News

The two most cited papers in the first volumes of the new theoretical chemistry review journal WIREs Comput. Mol. Sci. have been written by Prof. Stefan Grimme (on dispersion corrections in DFT) and Prof. Frank Neese (on the ORCA program system).
Prof. Antonia Stoyanova of the Bulgarian academy of sciences visits the Mulliken Center for 3 months.
Frank Neese, Director of the Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, has been appointed as Honorary Professor of Theoretical Chemistry at the University of Bonn.
Dr. Immanuel Gadaczek will be awarded the "Geheimrat Dr. Edmund ter-Meer-Preis" 2013 of the Universitätsgesellschaft Bonn.
The article "Estimating the Hydrogen Bond Energy" of Katharina Wendler, Jens Thar, Stefan Zahn,and Barbara Kirchner (DOI: 10.1021/jp103470e) is one of the top most read articles in 2012 from The Journal of Physical Chemistry A.
For his outstanding work on ab initio and density functional methods for large molecules Prof. Stefan Grimme will be awarded the WATOC 2013 Schrödinger Medal.
On July, 14th, 2012 Prof. Thomas Bredow has been awarded the Lehrpreis of the University of Bonn.

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