Automated generation and ensemble-learned matching of X-ray absorption spectra
نویسندگان
چکیده
منابع مشابه
Polarized x-ray-absorption spectra of TiS2, TiSe2, and TiTe2
We studied the anisotropy of the unoccupied electron states of three titanium dichalcogenides by means of polarized x-ray-absorption spectroscopy. The experimental spectra of TiS2, TiSe2, and TiTe2 at the Ti K edge and of TiTe2 at the Te L1 edge were compared with the results of real-space multiple-scattering calculations. The local angular momentum projections of the densities of states at the...
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The x-ray absorption near-edge spectra (XANES) and fluorescence spectra of molecules in the ground state and optically excited states are computed using time-dependent density functional theory and time-dependent Hartree-Fock theory. The calculated XANES spectra of optically excited methanol, benzonitrile, hydrogen sulphide, and titanium tetrachloride and the fluorescence spectra of optically e...
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A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption ne structure (XAFS) and x-ray-absorption near-edge structure (XANES), is presented. EEcient calculations in arbitrary systems are carried out by using a curved-wave MS path formalism that ignores negligible paths, and has an energy-dependent self-energy a...
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Near edge x-ray absorption fine structure (NEXAFS) spectra at the boron K-edge were measured for aqueous boric acid, borate, and polyborate ions, using liquid microjet technology, and compared with simulated spectra calculated from first principles density functional theory in the excited electron and core hole (XCH) approximation. Thermal motion in both hydrated and isolated molecules was inco...
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. We calculate the x-ray absorption spectra (XAS) for 1s-π * and 1s-σ * transitions in single layer graphene using th...
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ژورنال
عنوان ژورنال: npj Computational Materials
سال: 2018
ISSN: 2057-3960
DOI: 10.1038/s41524-018-0067-x