Universität Bielefeld

© Universität Bielefeld

Contact

HD Dr. Dirk Andrae
Universität Bielefeld
Theoretische Chemie
Universitätsstr. 25
33615 Bielefeld
GERMANY

Office: F 4 - 117
Phone: ++49 (0)5 21 / 1 06 - 20 86
Email: dirk.andrae@uni-bielefeld.de

New Address:
Physical and Theoretical Chemistry
Institute for Chemistry and Biochemistry
Free University Berlin
Takustr. 3
14195 Berlin
GERMANY
Tel. +49-30-838-53757
Fax. +49-30-838-54792

Research Topics

  1. Numerical methods for electronic structure calculations for atoms and molecules

  2. Asymptotic behaviour of the exchange energy splitting in homonuclear diatomic molecules (Holstein-Herring method)

  3. Development and critical assessment of density functionals

  4. Methods of relativistic quantum chemistry (one-, two-, and four-component)

  5. Finite nucleus models in quantum chemistry

  6. Pseudopotentials for atoms (effective core potentials, ECP) and molecular fragments (effective group potentials, EGP, or, effective fragment potentials, EFP)

  7. Modelling of small molecules for molecular dynamics simulations of fluids

  8. Quantum chemical studies of and molecular modelling for polyoxometalate ions (funded by the DFG — brief report, 13 October 2006, PDF, 1.4 MB)

  9. Molecular knots and links

  10. History of the development of quantum chemistry


Lectures

  1. Winter Term 2006/2007
    Mathematics I for Chemistry Students (in German)
    Title (PDF, 68 KB); Part 1 (PDF, 390 KB); Appendix (PDF, 125 KB)

  2. Summer Term 2005
    Molecular Knots and Links
    (PDF, 128 KB)

  3. Summer Term 2004
    Foundations and Applications of Quantum Chemistry
    Part 1 (PDF, 5.1 MB); Part 2 (PDF, 1.1 MB); Part 3 (PDF, 544 KB); Part 4 (PDF, 120 KB); Part 5 (PDF, 206 KB); References (PDF)


Invited Lectures

  1. D. Andrae
    Effective Core Potentials - 70 Years of Development (PDF, 773 KB)
    Hellmann Memorial Meeting, Satellite Meeting of the XI ICQC, Bonn, 26 July 2003


Organization of scientific conferences

  1. Theory in Chemistry — Theory for Chemistry
    Scientific Colloquium on the occasion of the 65th birthday of Professor Juergen Hinze, Ph.D., Bielefeld, 28 June 2002
    Organization: D. Andrae (Bielefeld), M. Reiher (Erlangen)

  2. Pseudopotentials and Reactions — 100 Years Hellmann (1903-1938)
    Hellmann Memorial Meeting, Satellite Workshop of the XIth ICQC, Bonn, 25-26 July 2003
    Organization: W.H.E. Schwarz (Siegen), D. Andrae, J. Hinze (Bielefeld)