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 indexs 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]