The Reiher Research Group

The Reiher Group (from left to right): G. Moritz, A. Wolf, M. Reiher, T. Adler, B. Le Guennic, C. Herrmann (16.12.2004)

Research Areas

• Relativistic Quantum Chemistry and Atomic Physics
  4-component and 2-component methods: numerical atomic structure program development, Breit interaction, diatomics with Fock-space coupled-cluster methods, higher-order generalized Douglas-Kroll transformation, Dirac-Fock DMRG, exact decoupling of the Dirac Hamiltonian, transformation of molecular properties
• Theoretical Bio-Inorganic Chemistry and Coordination Chemistry
  hydrogen bonding in model compounds and metalloenzymes, mechanism of nitrogenase: studies on FeMoco and model complexes, photochemical N2 activation, NiFe hydrogenase, Car-Parrinello molecular dynamics (CPMD) simulations of proton transfer, spincrossover systems
• Electron-Electron Interaction, Model Potentials, and DFT
  analytical behaviour of electron-electron interaction potentials, density functional parameterizations, model potentials, spin-spin interactions in polynuclear clusters, electron correlation and the density matrix renormalization algorithm (DMRG)
• Quantum Chemical Analysis of Interesting Systems and Novel Compounds
  carbene analogues of group 13, allenophanes, (hetero-)barbaralanes, P6, WAu12, 13C-NMR of Schmidbaur's [Au6C] cluster; structural and thermochemical characterization of molecular tweezers; solvent effects: CPMD of metal ion coordination to tetracycline in water
• Vibrational Spectroscopy of Large Molecules
  methods development for large molecules (parallelized calculation of vibrational spectra; mode-tracking of pre-selected vibrations) and applications (buckminsterfullerene, carbon nanotubes, large transition metal compounds); vibrational spectra and proton transfer in the excited state of tetracycline in different conformations; VROA: vibrational Raman optical activity for biomolecules; vibrational spectra of adsorbed molecules (e.g., surface-enhanced Raman spectroscopy, structural identification of adsorbates via IR)
• Foundations of Chemistry
  systems theory approach to theory in chemistry, analysis of chemical concepts (e.g., aromaticity, local spin, intramolecular hydrogen bonding), the template effect in chemistry