Organic Molecular Crystals

We are particularly interested in the theoretical description of the polymorphism of these materials since it affects their overall key properties such as shelf-life, solubility, morphology and stability.

The main feature of molecular crystals is that the crystal packing is governed by inter-molecular interactions, such as long range dispersive forces (vdW) or the hydrogen bonding. 

This makes their DFT characterization more complex than for crystals that belong to a totally ionic, covalent or metallic nature and thus part of our research relies on the implementation and benchmarck of dispersion-corrected DFT schemes recently developed by the scientific community.

Among organic molecular crystals we are investigating:

• Model systems: p-Diiodobenzene & Oxalyl Dihydrazide

• Photochromic Molecular Crystals