Design Methods for QM-Based Property Models

 

The main goal of this project is to combine computational chemical models with structural optimization methods for molecular design. The primary focus is on the application and development of quantum chemical models and in silico design strategies for the discovery and evaluation of chemical systems of relevance in processing lignocellulosic biomass for biofuel production. Currently, our particular emphasis is on cellulose dissolution (1), lubricating properties of biofuels (2) and the fractionation of lignin.

This project is a part of the cluster of excellence Tailor-Made Fuels from Biomass (TMFB) funded by the German Research Foundation (DFG). Thanks to the diversity of the research groups involved in the TMFB cluster our results are continuously validated by experimental measurements through on-going strong collaborations.