Design and development of materials

Computational material design has rapidly grown due to the increase in computing power and lower cost to carry out calculations.

A molecular structure of transient species

Our team applies multi-scale computations for a priori design of materials and to interpret experimental spectroscopy, spectrometry and kinetic measurements. This provides a powerful combinatorial tool, which leads to identifying novel materials and their properties without having to run hundreds of laboratory experiments. These calculations provide quantitative insights into the molecular structure of transient species and the kinetics of fast reactions. The information can be directly plugged into a process model, which in general is semi-empirical, to optimize chemical processes in lab and production plants.