Research of the Computational And Theoretical Chemistry Group (CATCO)

General Description of CATCO Research

Theoretical Chemistry comprises several disciplines such as Quantum Chemistry, Reaction Dynamics, Molecular Mechanics and Molecular Dynamics, Molecular Modeling, Statistical Mechanics and Quantum Statistics, Synergetics (Nonlinear Thermodynamics), etc. Among these disciplines Quantum Chemistry is by far the strongest field as is documented by hundreds of investigations and research projects carried out every year. Although very often the terms Theoretical Chemistry and Computational Chemistry are synonymously used, both fields are not identical. In general, a discipline of Theoretical Chemistry such as Synergetics is not necessarily considered a part of Computational Chemistry whereas on the other hand fields such as Chemometrics, Neural Networks or Computer-Assisted Synthesis clearly belong to Computational Chemistry rather than Theoretical Chemistry.

Research of the Computational and Theoretical Chemistry Group (CATCO) used to focus on Quantum Chemistry and Reaction Dynamics. However, in the last years Molecular Modeling of larger molecules has become also important. Research at CATCO has moved from the small-molecule world into the large-molecule world concentrating now more on biomolecules, engaging in drug design, and introducing computational nanotechnology.

The primary research goals at the CATCO are:

  1. the development of computational / theoretical methods based on quantum chemistry and mathematical procedures in order to describe the physical properties and the chemical behavior of atoms and molecules;
  2. the development of suitable computer programs based on the quantum chemical methods worked out under a);
  3. the application of the new computer programs worked out under b) to solve pending chemical problems;
  4. the development of heuristic models of molecules and reaction systems based on the calculations carried out under c) to predict the chemistry of larger classes of chemical compounds;
  5. the modeling of biomolecules with special emphasis on the design of new drugs using CADD methods;
  6. the modeling of nanoparticles and nanostructures to understand their properties and to design new nanodevices.

This work has as a common goal to understand the electronic structure of molecules so that reliable predictions of their properties and chemical behavior can be made. These predictions become important in all those cases where chemical experiments are not conclusive, too dangerous, too costly or not possible at all. Hence, one major criterion of the research work at CATCO is the chemical relevance of the results obtained from steps a) to f) for Chemistry, Pharmacy, or Nanotechnology. Therefore, the members of CATCO collaborate and continuously seek new cooperation with experimental groups in all disciplines of Chemistry, Pharmacy, and Nanotechnology.