C3: Watching a Catalyst Function

Artificial photosynthesis using solar energy to drive technical processes like the generation of renewable energy or the synthesis of chemical products is key to overcome the climate crisis. The transregional collaborative research center Catalight joins forces from the universities of Ulm, Jena and Vienna in order to investigate artificial compounds used photosynthesis and embedded in nano- structured soft matter environments. The subproject C3 Watching a Catalyst Function: Integration of Photocatalytic Components in Complex Environments, carried out at the University of Vienna, will investigate the interaction of catalytic active compounds with light, focusing on a realistic modelling of the catalytically active substances embedded in nanostructured soft matter materials. A concise theoretical description of such systems requires, on the one hand side, a detailed treatment of the photoactive centers based on the laws of quantum mechanics, on the other hand the does the size of the systems ask for an approximate description just on order to keep computational demand on an affordable scale. In order to accomplish this task, the program package SHARC, developed at the University of Vienna, will get extended to be able to simulate multi-scale systems of different complexity and different sizes.