ALGORITHMS TO GENERATE THE STRUCTURES OF MOLECULAR CRYSTALS USING THE METHOD OF DISCRETE MODELING OF PACKINGS
A. V. Maleev, V. G. Rau, I. K. Zhitkov
Keywords: crystal structure prediction, molecular crystals, heteromolecular crystals
Pages: 5-11
Abstract
We propose new algorithms to generate (predict) the structures of molecular crystals, which are based on the method of discrete modeling of molecular packings. We consider the specific features of generation algorithms for homomolecular and some heteromolecular compounds. We also study the possibility to use these algorithms for interpreting X-ray diffraction experiment.
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