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Generation of molecular Bravais structures by the method of discrete modeling of packings

Generation of molecular Bravais structures by the method of discrete modeling of packings Abstract An algorithm for the generation of possible crystal structures consisting of molecules with the known shapes in the symmetry classes with one translationally independent molecule (the so-called molecular Bravais structures) has been proposed within the framework of the method of discrete modeling of packings in molecular structures. The algorithm was used to write a special complex of computer programs. Some examples of testing this complex on molecules with the structures determined earlier by the methods of X-ray diffraction analysis are also considered. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Crystallography Reports Springer Journals

Generation of molecular Bravais structures by the method of discrete modeling of packings

Crystallography Reports , Volume 46 (1): 6 – Jan 1, 2001

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References (13)

Publisher
Springer Journals
Copyright
2001 MAIK "Nauka/Interperiodica"
ISSN
1063-7745
eISSN
1562-689X
DOI
10.1134/1.1343118
Publisher site
See Article on Publisher Site

Abstract

Abstract An algorithm for the generation of possible crystal structures consisting of molecules with the known shapes in the symmetry classes with one translationally independent molecule (the so-called molecular Bravais structures) has been proposed within the framework of the method of discrete modeling of packings in molecular structures. The algorithm was used to write a special complex of computer programs. Some examples of testing this complex on molecules with the structures determined earlier by the methods of X-ray diffraction analysis are also considered.

Journal

Crystallography ReportsSpringer Journals

Published: Jan 1, 2001

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