GRK 850:  Modelling of Molecular Properties

• Subject Area: Molecular Chemistry
• Term: from 2003 to 2012
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 273575

The basic idea of our Research Training Group is that experimental chemists will have a considerable disadvantage in their professional career if they do not have skills in basic computational chemistry. The future (and present) preparatively oriented molecular chemist need to use computer programmes to design new molecules, to interpret observed properties, and to compare them with those of known compounds, using widely available programmes based on molecular mechanics, molecular dynamics, DFT, and also including data mining, spectra simulations and other techniques. Thus, the typical student in our Research Training Group will be a preparatively oriented molecular chemist which is also expected to include a theoretical section in his PhD thesis. The programme of special courses during the PhD work includes invited lectures, two day courses, and the "Heidelberg Summer School of Molecular Modelling" as well as workshops with lectures given by the PhD students on their research projects. The areas covered in the courses and lectures are empirical molecular modelling (MM, MD), quantum mechanics (DFT) and general methods (data mining and analysis, spectra simulations, correlations). We also teach our research students to professionally present and communicate scientific results, and to discuss them with other scientists. Therefore, lectures and courses are selected and organised by the PhD students (organisation team).

• DFG Programme: Research Training Groups
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Spokesperson: Professor Dr. Peter Comba
• Participating Researchers: Professor Dr. Lorenz S. Cederbaum; Professor Dr. Markus Enders; Professorin Dr. Katja Heinze; Professor Dr. Günter Helmchen; Professor Dr. Hans-Jörg Himmel; Privatdozent Dr. Matthias Hofmann; Professor Dr. Peter Hofmann (†); Professorin Dr. Doris Kunz; Professor Dr. Gerald Linti; Professor Dr. Bernd F. Straub