A Simulated Annealing Approach for Crystal Structure Solution from Powder Diffraction Data

G.E. ENGEL; S. WILKE; K.D.M. HARRIS

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A Simulated Annealing Approach for Crystal Structure Solution from Powder Diffraction Data

机译：基于粉末衍射数据的晶体结构求解的模拟退火方法

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We discuss fundamentals and applications of the program "Powder Solve" that has been developed to solve crystal structures directly from powder diffraction data. The program uses a combination of simulated annealing and rigid-body Rietveld refinement techniques to find the trial structure giving maximal agreement between calculated and experimental powder diffraction data (assessed using the profile R-factor R_(wp)). Two examples are highlighted to demonstrate the application of Powder Solve for molecular crystals defined by up to 18 variable degrees of freedom.

机译：我们将讨论程序“ Powder Solve”的基础和应用，该程序已经开发出来，可以直接从粉末衍射数据中解析晶体结构。该程序结合了模拟退火和刚体Rietveld精修技术，找到了试验结构，该结构在计算出的粉末衍射数据和实验粉末衍射数据之间达到了最大的一致性（使用R系数R_（wp）进行评估）。突出显示了两个示例，以演示粉末解决方案在多达18个可变自由度定义的分子晶体中的应用。

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《Molecular Crystals and Liquid Crystals Science and Technology, Section A. Molecular Crystals and Liquid Crystals》 |2001年第0期|共10页
作者
G.E. ENGEL; S. WILKE; K.D.M. HARRIS;
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正文语种 eng
中图分类晶体学;晶体学;人造石及其他胶凝材料;
关键词
powder diffraction; crystal structure solution; simulated annealing; molecular crystals;

机译：粉末衍射;晶体结构溶液;模拟退火;分子晶体;

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1. A Simulated Annealing Approach for Crystal Structure Solution from Powder Diffraction Data [J] . G.E. ENGEL, S. WILKE, K.D.M. HARRIS Molecular Crystals and Liquid Crystals Science and Technology, Section A. Molecular Crystals and Liquid Crystals . 2001,第0期

机译：基于粉末衍射数据的晶体结构求解的模拟退火方法
2. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm [J] . Kabova Elena A., Cole Jason C., Korb Oliver, Journal of Applied Crystallography . 2017,第5期

机译：通过模拟退火算法的参数调谐改善晶体结构溶液从粉末衍射数据的性能
3. Subtleties in crystal structure solution from powder diffraction data using simulated annealing: Ranitidine hydrochloride. [J] . Huq A, Stephens PW Journal of pharmaceutical sciences. . 2003,第2期

机译：使用模拟退火从粉末衍射数据得出的晶体结构溶液中的细微之处：盐酸雷尼替丁。
4. Solution of Flexible Structures from Powder Diffraction Data Using A Simulated Annealing Technique [C] . European powder diffraction conference . 1998

机译：使用模拟退火技术从粉末衍射数据求解柔性结构
5. Software development for the elucidation of crystal structures from X-ray powder diffraction data. [D] . Padgett, Clifford Wayne. 2002

机译：用于从X射线粉末衍射数据阐明晶体结构的软件开发。
6. A new approach for structure analysis of two-dimensional membrane protein crystals using X-ray powder diffraction data [O] . R A Dilanian, C Darmanin, J N Varghese, 2011

机译：利用X射线粉末衍射数据分析二维膜蛋白晶体的新方法
7. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm [O] . Kabova Elena A., Cole Jason C., Korb Oliver, 2017

机译：通过模拟退火算法的参数调整，从粉末衍射数据中改善晶体结构溶液的性能
8. DIFFRACTION OF X-RAY BY NON-IDEAL MOSAIC CRYSTALS AND THE STRUCTURES OF PLASTICALLY DEFORMED AND ANNEALED CRYSTALS OF ZINC [R] . Douglas W. Bainbridge, Jack Washburn, Earl R. Parker 1957

机译：非理想马赛克晶体X射线的衍射及锌的塑性变形和退火晶体的结构

A Simulated Annealing Approach for Crystal Structure Solution from Powder Diffraction Data

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