Forschungsschwerpunkte Jürgen Gauß

Theoretische Chemie, Quantenchemie

  • Quantum chemistry, electron correlation, many-body theory, coupled cluster theory
  • Molecular properties, analytic derivative techniques, NMR chemical shifts, magnetic properties, molecules in strong magnetic fields
  • Response theory, equation-of-motion-CC ansatz, excitation energies and spectra
  • Relativistic quantum chemical methods, relativistic effects on molecular properties
  • Interplay of theory and experiment in the case of NMR and rotational spectroscopy, detection of new molecules, hyperfine interactions, interstellar chemistry
  • Molecular dynamics simulations of systems with external forces, investigation of folding processes

Moleküle im Computer-Labor - Quantenchemie im Forschungsmagazin der Universität Mainz