page_title: Bernd Michael Rode
section_title: Theoretical chemistry
hierarchical_section_title: Bernd Michael Rode / Research activities / Theoretical chemistry
caption_attribution_description: English: Example of a hybrid QM/MM simulation of aqueous Sn(II)
context_page_description: Bernd Michael Rode is an Austrian Professor of Chemistry at the University of Innsbruck and founder of the Austrian-South-East-Asian Academic University Network. Prof. Rode has been retired in 2011 but he is still actively involved in teaching and research as well as in the thesis supervision.
context_section_description: Although Prof. Rode's initial research activities were in field of inorganic chemistry, he soon extended his expertise into the rapidly developing field of theoretical and computational chemistry. Whereas in the beginning most studies focused on quantum chemical computations of a broad range of chemical systems, later application focused on the application of chemical simulation techniques such as Monte Carlo and molecular dynamics, mostly in the context of solution chemistry.
  A particular notable contribution of Prof. Rode's research is the development and application of hybrid quantum mechanical/molecular mechanical simulation techniques, focusing on a broad range of problems in solution chemistry. In 2004 an improved technique known as quantum mechanical charge field molecular dynamics explicitly aimed at the treatment of solvated systems has been developed in Prof. Rode's research group. During the last years the application of this technique enabled accurate simulations of ionic compounds and organic species as well as coordination complexes in aqueous solution. His most recent research is focussed on the lanthanoid ions in aqueous solution.
caption: Example of a hybrid quantum mechanical/molecular mechanical simulation of aqueous Sn(II) performed by Rode et al.[9] Oxygen atoms of first shell molecules are shown in red. The influence of the lone electron pair of Sn(II) on the hydration structure is clearly visible.
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