The Multiscale Materials Modeling and Virtual Design group at the Institute for Nanotechnology helps to 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.

Backcover of advanced materials
Switching the Proton Conduction in Nanoporous, Crystalline Materials by Light

Proton‐conducting molecules in the pores of metal–organic frameworks change their conductivity upon photoswitching the host framework. In this work, irradiation with light (green) causes trans–cis isomerization of the azobenzene components of the framework, switching the molecular interaction and the conductivity of the triazole guest molecules (center). The sample is mounted on interdigitated gold electrodes, which are used for measuring the conductivity.

Adv. Mat., DOI: 10.1002/adma.201706551
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