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.

Angewandte cover


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.

PCCP cover


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 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).