The Mulliken center presently consists of three subgroups (Grimme, Kirchner, Bredow) conducting basic research in quantum chemistry. Prof. Neese, MPI director of the Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, is associated as honorary professor to the Mulliken center. Prof. Peyerimhoff as the former chair of theoretical chemistry is still active as professor emeritus. Consequently, there is a rather wide variety of research topics and methods that are partly pursued in close collaboration with experimental or other theoretical groups. The main activities are:

  • Ab initio quantum chemistry (theory, implementation and application).
  • Density functional theory (functional development, implementation, applications).
  • Dispersion corrections (DFT-D3) and non-covalent interactions (development and application)
  • Theoretical optical spectroscopy (absorption, CD, vibrational structure; method development and applications).
  • Theoretical thermochemistry (development of benchmark sets).
  • Reaction mechanisms in organic and organometallic chemistry (applications).
  • Quantum cluster equilibrium model (QCE).
  • Ab initio and traditional molecular dynamics simultions.
  • Solvents and solvent effects.
  • Development of tool for analyzing and visualizing trajectories (TRAVIS).
  • Theoretical solid state chemistry (theory, implementation and application; cyclic cluster model, CCM).
  • Semi-empirical quantum chemistry (MSINDO; theory, implementation and application).
  • Transition metal chemistry and spectroscopy
  • Wavefunction based correlation theories with emphasis on local correlation approaches
  • Theoretical optical and magnetic spectroscopy

Several computer programs are actively being developed by the Bonn groups. Among those are the DFTD3 dispersion correction code and the semi-empirical program MSINDO. Program developments are also conducted for the large-scale general purpose electronic structure package ORCA of F. Neese (MPI Mühlheim).

The theoretical chemistry group is currently involved in the following research programs:

Impressum Last modified 15.02.2017 W. Reckien