Dr. Dimitrios A. Pantazis
Max Planck Institute for Chemical Energy Conversion
Stiftstr. 34-36, 45470 Mülheim an der Ruhr, Germany
email: dimitrios.pantazis [at] cec.mpg.de
telephone: +49 (0) 208 306 3589
Research in the Pantazis group focuses on applying theoretical chemistry methods in the fields of bioinorganic and inorganic chemistry, with special focus on the electronic structure, magnetism, spectroscopy and reactivity of open-shell systems. One of my major research targets is natural and artificial photosynthesis, with emphasis on understanding the principles of water oxidation as a major component of solar fuels research.
Specific projects target the structural and mechanistic aspects of the biological and synthetic (homogeneous and heterogeneous) water splitting catalysts, magnetic and spectroscopic properties of transition metal clusters, mechanisms of enzymatic regulation, and solvation in chemical processes. These projects employ a wide range of computational approaches, from high-level quantum chemical methods to classical large-scale molecular dynamics, and usually involve close collaboration with experimental groups. In parallel, I am working towards making computational studies of heavy-element containing systems accessible by developing all-electron basis sets (the SARC basis sets) for scalar DFT calculations.
I studied Chemistry at the Aristotle University of Thessaloniki, with a two-year honors research program in Applied Quantum Chemistry. I obtained my PhD in Computational Chemistry from the University of York, working with Prof. John McGrady (now in Oxford). Following an EPSRC postdoctoral fellowship in the University of Glasgow, in 2007 I joined the group of Prof. Frank Neese in Bonn. In 2010 I was awarded the Ernst-Haage Prize for bioinorganic chemistry. Since 2011 I am working as a group leader at the MPI for Chemical Energy Conversion (formerly MPI for Bioinorganic Chemistry).
Summer School 2014: Theory and Spectroscopy
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Biological water oxidation
The state of the art in our understanding of the natural water oxidizing catalyst is reviewed in Acc. Chem. Res.
Mn3CaO4 cubanes are structural units of both natural and artificial water-oxidizing systems. Their intrinsic properties are analyzed in detail in this study.
In a step towards deciphering natural water oxidation, we show that the oxygen evolving complex exists in two interconvertible structural forms.