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The nanoscale and biomolecular simulation group at the Institute for Nanotechnology helps interpret and design experiments in the areas of nanoscale structure formation and function. We develop and apply methods for multi-scale simulations of nanoscale materials and devices, with particular emphasis on nanoscale electronics (single molecule electronics, organic electronics) and carbon based systems with emphasis on graphene and carbon nanotubes. A key goal of our method is the development of predictive scale-bridging methods for materials design and discover. As multi-scale methods cover a several different space and/or time scales it is important to interlink different formalisms to construct an accurate model, technically implemented in workflows. In the MMM@HPC project ( we have developed a transferable and extendable platform for multiscale materials simulations based in UNICORE workflow engine.

Research Highlights

Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

The viability of a multiscale simulation approach to rationally design organic semiconductors with improved electron mobility is demonstrated. Novel materials with tailored electronic properties are designed for which an improvement of the electron mobility by three orders of magnitude is predicted and experimentally confirmed.

Adv. Mat, DOI: 10.1002/adma.201703505
Influence of meso and nanoscale structure
Influence of meso and nanoscale structure on the properties of highly efficient small molecule solar cells The nanoscale morphology of the bulk heterojunction absorber layer in an organic solar cell (OSC) is of key importance for its efficiency. The morphology of high performance vacuum-processed, small molecule OSCs based on oligothiophene derivatives (DCV5T-Me) blended with C60 on various length scales is studied.
Influence of meso and nanoscale structure