SARAh - web representational analysis.

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2025-02-01 Epub Date: 2025-01-23 DOI:10.1107/S2052520624010977

Andrew S Wills

引用次数: 0

Abstract

The online software server SARAh-webRepresentational Analysis is introduced. It replaces the previous Windows-versions of SARAh-Representational analysis and SARAh-Refine, and related theory. The new suite of web apps carries out a range representational analysis calculations, including those based on the works of Kovalev, Bertaut, Izyumov, Bradley, Cracknell, Birman and Landau, for magnetic structures and electronic properties within frameworks based on the crystallographic space groups and point groups. Irreducible representations are sourced from the works of Kovalev, tabulated and computations are carried out on a server using Mathematica.

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

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.