Search Results - "Journal of applied crystallography"

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals by Spackman, Peter R., Turner, Michael J., McKinnon, Joshua J., Wolff, Stephen K., Grimwood, Daniel J., Jayatilaka, Dylan, Spackman, Mark A.

“…CrystalExplorer is a native cross‐platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of…”
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Mercury 4.0: from visualization to analysis, design and prediction by Macrae, Clare F., Sovago, Ioana, Cottrell, Simon J., Galek, Peter T. A., McCabe, Patrick, Pidcock, Elna, Platings, Michael, Shields, Greg P., Stevens, Joanna S., Towler, Matthew, Wood, Peter A.

“…The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over…”
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ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis by Manalastas-Cantos, Karen, Konarev, Petr V., Hajizadeh, Nelly R., Kikhney, Alexey G., Petoukhov, Maxim V., Molodenskiy, Dmitry S., Panjkovich, Alejandro, Mertens, Haydyn D. T., Gruzinov, Andrey, Borges, Clemente, Jeffries, Cy M., Svergun, Dmitri I., Franke, Daniel

“…The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a…”
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TOPAS and TOPAS‐Academic: an optimization program integrating computer algebra and crystallographic objects written in C++ by Coelho, Alan A.

“…TOPAS and its academic variant TOPAS‐Academic are nonlinear least‐squares optimization programs written in the C++ programming language. This paper describes…”
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ATSAS 2.8: a comprehensive data analysis suite for small‐angle scattering from macromolecular solutions by Franke, D., Petoukhov, M. V., Konarev, P. V., Panjkovich, A., Tuukkanen, A., Mertens, H. D. T., Kikhney, A. G., Hajizadeh, N. R., Franklin, J. M., Jeffries, C. M., Svergun, D. I.

“…ATSAS is a comprehensive software suite for the analysis of small‐angle scattering data from dilute solutions of biological macromolecules or nanoparticles. It…”
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Validation of the Crystallography Open Database using the Crystallographic Information Framework by Vaitkus, Antanas, Merkys, Andrius, Gražulis, Saulius

“…Data curation practices of the Crystallography Open Database (COD) are described with additional focus being placed on the formal validation using the…”
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Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features by Zagorac, D., Müller, H., Ruehl, S., Zagorac, J., Rehme, S.

“…The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from…”
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Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination by Krause, Lennard, Herbst-Irmer, Regine, Sheldrick, George M., Stalke, Dietmar

“…The quality of diffraction data obtained using silver and molybdenum microsources has been compared for six model compounds with a wide range of absorption…”
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Profex: a graphical user interface for the Rietveld refinement program BGMN by Doebelin, Nicola, Kleeberg, Reinhard

“…Profex is a graphical user interface for the Rietveld refinement program BGMN. Its interface focuses on preserving BGMN's powerful and flexible scripting…”
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BioXTAS RAW: improvements to a free open‐source program for small‐angle X‐ray scattering data reduction and analysis by Hopkins, Jesse Bennett, Gillilan, Richard E., Skou, Soren

“…BioXTAS RAW is a graphical‐user‐interface‐based free open‐source Python program for reduction and analysis of small‐angle X‐ray solution scattering (SAXS)…”
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Parent grain reconstruction from partially or fully transformed microstructures in MTEX by Niessen, Frank, Nyyssönen, Tuomo, Gazder, Azdiar A., Hielscher, Ralf

“…A versatile generic framework for parent grain reconstruction from fully or partially transformed child microstructures has been integrated into the…”
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Processing two‐dimensional X‐ray diffraction and small‐angle scattering data in DAWN 2 by Filik, J., Ashton, A. W., Chang, P. C. Y., Chater, P. A., Day, S. J., Drakopoulos, M., Gerring, M. W., Hart, M. L., Magdysyuk, O. V., Michalik, S., Smith, A., Tang, C. C., Terrill, N. J., Wharmby, M. T., Wilhelm, H.

“…A software package for the calibration and processing of powder X‐ray diffraction and small‐angle X‐ray scattering data is presented. It provides a multitude…”
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FIT2D: a multi-purpose data reduction, analysis and visualization program by Hammersley, A. P.

“…FIT2D is one of the principal area detector data reduction, analysis and visualization programs used at the European Synchrotron Radiation Facility and is also…”
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Double crystallographic groups and their representations on the Bilbao Crystallographic Server by Elcoro, Luis, Bradlyn, Barry, Wang, Zhijun, Vergniory, Maia G., Cano, Jennifer, Felser, Claudia, Bernevig, B. Andrei, Orobengoa, Danel, de la Flor, Gemma, Aroyo, Mois I.

“…A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic…”
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Crystal structure determination and refinement via SIR2014 by Burla, Maria Cristina, Caliandro, Rocco, Carrozzini, Benedetta, Cascarano, Giovanni Luca, Cuocci, Corrado, Giacovazzo, Carmelo, Mallamo, Mariarosaria, Mazzone, Annamaria, Polidori, Giampiero

“…SIR2014 is the latest program of the SIR suite for crystal structure solution of small, medium and large structures. A variety of phasing algorithms have been…”
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GSAS-II: the genesis of a modern open-source all purpose crystallography software package by Toby, Brian H., Von Dreele, Robert B.

“…The newly developed GSAS‐II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both…”
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WinGX and ORTEP for Windows: an update by Farrugia, Louis J.

“…The WinGX suite provides a complete set of programs for the treatment of small‐molecule single‐crystal diffraction data, from data reduction and processing,…”
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The fast azimuthal integration Python library: pyFAI by Ashiotis, Giannis, Deschildre, Aurore, Nawaz, Zubair, Wright, Jonathan P., Karkoulis, Dimitrios, Picca, Frédéric Emmanuel, Kieffer, Jérôme

“…pyFAI is an open‐source software package designed to perform azimuthal integration and, correspondingly, two‐dimensional regrouping on area‐detector frames for…”
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SASfit: a tool for small-angle scattering data analysis using a library of analytical expressions by Breßler, Ingo, Kohlbrecher, Joachim, Thünemann, Andreas F.

“…SASfit is one of the mature programs for small‐angle scattering data analysis and has been available for many years. This article describes the basic data…”
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EosFit7-GUI: a new graphical user interface for equation of state calculations, analyses and teaching by Gonzalez-Platas, Javier, Alvaro, Matteo, Nestola, Fabrizio, Angel, Ross

“…EosFit7‐GUI is a full graphical user interface designed to simplify the analysis of thermal expansion and equations of state (EoSs). The software allows users…”
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