Theoretical Chemistry

The central field of research in the Thiel group (1999 - 2018) were Theoretical and Computational Chemistry, in particular Quantum Chemistry. The group focused on theoretical developments that extend the scope of computational methodology, especially for large molecules. The group applied theoretical methods to study specific chemical problems, mostly in close cooperation with experimental partners. The activities of the group covered a broad methodological spectrum:

     > ab initio methods
     > density functional theory
     > semiempirical methods
     > combined quantum mechanical/molecular mechanical methods

Applications from these areas addressed the rovibrational spectra of small molecules, catalytic reactions of transition metal compounds, excited-state dynamics, and enzymatic reactions. They thus ranged from accurate calculations on small molecules to the approximate modeling of very complex systems with thousands of atoms.

The pioneering contributions of the Thiel group have, in multiple way, enriched not only theoretical chemistry. The methods developed by the Thiel group continue to be intensely used world-wide for the solution of chemical research problems. The MNDO program developed by the Thiel group can be obtain in an „open source“ version. Interested parties please contact Dr. Axel Koslowski.

Research Topics:

Ab Initio Methods

Computing of vibration-rotation spectra of small molecules with high accuracy using correlated ab initio methods with large basis sets. In the past research in this area, coupled cluster CCSD(T) calculations were combined with ... [more]

Density Functional Theory (DFT)

Using of density functional methods in studies of transition metal compounds to understand and predict their properties, with special emphasis on their electronic structure and catalytic reactivity. Much of the work on homogeneous catalysis involved .... [more]

Combined Quantum Mechanical/Molecular Mechanical Methods (QM/MM)

This research focused on hybrid approaches for large systems where the active center was treated by an appropriate quantum mechanical method, and the environment by a classical force field. It involved considerable method and code development. The QM/MM approach... [more]

Semiempirical Methods

This long-term project aimed at the development of improved semiempirical quantum-chemical methods that could be employed to study ever larger molecules with useful accuracy. This included the development of more efficient algorithms and computer programs. Applications were usually motivated by requests from experimental partners or by topical chemical problems, but they also served to explore the limits of new methods and codes. [more]