In the past century, scientists have successfully synthesized many new materials and studied their properties, but the purely experimental approach is no longer the only route to discover new compounds. There are several alternatives, which nowadays, one could say sometimes even give priority to the theory compared to the experiment, especially in the field of molecular chemistry: First, the theoretical prediction of new compounds and new (meta)stable modifications of already existing molecules and solids, followed by their experimental synthesis, and second, the purely theoretical prediction of new compounds and new (meta)stable modifications of unknown compounds where there is no comparison to an experimental result is possible or where an experiment is not feasible at all. One might even say that we have come to the point where it is increasingly necessary for the presentation and discussion of experiments obtained in the field of the material sciences research, to verify or combine the experiment with theoretical calculations.
Our research group deals with rather interdisciplinary questions that touch upon the fields of theoretical chemistry (structural-, inorganic-, quantum-), theoretical physics (condensed matter, statistical mechanics), physical-chemistry (equilibrium thermodynamics, phase transitions) crystallography (structure identification, symmetry relations), applied mathematics (mathematical modeling, optimization and efficient algorithms), computer programming (programming languages, applications, visualizations) and off course computational materials science.
More information you can find in the Research section.