A General Purpose Package (MADFOMS) for Predicting the Morphologies and Powder X-Ray Diffraction Patterns of Molecular Crystals

David Stuart Coombes (1) , Richard Catlow (2) , Ben Slater (2)

1 Chemistry
2 Chemistry

We present a generalised procedure for predicting the morphologies and diffraction patterns of molecular crystals. The general purpose program MADFOMS (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.

Mots clés: Physical Sciences

David Stuart Coombes, Richard Catlow, Ben Slater. A General Purpose Package (MADFOMS) for Predicting the Morphologies and Powder X-Ray Diffraction Patterns of Molecular Crystals. Molecular Simulation, 2008, 34 (09), pp.873-877. ⟨10.1080/08927020802235730⟩. ⟨hal-00515046⟩