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.
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.
New SARC for lanthanides
An updated version of our highly successful scalar relativistic basis sets for lanthanides is now published in JCTC. They improve on spectroscopic properties and are suitable for multireference wave function methods.
Summer School 2016
"Physical methods in molecular and heterogeneous catalysis" will take place in the Science Park of Gelsenkirchen (Germany) from September 18th to September 25th, 2016.
New paper in Science
Spectroscopy and theory uncover the electronic structure of individual Mn ions in biological water oxidation at the state that prepares the enzyme for the final O-O bond formation. See here for the report and here for a perspective.
Reviews on biological water oxidation
The current knowledge on nature's water oxidizing catalyst in photosynthesis and accounts of our own contributions to the subject can be found in some recent chapters and reviews.
SARC basis sets
For more information on the group and for vacancies please visit the webpage of the Institute.