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 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.
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 at the institute as head of EPR Theory, leading various research programs related to all aspects of biological and artificial photosynthesis.
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
The new edition of our summer school is entitled Physical methods in molecular and heterogeneous catalysis.
It will take place in the Science Park of Gelsenkirchen (Germany) from September 18th to September 25th, 2016.
Review on biological water oxidation
Current knowledge on nature's water oxidizing catalyst is summarized in our review chapter "Principles of natural photosynthesis" in the special 2016 issue "Solar energy for fuels" of Topics in Current Chemistry.
Report in Science
Theory and spectroscopy 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.
SARC basis sets
For more information on the group and for vacancies please visit the webpage of the Institute.