N-Heteropolyzyklen als Funktionsmaterialien

B01 - Theoretical Description and Prediction of Molecular Properties of N-Heteropolycycles as well as of Transport Parameters of the Bulk Material

Subject Area Theoretical and Computational Chemistry
Prof. Dreuw – IWR & PCI, Uni HD

Project Description

The aim of this project is the development of methodologies for the theoretical description of N-heteropolycycles and their molecular properties. The algebraic diagrammatic construction scheme (ADC), a high-level ab initio method which is developed in our group, allows for the accurate calculation of excited states, ionization potentials and electron affinities beyond the single-particle picture of molecular orbitals only. In addtion, through the combination with environment models, such as QM/MM and/or frozen-density embedding techniques, accurate predictions of molecular properties in organic materials will be feasible. Using these novel tools, experimental groups of the center are supported in the interpretation of molecular spectra and the design of new N-heteropolycycles with tailored molecular properties. The vision is to help to derive structure-function relationships for organic materials based on N-heteropolycycles.