Theory and Simulation of Charge Transport and Light-Induced Processes in Carbon-Based Molecular Systems (C04)

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The focus of the project is the theoretical investigation of charge transport and light-induced processes in molecular systems with synthetic carbon allotropes. In particular, charge transport and light-driven phenomena in molecule-graphene nanojunctions as well as photoinduced electron transfer in carbon-rich molecular assemblies will be studied based on a combination of firstprinciples electronic structure calculations and quantum dynamical methods. The long-term goal of this project is to obtain a detailed understanding of electronic properties and dynamical processes in these systems.