Atomic description of properties using computational chemistry

All properties depend on how atoms and molecules interacts. At Cork Comp Chem and Programming we can provide that description.

We use a multiscale approach to explain, understand and predict material mechanical and thermal properties (e.g. bulk modulus, thermal conductivity), elucidate reaction mechanism determining catalytic cycles, explain optical properties (e.g. light emission, light harvesting)

Exploiting evolutionary algorithm techniques, we can predict crystal structures of new materials, identify polymorphs anticipating their properties of interest.