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TU Berlin

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Martin Kaupp



Chair of Research Group at TU Berlin:

Theoretical Chemistry/Quantum Chemistry


Contact Information at TU Berlin:

Technische Universität Berlin
Department of Chemistry

Sekr. C7
Strasse des 17. Juni 115
10623 Berlin

Email: martin.kaupp@tu-berlin.de
Phone: +49 (030) 314 79682
Fax:   +49 (030) 314 21075

Further Information can be found on  https://www.quantenchemie.tu-berlin.de/


Research Focus:
Our group works on a wide range of quantum-chemical simulation methods and their application to questions in fundamental chemistry, catalysis, materials research, and biology. The methodological emphasis is on Kohn-Sham density functional theory, in particular on the development and implementation into efficient computer programs of novel exchange-correlation functionals (e.g. the class of so-called local hybrid functionals). Additionally, we have a long-standing interest in perturbation-theoretical methods for the calculation of spectroscopic parameters, in particular in the framework of relativistic quantum chemistry. Environmental effects on chemical and physical processes are studied by ab initio molecular dynamics simulations and various types of implicit solvent models. The entire machinery of modern quantum chemistry is applied to a wide range of problems, often in collaboration with experimental groups. 

Summarizing, my current research interests include:

  • Density functional theory, exchange-correlation functionals
  • Perturbation theory, spectroscopic parameters
  • Relativistic quantum chemistry
  • ab initio molecular dynamics simulations
  • Solvent models
  • Applications of quantum chemistry simulations to a wide variety of problems
Short CV
since 2010
Full Professor (W3) of Theoretical Chemistry/Quantum Chemistry, TU Berlin
1999 - 2010
Professor (C3) of Theoretical and Inorganic Chemistry at Universität Würzburg
1998 - 1999
Heisenberg-Fellow and Privatdozent at the Universität Stuttgart and Group Leader at the Max-Planck-Institut für Festkörperforschung (MPI-FKF) in Stuttgart
1995 - 1997
Scientific employee and group leader at MPI-FKF
Post-Doc and NSERC Canada Fellow with Prof. Dr. R. Salahub at the Université de Montréal, Canada
1992 - 1993
Post-Doc at MPI-FKF
1989 - 1992
Dr. rer. nat. in Chemistry at Universität Erlangen-Nürnburg
1987 - 1989
Diplom in Chemistry, Universität Stuttgart
1986 - 1987
Studies in Chemistry, University of Cincinnati, USA
1982 - 1985
Vordiplom in Chemistry at Universität Stuttgart
Some Honors and Scholarships
Dirac Medal of World Association of Theoretical and Computational Chemists (WATOC) (2001)
Dozentenstipendium of Fonds der Chemischen Industrie (1998-2002)
Heisenberg-Stipendium of DFG (1998-1999)
Habilitations-Stipendium of DFG (1995)
Heinz-Maier-Leibnitz Award of BMBF (1994)
Selected Activites
Head of Fachgruppe Physikalische und Theoretische Chemie at TU Berlin
Training manager of EU Marie-Curie ITN “pNMR”
Member of German Chemical Society, local section head in Würzburg (2005-2007)
Heyrovski-Ilkovic-Nernst lecture award commision of GdCh (2003-2014)
Carl-Duisberg award commission of GDCh (currently)
Hellmann award commision of AGThC (2007-2015)
Editorial board member ChemPlusChem (currently)
Editorial board member Theor. Chem. Acc. (2007-2008)
Reviewer for grant proposals of DFG, AvH-foundation, NSERC, reviewer for >20 scientific journals (currently)
Organization of various conferences and workshops
Member and principal investigator of UniCat DFG excellence cluster, DFG CRC 1109, and EU Marie-Curie ITN “pNMR”
Five Selected Publications
T. M. Maier, M. Haasler, A. V. Arbuznikov, M. Kaup.
New approaches for the calibration of exchange-energy densities in local hybrid functionals.
Phys. Chem. Chem. Phys., 2016, web publication 05.04.2016, DOI: 10.1039/C6CP00990E.  
T. M. Maier, H. Bahmann, A. V. Arbuznikov, Martin Kaupp.
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.
J. Chem. Phys. 2016, 144, 074106
M. Parthey, M. Kaupp.
Quantum-chemical insights into mixed-valence systems: within and beyond the Robin/Day scheme.
Chem. Soc. Rev. 2014, 43, 5067-5088  
M. Kaupp, M. Bühl, V. G. Malkin.
Calculation of NMR and EPR Parameters. Theory and Applications.
Wiley-VCH, Weinheim 2004 (book)
M. Kaupp, O. L. Malkina, V. G. Malkin, P. Pyykkö.
How Do Spin-Orbit Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin-Spin Coupling by DFT Calculations on some Iodo Compounds.
Chem. Eur. J. 1998, 4, 118-126



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