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.
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.
A collaboration with the Roemelt group at the University of Bochum resulted in a pioneering study published in JCTC that explores the applicability of the density matrix renormalization group (DMRG) approaches (DMRG-CASSCF and DMRG-NEVPT2) to the study of exchange-coupled systems
New Review in Green Chemistry
Researchers have been trying for decades to create stuctural mimics of nature's oxygen-evolving complex. We summarize the history and current status of these efforts in an open access Review in Green Chemistry.
Our study in Chem. Sci. shows how methanol accesses the active site of water oxidation in Photosystem II. It also sheds light on the architecture and the regulatory mechanisms of the enzyme, revealing the pathway for water substrate delivery to the oxygen-evolving complex.
SARC2 for lanthanides
An updated version of our highly successful all-electron scalar relativistic basis sets for lanthanides is published in JCTC. The second-generation basis sets improve specifically on spectroscopic properties and are suitable for correlated multireference methods.
Reviews on biological water oxidation
Current knowledge on nature's water oxidizing catalyst is summarized in our chapter "Principles of natural photosynthesis" in the special issue "Solar energy for fuels" of Topics in Current Chemistry. Some more specific aspects are covered here and here.
Report in Science
For more information on the group and for vacancies please visit the webpage of the Institute.