ALGORITHMS TO GENERATE THE STRUCTURES OF MOLECULAR CRYSTALS USING THE METHOD OF DISCRETE MODELING OF PACKINGS

摘要

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.