Dr. Dimitrios A. Pantazis

Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

email: dimitrios.pantazis [at] kofo.mpg.de
telephone: +49 (0) 208 306 2156

Research in the Pantazis group focuses on applying theoretical chemistry methods in various fields of bioinorganic and inorganic chemistry, with special focus on the electronic structure, magnetism, spectroscopy and reactivity of open-shell systems. A major research area 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 range of computational approaches, from high-level quantum chemical methods to classical large-scale molecular dynamics, and often involve collaboration with experimental groups. Among the methodological developments pursued in the group are new theoretical methods for predicting spectroscopic properties and development of all-electron basis sets (the SARC basis sets) for scalar relativistic calculations.

Selected Research Highlights

Differences in the active site of water oxidation among photosynthetic organisms

J. Am. Chem. Soc., 2017, 139, 14340-14343.

Analysis of differences in the protein sequences of photosystem II among photosynthetic organisms enabled the construction of atomistic models for the higher-plant enzyme, leading to identification of distinct, functionally relevant channel architecture differences in the vicinity of the water oxidizing cluster.

A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

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.

Metal oxidation states in biological water splitting

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.

Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

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.

On the magnetic and spectroscopic properties of high-valent Mn₃CaO₄ cubanes as structural units of natural and artificial water oxidizing catalysts

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.

Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S₂ state

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.

Background

Dr. Dimitrios A. Pantazis studied Chemistry at the Aristotle University of Thessaloniki, with an honors research program in Quantum Chemistry. He obtained his PhD in Computational Chemistry from the University of York with John McGrady (now in Oxford). Following an EPSRC postdoctoral fellowship at the University of Glasgow, in 2007 he joined the group of Frank Neese in Bonn. He was awarded the 2010 Ernst-Haage Prize for Bioinorganic Chemistry. In 2011 he became a group leader at the MPI for Chemical Energy Conversion, establishing a research group devoted to the study of biological water oxidation. In 2015 he accepted a permanent position as head of EPR Theory, leading various research programs related to all aspects of biological and artificial photosynthesis. Since 2018 the group is based at the MPI für Kohlenforschung. He is a founding member of the Quantum Bio-Inorganic Chemistry Society.