The development of novel materials is an enabling factor for the advancement of technology. To accelerate the conception, fabrication, and deployment of materials with specific functionalities, we pursue a simulation-based predictive design approach, i.e., we devise the methodology, computational framework, and workflow, and apply these tools to develop new materials for energy applications. Our research repertoire includes first-principles quantum mechanical calculations for the prediction of the electronic structure and charge carrier mobility in organic molecules, reactive molecular dynamics simulations to study the self-assembly behavior of these molecules, and hybrid Monte Carlo/molecular dynamics techniques to investigate structural developments and processes that occur on long time scales. To validate simulation-based predictions we also carry out experimental measurements of structural dynamics and molecular transport phenomena using dielectric impedance spectroscopy and inelastic light scattering. For the latter we established a unique resource for concurrent Raman and Brillouin light scattering measurements, allowing us to simultaneously monitor the chemistry and visco-elastic properties of reacting systems at the nano-scale and in situ, without mechanical contact. Finally, we fabricate nano-porous hybrid organic-inorganic materials, including aerogels, using sol-gel synthesis techniques. Current projects include:

• Design of organic molecular systems with specific electronic properties, long-range order, and high charge carrier mobility for photovoltaic, sensor, and light emission application
• Development of solid state electrolytes for lithium battery applications
• Fabrication of light-weight high-strength composite materials
• Investigation of interfacial structures and phenomena pertaining to electronic and thermal transport processes, rheology, mechanical strength, toughness, and adhesion.