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 interests

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.

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Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state
Pantazis et al., Angew. Chem., Int. Ed. 2012, 51, 9935

Using models derived from the latest X-ray structure of photosystem II, it is shown that the oxygen evolving complex in the S2 state exists in two energetically similar and interconvertible forms. This answers a longstanding question in the spectroscopy of the OEC: one form corresponds to the multiline g=2.0 EPR signal and the other to the g≥4.1 signals.

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Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties
Pantazis et al., Phys. Chem. Chem. Phys. 2009, 11, 6788

Assessment of structural models of the OEC belonging to the "fused-twist" Mn4 core topology: electronic structures, intra-cluster magnetic interactions and EPR observables were evaluated with novel DFT-based methods for extraction of hyperfine coupling constants, in an effort to correlate structural features with spectroscopic properties.


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).