Počet záznamů: 1
Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination
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SYSNO ASEP 0356154 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination Tvůrce(i) Fleischer, F. (CH)
Weber, T. (CH)
Deloudi, S. (CH)
Palatinus, Lukáš (FZU-D) RID, ORCID
Steurer, W. (CH)Celkový počet autorů 5 Zdroj.dok. Journal of Applied Crystallography. - : Wiley - ISSN 0021-8898
Roč. 43, - (2010), s. 89-100Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova phase retrieval ; charge flipping ; low-density elimination Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000273764900015 DOI 10.1107/S0021889809050535 Anotace Comprehensive tests on the density-modification methods charge flipping and low-density elimination for solving crystal structures are performed on simulated diffraction data of periodic structures and quasicrystals. A novel model-independent figure of merit, which characterizes the reliability of the retrieved phase of each reflection, is introduced and tested. The results of the performance tests show that the quality of the phase retrieval highly depends on the presence or absence of an inversion center and on the algorithm used for solving the structure. Charge flipping has a higher success rate for solving structures, while low-density elimination leads to a higher accuracy in phase retrieval. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2011
Počet záznamů: 1