Prof. Dr. Martin Kaupp
Research interests
Density functional theory, computation of NMR/EPR parameters, computational bio-inorganic chemistry, quantum chemical applications to inorganic and organometallic systems
Research Fields in UniCat
Research Field D1
Research Field D2
Research Field E2
Research Field D3
Research Field D4
Selection of research projects
- Development of local hybrid density functionals with improved accuracy
- Computation of EPR parameters for the oxygen-evolving complex of photosystem II
- Development and first applications of DFT methods to compute NMR shifts for paramagnetic systems
- Development of a reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds
UniCat publications
| 663 Structure of the Oxygen-Rich Cluster Cation Al2O7+ and its Reactivity toward Methane and Water H. Schwarz, Z. C. Wang, T. Weiske, R. Kretschmer, M. Schlangen, M. Kaupp Journal of the American Chemical Society 2011, 133, 16930 - 16937, 10.1021/ja206258x |
