Research Interest of Department of Computational Chemistry

Our research is mostly devoted to the development of theories for the description of various physicochemical phenomena observed in chemistry and biology. This currently includes the following topics:

  • Redox and acidobasic contributions to asynchronicity in proton-coupled electron transfer reactions and its contribution to H-atom abstraction selectivity in enzymes and biomimetics
  • Radical catalysis/mobility in enzymatic and biomimetic transition-metal active sites
  • Reaction mechanisms of redox-active metaloenzymes (SAM-radical enzymes, mononuclear and binuclear non-heme iron enzymes, iron porphyrin carbene enzymes) and electronic structure contributions to selectivity
  • Computational electrochemistry
  • Theoretical bioinorganic spectroscopy
  • Computational biophysics
  • Human Tear Film - physiological and pharmaceutical contexts (theory + experiments)
  • Human Pulmonary Surfactant under oxidative stress (theory + experiments)
  • Interactions of candidate drug molecules with lipid membranes (theory)
  • Surface of novel implant materials at the nanoscale (theory)
  • Behavior of enzymes in organic solvents
  • Dynamical aspects in enzyme catalysis
  • Molecular modelling of atmospheric and astrochemical processes

For all of the listed topics, we employ an arsenal of computational methods and strongly couple them with available experimental data.

Department of Computational Chemistry