The research of the group Molecular Thermodynamics is generally aimed at a systematic development of both simulation algorithms and molecular models for a wide range of applications of molecular simulation studies. We are employing molecular simulation methods for the prediction of thermophysical properties, and for gaining a molecular level insight into systems to allow for an identification of relevant molecular interaction patters. A further research focus of the group is the development of the underlying molecular models (force fields) for simulations studies. For this, we are also applying ab initio simulations.
