晶体学中的电荷翻转算法。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2013-02-01 Epub Date: 2013-01-19 DOI:10.1107/S0108768112051361

Lukáš Palatinus

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引用次数: 108

摘要

电荷翻转算法(CFA)是双空间迭代相位算法的一种。这些算法在正互易空间中使用交替修改来寻找相位问题的解。本文回顾了当前最先进的CFA，并将其置于与晶体学相关的双空间算法的背景下。CFA已经在许多晶体学问题中得到了应用。描述了在各个领域的主要应用，其中包括常规结构解，粉末衍射数据的复杂结构解，非相应调制晶体和准晶体解，大分子晶体学和单粒子成像。

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The charge-flipping algorithm in crystallography.

The 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 reciprocal space to find a solution to the phase problem. The current state-of-the-art CFA is reviewed and it is put in the context of related dual-space algorithms with relevance for crystallography. The CFA has found applications in many crystallographic problems. The principal applications in various fields are described with sections devoted to routine structure solution, the solution of complex structures from powder diffraction data, the solution of incommensurately modulated crystals and quasicrystals, macromolecular crystallography and single-particle imaging.

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.