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
