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
My primary interest is in applying quantum chemical methods within the field of transition metal inorganic, bioinorganic and materials chemistry, with special focus on the magnetic and spectroscopic properties of metal centres in open-shell systems. The principal target of my research is artificial photosynthesis, with emphasis on water oxidation catalysis. A guiding principle in my work is that quantum chemistry should be used in synergy with experiment, addressing topical problems and providing insight that informs experimental practice.
Specific topics of my current research include theoretical investigations into the electronic structure, bonding, magnetism and spectroscopy of manganese systems, from mononuclear synthetic complexes to bioinorganic clusters found in enzymes. These studies are part of an interdisciplinary research program that aims at a deeper understanding of the Oxygen Evolving Complex in Photosystem II of oxygenic photosynthesis. In parallel, I am working at making the lower part of the periodic table more accessible to computational chemistry by developing a family of all-electron scalar-relativistic basis sets. The SARC basis sets are optimized for DFT calculations with the DKH2 and ZORA Hamiltonians.
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 December 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).
Biological water oxidation
The state of the art regarding 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. We have analyzed their intrinsic properties in detail in our recent J. Am. Chem. Soc. contribution.
In our latest communication in Angewandte Chemie we show that the OEC in the S2 state exists in two energetically similar and interconvertible structural forms that correspond to the two observable EPR signals.
New SARC basis sets for actinides and 6p elements
All-electron scalar relativistic (DKH and ZORA) basis sets for the 5f and 6p elements (Ac–Lr and Tl–Rn) are available. This extends the previously reported basis sets for the lanthanides and third-row transition metals. All SARC basis sets are available for download and incorported in the latest version of ORCA.