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.
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.