为无序晶体结构所带来的计算挑战提供可靠的解决方案。

IF 2.9 2区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

IUCrJ Pub Date : 2024-05-01 DOI:10.1107/S2052252524001684

Peter R. Spackman

引用次数: 0

摘要

晶体结构表现出的无序性仍然是许多计算方法的障碍。Dittrich 等人[(2024). IUCrJ, 11, 347-358]展示了一种统一的方法，解决了固溶体、近对称性等问题。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A solid solution to computational challenges presented by crystal structures exhibiting disorder

Crystal structues exhibiting disorder still present a barrier for many computational methods. Dittrich et al. [(2024). IUCrJ, 11, 347–358] showcase a unified approach, tackling solid solutions, near symmetry and more.

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来源期刊

IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.50

自引率

5.10%

发文量

审稿时长

10 weeks

期刊介绍： IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.