Research interests

  • development and applications of quantum chemical methods to calculate NMR and EPR parameters
  • density functional theory
  • relativistic effects
  • bioradicals
  • various aspects of computational bioinorganic, inorganic, organic, and organometallic chemistry

Research Units in UniSysCat

Awards (selection)

2001 Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC)
1998 Lecturer Scholarship of the Fonds der Chemischen Industrie (FCI)
1998 Heisenberg Fellowship of German Research Foundation (DFG)
1994 Habilitation Fellowship of German Research Foundation (DFG)
1994 Heinz-Maier-Leibnitz Prize of Federal Ministry of Research and Education (BMBF)

Prof. Dr. Martin Kaupp
TU Berlin
Institute of Chemistry, Office C 7
Straße des 17. Juni 115
10623 Berlin
+49 (0)30 314-79682
+49 (0)30 314-21075

Publications (selection)

A. H. Greif, P. Hrobárik, M. Kaupp, Insights into trans-Ligand and spin-orbit effects on electronic structure and ligand NMR shifts in transition-metal complexes, Chemistry – A European Journal 2017, 23, 9790–9803.

R. Grotjahn, T. M. Maier, J. Michl, M. Kaupp, Development of a TDDFT-based protocol with local hybrid functionals for the screening of potential singlet fission chromophores, Journal of Chemical Theory and Computation 2017, 13, 4984–4996.

M. Kaupp, D. Danovich, S. Shaik, Chemistry is about energy and its changes: a critique of bond-length/bond-strength correlations, Coordination Chemical Reviews 2017, 344, 355–362.

L. Benda, J. Mareš, E. Ravera, G. Parigi, C. Luchinat, M. Kaupp, J. Vaara, Pseudocontact NMR shifts over a paramagnetic metalloprotein (CoMMP-12) from first principles, Angewandte Chemie International Edition 2016, 55, 14713–14717.

S. Ghassemi Tabrizi, V. Pelmentschikov, L. Noodleman, M. Kaupp, The Mössbauer-parameters of the proximal cluster of membrane-bound hydrogenases revisited. A density-functional theory study, Journal of Chemical Theory and Computation 2016, 12, 174–187.

J. B. G. Gluyas, S. Gückel, M. Kaupp, P. J. Low, Rational control of conformational distributions and mixed-valence characteristics in diruthenium complexes, Chemistry – A European Journal 2016, 22, 16138–16146.

M. Parthey, M. Kaupp, Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme, Chemical Society Reviews 2014, 43, 5067–5088.

T. T. Metsänen, P. Hrobárik, H. F. T. Klare, M. Kaupp, M. Oestreich, Insight into the mechanism of carbonyl hydrosilylation catalyzed by Brookhart’s cationic iridium(III) pincer complex, Journal of the American Chemical Society 2014, 136, 6912–6915.

J. Schraut, M. Kaupp, On ammonia binding to the oxygen-evolving complex of photosystem II. A quantum-chemical study, Chemistry – A European Journal 2014, 20, 7300–7308.

S. Frielingsdorf, J. Fritsch, A. Schmidt, M. Hammer, J. Löwenstein, E. Siebert, V. Pelmenschikov, Y. Rippers, F. Lendzian, I. Zebger, C. Teutloff, M. Kaupp, R. Bittl, P. Hildebrandt, B. Friedrich, O. Lenz, P. Scheerer, Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase, Nature Chemical Biology 2014, 10, 378–385.

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