Laboratory of computational thermodynamics

Our research is threaded with modeling the relationships between the behavior of individual molecules and the properties of materials. In molecules, we are interested in the distribution of electron density, the energies with which they move, and how strongly they feel the presence of surrounding molecules. We try to calculate these aspects from first principles using quantum chemistry methods. Based on these calculations, we then model measurable macroscopic properties of materials such as density or melting point (for pharmaceuticals), charge carrier mobility (for semiconductors), or volatility (for ionic liquids). A frequent task is to use our calculations to find substances with optimal properties for specific applications from an immense number of molecules—such as potential for the formation of mixed crystals, solvents ensuring the highest solubility, crystal structures with the highest conductivity, or solvents stabilizing the free surface of nanoparticles.

We aim to develop more accurate and computationally less demanding methods for describing the structure of molecular materials, their interactions, and their resulting macroscopic properties. In our models, we strive to minimize the amount of empirical input information so that we can truly predict the properties of new materials. At the same time, we need to achieve a high accuracy in describing individual interactions at the molecular level to obtain a good prediction of material properties. Additionally, we want to expand the applicability of our models towards more complex systems, from small molecules to large ones and from crystals to liquids.

We can divide our research activities into three categories:

- Molecular crystals like Lego building blocks

- In silico screening of material properties as the world championship of molecules

- Metal-organic frameworks as three-dimensional webs