Research
When I started to study chemistry long time ago, I was determined to become a biochemist. However, I soon realized that physical chemistry is closer to the 'Why?' compared to the other core chemical subjects which seemed to put a stronger emphasis on the 'How?' - at least in the contemporary textbooks. My graduate studies in physical chemistry concentrated on nuclear chemistry (Mößbauer spectroscopy) and surface science. The current research work focuses on theoretical and computational chemistry, a research field where computer science, physics, biology and chemistry intermingle. By training and interest, I prefer to take a chemical vantage point in my studies. My lifelong fascination with biology manifets itself in the chosen reserach topics which tended to become more and more 'biological' over the years. The long term goal is the combination of computational and green chemistry in my reserach and to contribute so my 2 cents to the conservation of our world.
The figure on the left is taken from our recent publicaltion (Phys. Chem. Chem. Phys. 2014, 16, 26658-26671; DOI: 10.1039/C4CP03965C) on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride (CH3)3SCl → (CH3)2S + CH3Cl in various solvents. It shows the difference in the electron densities of the transition states for the conversion reacion in vacuo and in water. It also nicely summarises my current research interests and the methods I use.
Quantum chemistry provides many valuable tools for the study of reactions. For small molecules, I prefer methods relying density functional theory (DFT), because these methods generally provide a good compromise between chemical accuracy and computational costs. Further, the path of a chemical reaction not only depends on the molecules involved, but also on the environment in which the reaction happens. The chemical environment is included in our calculations either by a polarizable continuum model (PCM) and/or by explicit solvent molecules. The 296 water moelcules in the claculation which provided data for the shown figure were described with an Amber force field and the (CH3)3SCl molecule with an OLYP/6-31G(d,p) DFT model. Molecular dynamics (MD) simulations with spherical boundary conditions were used to study the movement of the indivdual molecules during the reaction. My current work in method development focuses on the application of MD algorithms to study chemical transitions on a routine basis whereas my chemical intrest is directed to solvents other than water and the overall green aspects of the reaction. Please follow one of the three links below for more information about my academic work.
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