Research topics

  • global optimization using evolutionary algorithms: method development, and applications to
    • cluster structures (atomic and molecular, homogeneous and non-homogeneous, with empirical potentials or ab-initio calculations)
    • protein folding
    • fitting of empirical potentials to ab-initio data
    • system-specific reparametrization of semiempirical methods
  • classical-mechanical molecular dynamics with force fields, for
    • dynamics and stability of clusters
    • molecular motors
    • biochemical systems
  • direct ab-initio molecular dynamics (classical MD with on-the-fly quantum-chemistry calculation of the potential)
  • quantum-mechanical wavepacket propagation:
    • method development for larger molecules
    • applications to chemical reactions on one and several potential energy surfaces

 

TTM2-F water clusters