Computational Physical Chemistry

The CPC research group performs computational (in silico) experiments with atomic resolution based on classical and quantum-mechanical (ab-initio) molecular dynamics simulations. We aim to understand the physical fundamentals of solvation and are especially interested in the unique solvent properties of water. We investigate water-mediated non-covalent interactions that determine the functioning of the living cell and the properties of solutions employed in electrochemical setups and aqueous supramolecular chemistry. To push the boundaries of theoretical chemistry towards quantitative property prediction of complex solutions and soft matter, we are developing force fields, new methods, and software.

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