TU Berlin

Theoretical Chemistry – Quantum ChemistryTheoretical Chemistry – Quantum Chemistry

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Group of Prof. Dr. Martin Kaupp

spin density of a transition metal complex - plot
spin density of a transition metal complex with τW/τ - plot
Lupe

Since the move of Prof. Dr. Martin Kaupp from Würzburg to Berlin in 2010, quantum chemistry is again centrally represented at Institut für Chemie at Technische Universität Berlin.

The group works on a wide spectrum of projects from the development of methods and algorithms of modern density functional theory to applications that range from bioinorganic, inorganic and organometallic chemistry to organic materials and bioradicals. The computation of spectroscopic parameters of NMR and EPR as well as the consideration of relativistic effects (e.g. of spin-orbit coupling) play important roles. This allows numerous applications across the entire periodic table, e.g. also in catalysis within the framework of the unicat excellence cluster. Beyond accurate and efficient calculations, qualitative interpretations of the observations and the development of novel models are generally at the center of interest.

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