Disentangling structural information from core-level excitation spectra.

@article{Niskanen2017DisentanglingSI,
  title={Disentangling structural information from core-level excitation spectra.},
  author={J. Niskanen and C. Sahle and K. Gilmore and Frank Uhlig and J. Smiatek and A. F{\"o}hlisch},
  journal={Physical review. E},
  year={2017},
  volume={96 1-1},
  pages={
          013319
        }
}
  • J. Niskanen, C. Sahle, +3 authors A. Föhlisch
  • Published 2017
  • Materials Science, Medicine, Physics
  • Physical review. E
  • Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters and the x-ray spectra behave as functions of the local atomic configuration around the absorbing site. We identify correlations between structural parameters and spectral intensities in defined regions of interest, using the oxygen K-edge excitation spectrum… CONTINUE READING
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    References

    SHOWING 1-10 OF 31 REFERENCES
    Statistical Mechanics: Theory and Molecular Simulation
    • 549
    Computer Simulation of Liquids
    • 17,543
    • PDF
    Phys
    • Rev. B 76, 195116
    • 2007
    Physical Review B 65
    • 897
    • Highly Influential
    Proc
    • Nat. Acad. Sci. 110, 6301
    • 2013
    Chemical Reviews 116
    • 7551
    • 2016
    Computer Physics Communications
    • 744
    • PDF
    Computer Physics Communications 167
    • 103
    • 2005
    Journal of Chemical Physics 126
    • 014101
    • 2007
    Journal of Chemical Physics 127
    • 114105
    • 2007