Materials Design, Systems & Devices LLC

In recent years, the complementary application of advanced theoretical methods supporting the process of designing and modifying functional materials for the needs of modern industry has become more and more common. Theoretical research based on various formalisms and computational methods (ab initio and DFT methods, Monte Carlo statistical methods or classical and ab initio Molecular Dynamics) provide a lot of important information about the studied systems and allow to obtain, very often key data, thanks to which it becomes possible not only to explain the specific properties of the systems and the processes taking place in them, but also to consciously and deliberately modify the studied systems in order to change and improve their functional properties, thanks to which it becomes possible to select the appropriate methods of obtaining and modifying the materials and, as a result, obtaining materials with much better performance parameters.

Our company offers services related to broadly understood computer simulations (in silico experiments) and modeling of the structure and properties of various (pure and doped) functional materials.