In my group, we develop chemical theories and methods for rationally designing molecules, nano-structures and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is theory-driven experimentation, the application of our theories and models in cooperation with experimental groups.
My scientific activities comprize four main directions of research that are intimately connected and reinforce each other: 1) Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT), 2) Molecular Recognition and Theoretical Biochemistry, 3) Elementary Chemical Reactions [see: Activation Strain model; Pyfrag], and 4) Fragment-oriented Design of Catalysts. For a publication analysis, go to my ResearcherID and click on Citation Metrics. For selected publications, click here, or visit the cover gallery.
NEW TheoCheM Website
All information about our team working on Molecular Theoretical Chemistry can be found on the TheoCheM website.
