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 relativistic DFT calculations.

Selected Research Highlights

Chem. Sci., 2016, 7, 72-84.

Identification of a unique catalytic intermediate in photosynthetic water oxidation explains the near-infrared absorption in the S3 state and reveals the water delivery pathway and binding mechanism in the S2-S3 transition.

Chem. Sci., 2015, 6, 1676-1695.

Evaluation of computational models for all observable catalytic states of the oxygen evolving complex establishes the individual oxidation states of the manganese ions at each step of the cycle.

Science, 2014, 345, 804-808.

A combined experimental and theoretical study probes the electronic configuration of all manganese ions in the S3 state, before the final catalytic step in biological water oxidation.

J. Am. Chem. Soc., 2013, 135, 5726-5739.

Mn3CaO4 cubanes are structural units of both natural and artificial water-oxidizing systems. Their intrinsic properties are here analyzed in detail.

Angew. Chem., Int. Ed., 2012, 51, 9935-9940.

The oxygen evolving complex in the S2 state is shown to exist in two energetically similar and interconvertible structural forms, rationalizing the EPR spectroscopy of this catalytic state.


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.