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The computational chemistry group uses simulations to study the microscopic structure and dynamics in simple and complex molecular liquids like metastable water and other hydrogen bonded liquids, liquid mixtures, aqueous solutions of surfactants and lipids,  host/guest complexes , membrane systems, thermotropic liquid crystals, but also amorphous solids and adsorption layers on surfaces.

Ab initio quantum chemical computations are used to develop force fields and to study spectroscopic and thermodynamic properties via the Quantum Cluster Equilibrium Model (QCE). The aim of this research is to relate experimental observations on the macroscopic scale with microscopic structural and dynamical aspects and to predict properties of materials using simulations based on atomic and molecular scale interaction forces.

Applied research is pursued with the support of industrial companies like Henkel or Schering . Questions of parallel and distributed computer applications are treated in the "Metacomputing Initiative" funded by the Landesregierung (State Government of) Nordrhein-Westfalen. Further funding comes from the Deutsche Forschungs Gesellschaft DFG (German Research Council) and the Forschungsministerium (Federal Ministry for Research and Technology) .

To perform extensive simulation runs, we have access to several large scale computer facilities: IBM SP2 parallel computers in the computer center of the University of Dortmund and at the German National Research Center for Information Technology (GMD) in St. Augustin, Cray computers at the High Performance Computer Center (HLRZ) in Juelich. Moreover in the computational chemistry group we have a cluster of ten IBM RISC workstations. For our simulations a general purpose program package has been developed, which can also be used with distributed and parallel computers.

There exist various international collaborations, for example on the properties of metastable water (Boston University) , the structure of network forming liquids (Oxford University) , the structure of amorphous and porous materials (RAS, Novosibirsk) and the simulation of thermotropic liquid crystals (Institute for Applied Physics, Minsk).