Ab initio structure determination of the low-temperature phase of succinonitrile from laboratory X-ray powder diffraction data - coping with potential poor powder quality using DFT ab initio methods

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DOIResolve DOI: http://doi.org/10.1154/1.3009635
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TypeArticle
Journal titlePowder Diffraction
Volume23
IssueDecember 4
Pages292299; # of pages: 8
SubjectStructure solution; DFT methods; Simulated annealing; Nonambient diffraction; density functional theory; crystal orientation; organic compounds; phase transformations; simulated annealing; X-ray diffraction
Publication date
PublisherAmerican Institute of Physics
LanguageEnglish
AffiliationNRC Institute for Chemical Process and Environmental Technology (ICPET-ITPCE); National Research Council Canada
Access conditionavailable
unlimited
public
Peer reviewedYes
NRC number49156
NPARC number8934189
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Record identifier35373b0f-e6e6-44b0-9c7e-02be3425f14e
Record created2009-10-02
Record modified2016-05-09
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