Charge Flipping at Work: A Case of Pseudosymmetry.

The article presents information on an application of the new ab initio charge flipping algorithm (CF) for structural chemists. The method can be used for the treatment of translational pseudometry. The CF algorithm worked on experimental data of both periodic and aperiodic crystals. The first ab in...

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Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 128; no. 26; pp. 8392 - 8394
Autores principales:	Oszlányi, Gábor, Sütö, András, Czugler, Mátyás, Párkányi, Lászió
Formato:	Artículo
Publicado:	American Chemical Society 7/5/2006
Materias:	Algorithms Chemical research Chemists Optics Atoms Crystals Optical diffraction
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	The article presents information on an application of the new ab initio charge flipping algorithm (CF) for structural chemists. The method can be used for the treatment of translational pseudometry. The CF algorithm worked on experimental data of both periodic and aperiodic crystals. The first ab initio, dual space method emerged from optics where the Gerchberg-Saxton-Fienup algorithm (GSF) is the standard phase retrieval tool for nonperiodic objects. It outlines several advantages of using the CF algorithm. No information on atom types, chemical composition, or the space group symmetry is required.