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

Q. Mou, C. J. Benmore, Jeffery Yarger

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

XISF is 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. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

Original languageEnglish (US)
Pages (from-to)950-952
Number of pages3
JournalJournal of Applied Crystallography
Volume48
DOIs
StatePublished - Jun 1 2015

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X ray scattering
X-Rays
X rays
MATLAB
Molecular Structure
Atoms
Molecules
Liquids

Keywords

  • MATLAB
  • optimization
  • structure factors
  • X-ray scattering

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

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abstract = "XISF is 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. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.",
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AU - Mou, Q.

AU - Benmore, C. J.

AU - Yarger, Jeffery

PY - 2015/6/1

Y1 - 2015/6/1

N2 - XISF is 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. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

AB - XISF is 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. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

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KW - optimization

KW - structure factors

KW - X-ray scattering

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