Quantum Biochemistry
The Pantazis group performs fundamental research in the field of quantum inorganic and bioinorganic chemistry, with emphasis on the advanced theoretical investigation of the electronic structure, magnetism, spectroscopy and reactivity of transition metal systems. A principal research target of the group is the computational study of photosynthesis in all of its aspects, with the aim to contribute fundamental insights towards the development of synthetic catalytic systems for molecular solar fuels.
Research Topics:
Photosynthesis transforms sunlight into chemical energy that powers life on our planet. Our group applies advanced theoretical methods, often developed by us, to model and understand the molecular details of biological photosynthesis from light harvesting to water splitting as the foundation for developing artificial bioinspired systems.
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Transition metals are central in vast fields of chemistry, from metalloenzymes to inorganic catalysis and molecular magnetism. We study their electronic structure, spin states, spectroscopic properties, and magnetic interactions using an equally wide range of computational methods, from multiscale modelling to advanced quantum chemistry.
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Computing highly accurate energetics for chemical systems with unpaired electrons, whether these are transition metal containing molecules or organic compounds, remains an open challenge that we address systematically using cutting-edge theoretical approaches, including methods developed originally at our institute.
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Quantum chemical methods require the use of basis sets to describe the behavior of electrons. Our group has created and is constantly expanding the extremely popular Segmented All-electron Relativistically Contracted (SARC) series of basis sets that are optimized for calculations with scalar relativistic Hamiltonians.
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News
Postdoctoral researcher Dr. Shalini Yadav is fascinated by quantum physics and enzymes
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Shalini Yadav, a postdoctoral researcher at the Max-Planck-Institut für Kohlenforschung, has received the Alexander von Humboldt Fellowship to advance her computational chemistry research on enzymes.
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A collaboration between TU Dortmund and the Pantazis group uncovers a new type of organic compound featuring a neutral, singly-bonded carbon atom
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The symposium highlighted concepts of sustainable chemistry and exceptional scientific talents
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International team of researchers publish their findings with “Science”
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