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Quantum chemistry

The research tradition and the main field of activity of the laboratory lies in quantum chemical ab initio calculations of the chemical and spectroscopic properties of fairly small molecules as well as simulation of chemical systems.

Hydroximatairesinol

The conformational behavior of the hydroxymatairesonol (HMR) and related molecules have been extensively studied using both quantum chemical ab initio methods and classical molecular dynamics simulations.

HMR
Diphenyl 1,4-diol

Heterogeneous catalysis

Enantioselective catalysis is an important technique in many branches of chemical industry ranging from pharmaceuticals to materials. Enantioselectivity is often acheived by using suitable template molecules in a homogeneous environment but heterogeneous catalysis could prove to be economically more interesting. The laboratory studies the enantioselective reaction mechanisms of a few model systems in collaboration with experimental chemists. In particular, the reduction of the 1,2-dione moiety is being studied.

Catalysis

Complexation

The formation of loosely bound complexes is a first step in many chemical and biochemical processes. Many ariations of this phenomenon are studied at this laboratory. The details in phase diagrams of, e.g., the carboxylic acid - amine - water systems or the complexation of biomolecules such as hydroxymatairesinol can be clarified by theoretical calculations. The nucleation of aluminium hydroxide and other systems can be simulated.

Catalysis
Simulation of aluminium hydroxide in water

Spectroscopy

Interpretation of vibrational bands is an important and sometimes cumbersome process inspectroscopy. Modern theoretical calculations canhelp the experimentalists to assign the signals correctly and explain subtle differences that may arise from external forces or from a change of conformation. Similarly, the theoretical insights are invaluable for interpreting electronic or atomic spectra of various kinds.

Catalysis

 

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