Numerical methods for electronic structure calculations for atoms and molecules

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

Development and critical assessment of density functionals

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

Finite nucleus models in quantum chemistry

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

Modelling of small molecules for molecular dynamics simulations of fluids

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

Molecular knots and links

History of the development of quantum chemistry

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

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

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)

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

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)

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)