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Research focus:  

C 3-Prof. f. Anorg. Chemie (Kaupp)
Am Hubland, 97074 Würzburg

Scientific members:


   Scientific assistants:

Research foci (and basic equipment-based research projects):
The striking development of quantum chemical methods allows increasingly complex applications
in essentially all fields of chemistry, biology, and materials research. We apply both existing
methods and methods developed in our own lab (cf. 2nd research priority) to treat various chemical
questions. The topics may be roughly classified into: a) general structural-chemistry and bonding
theoretical questions, b) prediction and interpretation of magnetic resonance parameters, and
c) biological, bioinorganic and organometallic processes.

Examples may be seen in the following representative publications:a) M. Kaupp Angew. Chemie 2001, 113, 3642-3677; Angew. Chemie, Int. Ed. Engl. 2001, 40, 3534-3565 (Review). M.
Kaupp, B. Metz, H. Stoll Angew. Chemie 2000, 112, 4780-4782; Angew. Chemie, Int. Ed. Engl. 2000, 39, 4607-460
9. M. Kaupp Chem. Eur. J. 1999, 5, 3632-3643. M. Kaupp Angewandte Chemie 1999, 111, 3219-3221; Angew. Chemie,
Int. Ed. Engl. 1999, 38, 3034-3037.
b) C. Aubauer, M. Kaupp, T. M. Klapötke, H. Nöth, H. Piotrowski, W. Schnick, J. Senker, M. Suter J. Chem. Soc.
, Dalton Trans. 2001, 1880-1889. M. Kaupp, C. Rovira, M. Parrinello J. Phys. Chem. B 2000, 104, 5200-5208. M.
L. Munzarová, P. Kubácek, M. Kaupp J. Am. Chem. Soc. 2000, 112, 11900-11913. M. Bühl, M. Kaupp, V. G. Malkin,
O. L. Malkina J. Comp. Chem. 1999, 20, 91-105 (review). M. Kaupp, Ch. Aubauer, G. Engelhardt, T. M. Klapötke,
O. L. Malkina J. Chem. Phys. 1999, 110, 3897-3902. M. Kaupp, O. L. Malkina, V. G. Malkin J. Comput. Chem. 1999
, 20, 1304-1313.
c) M. Kaupp Biochemistry 2002, 40, 2895-2900. M. Kaupp, C. Remenyi, J. Vaara, O. L. Malkina, V. G. Malkin J. A
m. Chem. Soc. 2002, 124, 2709-2722.

Rewards and prizes:
2001 Dirac Medal of the World Association of Theoretically
Oriented Chemists (WATOC).