X‐ray Intermolecular Structure Factor (XISF): separation of intra‐ and intermolecular interactions from total X‐ray scattering data. (1st June 2015)

• Record Type: Journal Article
• Authors: Mou, Q.; Benmore, C. J.; Yarger, J. L.
• Is Part Of: Journal of applied crystallography. Volume 48:Part 3(2015:Jun.)
• Page Start: 950
• Page End: 952
• Publication Date: 2015-06-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576715005518
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <italic>XISF</italic> 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. <italic>XISF</italic> has been optimized for performance and can separate intermolecular structure factors of complex molecules.</p> </abstract>