Ab-initio modelling photo-excited functional molecules at metal surfaces

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Hybrid organic-inorganic interfaces are key to many modern electronics and energy applications. This project aims at accurately predicting electronic excited states and opto-electronic properties of functional organic molecules adsorbed at metal surfaces from ab-initio electronic structure methods. Using Density Functional Theory methods, the student will study spectroscopic phenomena and excited-state dynamics of functional molecules at metal surfaces and hybrid layered materials.