X-ray Intermolecular Structure Factor ( XISF ): separation of intra- and intermolecular interactions from total X-ray scattering data

Mou, Q.; Benmore, C. J.; Yarger, J. L.

doi:10.1107/S1600576715005518

Title: X-ray Intermolecular Structure Factor ( XISF ): separation of intra- and intermolecular interactions from total X-ray scattering data

Journal Article · Sat May 09 00:00:00 EDT 2015 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/S1600576715005518· OSTI ID:1376716

Mou, Q.; Benmore, C. J.; Yarger, J. L.

XISFis a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained.XISFhas been optimized for performance and can separate intermolecular structure factors of complex molecules.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: Argonne National Laboratory - Advanced Photon Source; National Science Foundation (NSF); Air Force Research Laboratory (AFRL) - Air Force Office of Scientific Research (AFOSR)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1376716

Journal Information:: Journal of Applied Crystallography (Online), Vol. 48, Issue 3; ISSN 1600-5767

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

References (7)

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