Quantum chemistry for molecular vibrational and electronic transitions at organic interfaces (B08)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2015 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 223848855

In this project, vibronic transitions of organic systems at internal interfaces shall be studied with the methods of quantum chemistry. The primary focus is, for organic compounds containing pi-electron systems, on (i) the structure of different electronic and charge states, which is calculated with ab initio methods, and (ii) the interface-specific dynamics of single and multiple excitations, which is described with effective Hamiltonians that take vibrational-electronic couplings into account.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1083: Structure and Dynamics of Internal Interfaces
• Applicant Institution: Philipps-Universität Marburg
• Project Head: Professor Dr. Robert Berger