xINTERPDF : a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data

Shi, Chenyang

doi:10.1107/S1600576718012359

Title: xINTERPDF : a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data

Journal Article · 19 September 2018 · Journal of Applied Crystallography

DOI: https://doi.org/10.1107/S1600576718012359 · OSTI ID:1478270

A new software program, xINTERPDF , that analyzes the intermolecular correlations in organic compounds via measured X-ray total scattering data is described.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1478270

Journal Information:: Journal of Applied Crystallography, Journal Name: Journal of Applied Crystallography Journal Issue: 5 Vol. 51; ISSN JACGAR; ISSN 1600-5767

Publisher:: International Union of Crystallography (IUCr)Copyright Statement

Country of Publication:: Denmark

Language:: English

References (9)

Zerstreuung von Röntgenstrahlen Debye, P. Annalen der Physik, Vol. 351, Issue 6 https://doi.org/10.1002/andp.19153510606	journal	January 1915
Evaluation of Effects of Pharmaceutical Processing on Structural Disorders of Active Pharmaceutical Ingredient Crystals Using Nanoindentation and High-Resolution Total Scattering Pair Distribution Function Analysis Chen, Shuang; Sheikh, Ahmad Y.; Ho, Raimundo Journal of Pharmaceutical Sciences, Vol. 103, Issue 12 https://doi.org/10.1002/jps.24178	journal	December 2014
Total-Scattering Pair-Distribution Function of Organic Material from Powder Electron Diffraction Data Gorelik, Tatiana E.; Schmidt, Martin U.; Kolb, Ute Microscopy and Microanalysis, Vol. 21, Issue 2 https://doi.org/10.1017/S1431927614014561	journal	December 2014
Pair distribution function analysis of molecular compounds: significance and modeling approach discussed using the example of p -terphenyl Rademacher, Nadine; Daemen, Luke L.; Chronister, Eric L. Journal of Applied Crystallography, Vol. 45, Issue 3 https://doi.org/10.1107/S0021889812016159	journal	May 2012
Modelling pair distribution functions (PDFs) of organic compounds: describing both intra- and intermolecular correlation functions in calculated PDFs Prill, Dragica; Juhás, Pavol; Schmidt, Martin U. Journal of Applied Crystallography, Vol. 48, Issue 1 https://doi.org/10.1107/S1600576714026454	journal	January 2015
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. Journal of Applied Crystallography, Vol. 48, Issue 3 https://doi.org/10.1107/S1600576715005518	journal	May 2015
Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode Shi, Chenyang; Teerakapibal, Rattavut; Yu, Lian IUCrJ, Vol. 4, Issue 5 https://doi.org/10.1107/S2052252517009344	journal	July 2017
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568 https://doi.org/10.1107/S2053273315014473	journal	September 2015
Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function Prill, Dragica; Juhás, Pavol; Billinge, Simon J. L. Acta Crystallographica Section A Foundations and Advances, Vol. 72, Issue 1 https://doi.org/10.1107/S2053273315022457	journal	January 2016

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