Research Topics
The Cologne theoretical chemistry group is mainly interested in
accurate (ab initio or first principles) electronic structure
calculations of atoms, molecules, clusters as well as polymers and solids.
The research projects range from pure method development to applications
of existing methods to interesting topics in inorganic and organic chemistry
as well as polymer and solid state physics.
Current research projects:
- Development of relativistic energy-consistent ab initio pseudopotentials
(known as Stuttgart-Cologne pseudopotentials), effective core-polarization
potentials as well as corresponding optimized valence basis sets. Researchers:
Xiaoyan Cao, Michael Dolg, in collaboration with Hermann
Stoll (University of Stuttgart), Kirk Peterson (Washington State University
and Pacific Northwest National Laboratories), Peter Schwerdtfeger (University
of Auckland). [more]
- Development of a new multi-reference coupled cluster
approach. Researcher: Michael Hanrath. [more]
- Development of a Hartree-Fock-Wigner approach for periodic
systems. Researchers: Rebecca Fondermann, Michael Hanrath, Michael
Dolg, in collaboration with Peter Gill (University of Nottingham). Funding:
DFG SPP1145. [more]
- Quantum chemical investigation of the haptotropic rearrangement
of Cr(CO)3 templates on condensed polyaromatic systems. Researchers:
Sombat Ketrat, Michael Dolg, in collaboration with Karl-Heinz
Dötz (University of Bonn). Funding: DFG SFB 624.
[more]
- Quantum chemical investigation of TiCp2-based
catalysts. Researchers: Joachim Friedrich, Michael Dolg, in collaboration
with Andreas Gansäuer (University of Bonn). [more]
- Quantum chemical investigation of the structure and stability
of various borate containing crystalline solids. Researchers: Jun Yang,
Johannes Weber, Michael Dolg, in collaboration with Ladislav Bohaty (University
of Cologne). Funding: DFG GK 549. [more]
- Quantum chemical investigation of the structure and stability
of P-N containing oligomers and polymers. Researchers: Rebecca Fondermann,
Michael Dolg, in collaboration with Edgar Niecke (University of Bonn). [more]
- Quantum chemical investigation of C-S containing solids.
Researchers: Johannes Weber, Michael Dolg, in collaboration with Johannes
Beck (University of Bonn). Funding: DFG SFB 408. [more]
- Quantum chemical investigation of polycations containing
As, Sb, Bi, Se, Te. Researchers: Mark Burkatzki, Michael Dolg, in
collaboration with Folker Steden (University of Dresden). [more]
- Molecular dynamics and quantum chemical investigation of
partially amorphous material derived from zeolite ZSM-5. Researchers: Atashi
Basu Mukhopadhyay, Michael Dolg, in collaboration with Christina Oligschleger
(Fachhochschule Bonn-Rhein-Sieg). Funding: DFG SFB 408. [more]