Modelling and simulation - interdepartmental unit

Molecular dynamics calculations of the aggregation of peptides near gold nanoparticels.

To supplement the experiments of various experimental working groups, simulations are conducted on a range of length and time scales. Density functional theory is applied at the subatomic scales where post Hartree-Fock methods mostly serve as reference method for small model systems to facilitate “ab initio” studies. Force field-based molecular dynamics simulations are employed at the atomic scale while mesoscopic continuum models are used beyond. Research topics focus on “smart” and functional materials, photochemical processes as well as the structure and dynamics at the solid-liquid interface.



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