Computing stoichiometric molecular composition from crystal structures
نویسندگان
چکیده
منابع مشابه
Computing stoichiometric molecular composition from crystal structures
Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical properties of atoms. Most existing algorithms faithfully reconstruct separate molecules but not ...
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ژورنال
عنوان ژورنال: Journal of Applied Crystallography
سال: 2015
ISSN: 1600-5767
DOI: 10.1107/s1600576714025904