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Theoretical Modeling of Small Clusters of N-heteropolycycles (B07)

Subject Area Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term from 2017 to 2024
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004
 
New, specialized methods are to be developed in order to describe electron-phonon couplings with the necessary accuracy and, at the same time, ensure applicability for molecular clusters. For this purpose, analytical nuclear second derivatives for density-functional theory (DFT) in combination with frozen-density embedding (FDE) will be derived and implemented to introduce the crucial repulsive boundary conditions of the crystal environment. In close collaboration with experimental groups, low-lying Raman modes of e.g. tetraazaperopyrenes (TAPPs) relevant for charge transport will be investigated.
DFG Programme Collaborative Research Centres
 
 

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