Theoretical and Computational Chemistry @ FIT

Research in our group is in the area of electronic structure theory and consists of two interconnected processes:

  1. We teach chemistry to the computer, by designing and implementing new theories into algorithms and computer programs.
  2. We use the computer to teach us back something about unknown chemistry.

Applications are in every area of chemistry and include: studying reaction mechanisms in organic chemistry; designing of new materials for improved energy storage; designing of new drugs for new and improved therapies; understanding the evolution of chemical species in the environment and in the universe, and so on.