Organic Molecular Crystals
Organic molecular crystals play very important roles in many industries, including pharmaceuticals, agrochemicals, pigments, dyes, explosives and electronics.
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:
Photochromic Molecular Crystals