HUMBOLDT-UNIVERSITÄT ZU BERLIN

Theoretical Chemistry

Group Prof. Dr. Vlasta Bonačić-Koutecký

Research

Major research areas

Research in the theoretical chemistry group covers the field of chemical physics including ab initio quantum chemistry and molecular dynamics in the context of electronic structure and functional properties of nanoclusters as well as the theoretical bioorganic photochemistry. The choice of the scientific problems and the interest in developing theoretical methods is strongly oriented towards extracting chemical and physical properties of the studied systems, providing the interpretation and basic understanding of the experimental results as well as proposing new experiments. The central topics are:

  1. Chemical reaction control or laser selective chemistry of nanoclusters with tailored light fields (ultrashort laser pulse shaping);

  2. Optical properties and optimal control of hybrid metal-biomolecule systems;

  3. Photophysical and photochemical size selective properties of metallic clusters and their potential for optical storage elements and for emitters in optical devices;

  4. Structure-reactivity relationships of metal oxide clusters as foundations for the development and design of nanoscale catalytic materials;

  5. Influence of metal ions on conformational changes in proteins.

last update 21.12.2005