Prof. Dr. Uwe Manthe
Uni von A-Z
Universität Bielefeld > Fakultät für Chemie > Theoretische Chemie > Prof. Dr. Uwe Manthe

Research Interests

Quantum Dynamics of Chemical Reactions Accurate quantum calculation of thermal rate constants and reaction probabilities for gas phase reactions and reactions on surfaces. Quantum effects in hydrogen transfer reactions. Quantum transition state concepts and flux correlation functions.

Molecular Spectroscopy and Photochemistry Photoinduced dynamics of molecules: photochemistry and spectroscopy - femtochemistry.
Nonadiabatic transitions caused by conical intersections of potential energy surfaces. Photodissociation and Isomerization. Spectroscopy  of  molecules  with strong vibronic coupling.

Proton Transfer Proton transfer processes in organic molecules. Tunneling splittings and vibrational spectroscopy of molecules with symmetric intramolecular hydrogen bridges.

Quantum Molecular Dynamics Development of numerical methods for the efficient description of multi-dimensional quantum dynamics of large molecular systems
  • the multi-configurational time-dependent Hartree (MCTDH) approach for accurate wavepacket dynamics,
  • mixed quantum classical approaches and reduced density matrix description for the approximate treatment of larger systems.

Multi-dimensional potential energy surfaces Construction of multi-dimensional potential energy surfaces required in quantum dynamics simulations. Ab initio quantum chemistry calculations. Interpolation schemes for the systematic construction of multi-dimensional surfaces.

R. Becker, 01.09.11