Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy



  • Quantum Chemistry (method developments and study of molecular systems)
  • Development and application of linear scaling methods: Ab initio methods for large molecules with 1000 and more atoms using Hartree-Fock (HF), Density-Functional Theory (DFT), and Moller-Plesset Perturbation Theory (MP2)
  • Currently largest MP2 calculation: DNA repair system with 2025 atoms and 20 371 basisfunctions
  • Linear-scaling symmetry-adapted perturbation theory for the direct calculation of intermolecular interaction energies
  • Computation of molecular response properties for large systems with 1000 atoms: e.g., NMR chemical shifts, dynamic polarizabilities, hyperpolarizabilities, ...
  • Distance-including integral estimates for transformed and untransformed two-electron integrals (QQR estimates)
  • Combination of linear-scaling methods with MM approaches (QM/MM)

Selected examples for the calculation of energetics, reaction pathways, or molecular properties

  • DNA repair mechanisms
  • RNA catalyzed reactions / reaction pathway
  • Virus - cell receptor interactions
  • Peptides, polyproline helices
  • DNA properties
  • Molecular recognition, e.g., host-guest complexes, molecular tweezers
  • Simulation of NMR spectra
  • Structure determination in the solid state by assignment of MAS-NMR spectra: e.g., hexabenzocoronenes, host-guest complexes
  • Hydrogen-bonded systems
  • Investigation of biochemical systems
  • Interstellar chemistry / astrophysical studies
  • Molecular clusters