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

该项目的重点是在具有合成碳同素异形体的分子系统中电荷输运和光诱导过程的理论研究。特别是，分子-石墨烯纳米结中的电荷输运和光驱动现象以及富碳分子组装中的光诱导电子转移将基于第一性原理电子结构计算和量子动力学方法的结合进行研究。该项目的长期目标是详细了解这些系统中的电子特性和动力学过程。

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.