A general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals |
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| Authors: | David S. Coombes C. Richard A.Catlow Ben Slater |
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| Affiliation: | 1. University College London, Department of Chemistry , London, UK d.coombes@ucl.ac.uk;3. University College London, Department of Chemistry , London, UK |
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| Abstract: | We present a generalised procedure for predicting the morphologies and diffraction patterns of molecular crystals. The general purpose program MADFOMSs (Morphologies and Diffraction For Organic Molecular Solids) is described. The success of the approach is illustrated by application to the polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile. |
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| Keywords: | molecular crystal morphology diffraction prediction |
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