Matthias Lein

Research interests

Theoretical and Computational Chemistry

Research interests

In my research I investigate the electronic structure of chemical compounds through quantum theoretical methods with a special interest in the description of unusual bonding situations, the analysis and prediction of spectroscopical properties and the elucidation of reaction mechanisms.

My research programme is motivated by the desire to gain a detailed fundamental insight into the underlying physical nature of chemistry and the connection of chemical models with physical processes.

I use computational tools which I run on high performance supercomputers to calculate the electronic structure of atoms and molecules. Those are then analysed further and often visualised graphically in images or movies.

There are opportunities for students to be involved in all areas of my research, such as:

  • Coordination and Organometallic Chemistry: Metal ligand interaction, theoretically guided ligand design and the prediction of spectroscopical properties of transition metal compounds.
  • Homogeneous Catalysis: Theoretical investigation of the fundamental steps in a catalytic cycle. Prediction of the influence of structural changes to the catalyst molecule.
  • Chemical Bonding: Analysis and characterization of the detailed electronic structure of interesting or unusual chemical bonds. Correlation of empirical bonding models and actual electronic structure.
  • Spectroscopic properties: Prediction and confirmation of spectroscopic properties. Influence of structural changes on observed spectra.

I am also a member of the Centre for Theoretical Chemistry and Physics at Massey University, Auckland and I collaborate actively with their researchers.

My research also involves collaborations with other research groups at Victoria University and several universities in Germany.