Charge flipping方法
WebFeb 23, 2007 · Abstract. Despite substantial advances in crystal structure determination methodology for polycrystalline materials, some problems have remained intractable. A case in point is the zeolite catalyst IM-5, whose structure has eluded determination for almost 10 years. Here we present a charge-flipping structure-solution algorithm, extended to ...
Charge flipping方法
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http://cpam.iccas.ac.cn/appendix.action?appid=5194 WebOct 12, 2012 · Charge flipping is an iterative structure solution method based on the alternating modification of an electron density in direct space and structure factors in reciprocal space. It has been successfully …
WebCPM（charge patching method）方法是由汪林望教授等人提出的一种非自洽片段拼接方法，用于电子结构计算，可以进行上万原子体系的模拟。. 该方法从小分子计算中产生原子电荷基序（charge motif）（其电荷密度属于 … WebOct 31, 2012 · The charge-flipping algorithm (CFA) is a member of the diverse family of dual-space iterative phasing algorithms. These algorithms use alternating …
WebCharge flipping is a method for ab initio determination of an approximate scattering density from the set of structure-factor amplitudes • Published by Oszlányi & Sütő (2004), Acta Cryst A • The output is an approximate scattering density of the structure sampled on a … WebJun 28, 2007 · Charge flipping is based on the physical assumption that the unit cell is mostly empty, i.e. large electron density is concentrated in a small fraction of the …
http://superflip.fzu.cz/
WebIn this paper, an extremely simple structure solution method termed charge flipping is presented. It works ab initio on high-resolution X-ray diffraction data in the manner of Fourier recycling. The real-space modification simply changes the sign of charge density below a threshold, while in reciprocal space the moduli Fobs are retained resulting in an Fobs … syphon pronunciationWebThe charge flipping algorithm. This algorithm was proposed by G. Oszlanyi & A. Süto, (Oszlanyi & Süto, Acta Cryst. 2004, 2005). This algorithm does not requires any a priori information other than the diffracted intensities. … syphon phenomenaWebCharge-flipping method The phase problem in crystallography is on its way to being solved by completely ex novo procedures like the charge flipping method. Fast computers … syphs.org.auWebSHELXT. – Integrated space-group and crystal-structure determination. Although crystal structure determination by means of X-ray diffraction has had a huge scientific impact over the last 100 years, it still requires the solution of the crystallographic phase problem. This problem arises because although the intensities of the diffracted X ... syphus1Webtwo developments. First, the charge-flipping structure-solution algorithm introduced by Oszlányi and Sütőin 2004 for single-crystal data (3, 4) has been adapted to accommodate powder diffractiondata(5).Theresultingpowdercharge-flipping (pCF) algorithm implemented in the program Superflip (6) has been shown to work syphon trapWebThe charge-flipping algorithm (CFA) is a member of the diverse family of dual-space iterative phasing algorithms. These algorithms use alternating modifications in direct and … sypolt home solutionsWebThe charge-flipping structure-solution algorithm introduced by Oszlányi and Süto for single crystals in 2004 has been adapted to accommodate powder diffraction data in the computer program Superflip . A flow diagram of the algorithm showing these modifications is given on the right (click on the image to get a higher resolution picture). sypris test