Chemical Information Systems

Two years after the foundation of the University of Ulm the Section for Spectra and Structure Documentation was established in 1969. Until 1987 Dr. Barbara Mez-Starck headed the section, which has gained worldwide high reputation. The section compiles the international scientific literature in the field of structural chemistry and molecular physics in the gas phase and critically evaluates structural data as well as electric, magnetic and dynamic properties of free inorganic, organic and organometallic compounds.

On the basis of this internationally well-known data compilation various volumes of the Landolt-Börnstein series on molecular structures of free molecules and spectroscopic molecular parameters were written. In the 1980s the section established the MOGADOC database (Molecular Gasphase Documentation) in cooperation with the scientific information center FIZ Physik in Karlsruhe (financed by the German federal government). Until now MOGADOC is the only numerical database for molecular structures of isolated molecules. In more than three decades the section, which was renamed in 2005 to Chemical Information Systems, has extended the database and has developed new features.

For many years Dr. habil. Natalja Vogt has researched in the field of structural chemistry with application of gas-phase electron diffraction and rotational spectroscopy methods as well as of high-level quantum-chemical computations. The recent topics of her studies are the determination of semi-experimental equilibrium structures and accurate coupled-cluster computations (at the levels of up to CCSD(T)_ae/CBS) for molecules with unique chemical and biological properties. A lot of studies were carried out in cooperation with colleagues from Russia, Japan, France, Spain, UK and USA (see also list of publications and page with our guest scientists).

Moreover we are engaged in teaching students to retrieve scientific information in various chemical databases and to apply chemical software. In cooperation with the Lomonosov Moscow State University, we give also lectures in “Physical Methods in Chemistry”.

Since 1998 most of our activities have been financially supported by the Dr. Barbara Mez-Starck Foundation.