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

doi:10.1107/S1600576715005518

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

Molecular Sciences, School of (SMS)

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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 language	English (US)
Pages (from-to)	950-952
Number of pages	3
Journal	Journal of Applied Crystallography
Volume	48
DOIs	https://doi.org/10.1107/S1600576715005518
State	Published - Jun 1 2015

Keywords

MATLAB
X-ray scattering
optimization
structure factors

ASJC Scopus subject areas

General Biochemistry, Genetics and Molecular Biology

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10.1107/S1600576715005518

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

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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T2 - Separation of intra- and intermolecular interactions from total X-ray scattering data

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.

KW - MATLAB

KW - X-ray scattering

KW - optimization

KW - structure factors

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JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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