking of Pu Electronic Structure
Abstract not provided
Measuring and modeling the electronic structure of explosives at the explosive/air interface.
Abstract not provided.
Transport properties of LiF under strong compression: modeling using advanced electronic structure methods and classical molecular dynamics.
Abstract not provided.
Developing Surface Micro-Spectroscopy to study Nanomaterials? Electronic Structure.
Abstract not provided.
Measuring and modeling the electronic structure of explosives at the explosive/air interface.
Abstract not provided.
Hybrid organic-inorganic halide perovskites: Electronic structure, dielectric properties, native defects, and the role of ns2 ions
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Changes in the electronic structure of highly compressed iron.
Abstract not provided.
Investigating electronic structure in warm dense matter through x-ray absorption edge and fluorescence line shifts.
Abstract not provided.
Chemical States and Electronic Structure of a HfO2 / Ge (001) Interface
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Spin Polarized Angle-Resolved Photoemission Study of the Electronic Structure of Fe(100) as Function of Temperature
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TEST OF THE ELECTRONIC STRUCTURE OF FE(100) BY ABSORBED CURRENT SPECTROSCOPY
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