✦ LIBER ✦

Crystal structure determination from powder diffraction data by the application of a genetic algorithm

✍ Scribed by Shankland, K.; David, W. I. F.; Csoka, T.

Book ID: 111915711
Publisher: Oldenbourg Wissenschaftsverlag
Year: 1997
Tongue: English
Weight: 426 KB
Volume: 212
Category: Article
ISSN: 2194-4946
DOI: 10.1524/zkri.1997.212.8.550

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A genetic algorithm (GA) based method for solving crystal structures directly from powder diffraction data has been developed. The method is based around fitting the diffraction data generated from trial structures against the measured diffraction data and has the ability to handle flexible molecules and multiple fragments. It is computationally highly efficient and takes full advantage of the implicit parallelism of the GA. The method is illustrated with the solutions of three crystal structures of varying complexity.

📜 SIMILAR VOLUMES

Crystal structure determination of CoGeT

Crystal structure determination of CoGeTe from powder diffraction data

✍ F. Laufek; J. Navrátil; J. Plášil; T. Plecháček 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 434 KB

ChemInform Abstract: Crystal Structure D

ChemInform Abstract: Crystal Structure Determination of CoGeTe from Powder Diffraction Data.

✍ F. Laufek; J. Navratil; J. Plasil; T. Plechacek 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 18 KB 👁 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

Crystal structure determination of AlVMo

Crystal structure determination of AlVMoO7 from X-ray powder diffraction data

✍ K. Knorr; P. Jakubus; G. Dabrowska; M. Kurzawa 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 547 KB

The structure of AlVMoOr was solved by direct methods from high resolution X-ray powder diffraction data and refined by the Rietveld method. The lattice constants are a=5.3763(3)& b=8.1644(3)A and c=12.7312A. S pace group Pmcn followed from the systematic extinctions and was confirmed by the success

Crystal structure determination from low

Crystal structure determination from low-resolution X-ray powder diffraction data

✍ Wilson, C. C. ;Wadsworth, J. W. 📂 Article 📅 1990 🏛 International Union of Crystallography 🌐 English ⚖ 535 KB

Fundamentals and applications of genetic

Fundamentals and applications of genetic algorithms for structure solution from powder X-ray diffraction data

✍ Kenneth D.M. Harris 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 380 KB

Development of a multipopulation paralle

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

✍ Scott Habershon; Kenneth D. M. Harris; Roy L. Johnston 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 186 KB

## Abstract Previously, the genetic algorithm (GA) approach for direct‐space crystal structure solution from powder diffraction data has been applied successfully in the structure determination of a range of organic molecular materials. In this article, we present a further development of our appro