Laser Spectroscopy (Henrik G. Kjærgaard)

We use a variety of theoretical and experimental techniques to investigate the importance of small molecules in the gas phase. We use
  1. conventional (IR, NIR, UV-Vis) spectroscopy
  2. laser photoacoustic spectroscopy (ICL-PAS)

We study and have studied for example
  1. small hydrated complexes
  2. intramolecular hydrogen bonding in organic molecules like aromatic alcohols and diols
  3. vibrational overtone transitions

Computational Spectroscopy (Henrik G. Kjærgaard & Stephan P. A. Sauer)

We calculate UV-Vis, CD, IR, NIR, MW, Raman, ESR, NMR and Mössbauer spectra or spectral parameters and other electromagnetic properties of molecules in order to
  1. assist atmospheric chemists in assessing importance of compounds 
  2. assist synthetic chemists in determining the structure of newly synthetized molecules
  3. assist bioinorganic chemist in determining the role and position of metal atoms in proteins
  4. assist spectroscopist in planning and interpreting their experiments
  5. assist astronomers in assigning spectral lines from interstellar space
  6. assist material chemists in designing molecules with special optical or magnetic properties
  7. understand the relations between spectra and molecular structure

We study and have studied for example
  1. isotope effects in NMR spectra
  2. how the motion of the nuclei in a molecule influences its NMR spectrum
  3. the effect of the breakdown of the Born-Oppenheimer approximation and hyperfine interactions on vibration-rotation spectra of diatomic molecules
  4. NMR spectral parameters of organic molecules
  5. biomimetic metallorganic complexes and their ESR spectra
  6. chiral discrimination via NMR spectroscopy
  7. structure and spectra of heavy metal (Cd, Hg) complexes in proteins
  8. molecular processes leading to radiation damage of biomolecules
  9. photodissociation of small molecules
  10. radiation transfer in the atmosphere by hydrated complexes

Reaction Kinetics and Dynamics (Henrik G. Kjærgaard & Solvejg Jørgensen)

We investigate molecular reactions of atmospheric and biological interest in order to
  1. predict reaction rates
  2. predict reaction mechanism and possible end products
  3. predict branching ratio between end products
  4. predict atmospheric abundance of hydrated complexes in the atmosphere
  5. understand the day and night time degradation in the atmosphere
     

We study and have studied for example

  1. calculate the brancing ratio for the OH-initiated degradation of esters (model biodiesel)
  2. calculate the rate constant for the OH-initiated degradation of saturated hydrofluorocarbons
  3. the role of hydrated species in the atmospheric sulfur cycle
  4. oxidation and nitration of cresol and amino acid
  5. atmospheric breakdown of isoprene

Theoretical Chemistry (Henrik G. Kjærgaard & Stephan P. A. Sauer)

We develop and test quantum chemical methods and corresponding computer programs for the calculation of molecular spectra with special emphasis on 
  1. local mode spectroscopy and the harmonically coupled anharmonic oscillator model
  2. the effect of the environment on molecular spectra, e.g. the solvent for a molecule in solution or the protein environment of an active site, using continuum solvation and QM/MM approaches
  3. Møller-Plesset perturbation theory or Coupled Cluster theory based methods like our newest method SOPPA(CC2)
  4. Born-Oppenheimer-breakdown effects in rotational and vibrational spectra
  5. development of specialized basis sets for the calculation of NMR and ESR spectra
  6. benchmarking of Density Functional Theory and wavefunction methods for the calculation of NMR and UV-Vis spectra and other electromagnetic properties

Please send comments and corrections to sauer@kiku.dk