COMPKEM: The Danish Graduate School of Computational Chemistry

  • Spanget-Larsen, Jens (Project participant)
  • Jensen, Hans Jørgen Aagaard (Project manager)
  • Jensen, Frank (Project participant)
  • Christiansen, Ove (Project participant)
  • Jørgensen, Poul (Project participant)
  • Jørgensen, Jeppe (Project participant)
  • Schiøtt, Birgit (Project participant)
  • Hansen, Flemming Yssing (Project participant)
  • Henriksen, Niels Engholm (Project participant)
  • Møller, Klaus B. (Project participant)
  • Peters, Günther (Project participant)
  • Shim, Irene (Project participant)
  • Mikkelsen, Kurt V. (Project participant)
  • Rettrup, Sten (Project participant)
  • Sauer, Stephan P.A. (Project participant)
  • Jørgensen, Flemming S. (Project participant)
  • Liljefors, Tommy (Project participant)
  • Olsen, Lars (Project participant)
  • Hemmingsen, Lars (Project participant)

Project: Research

Description

A common feature for sciences as chemistry, material science, and molecular biology is that they are based on an understanding of the shape, properties, and reactions of molecules. The pharmacological effect of a molecule can, for instance, often be understood from the distribution of the nuclei and electrons in the molecule. This molecular approach makes a theoretical approach to these disciplines possible: If the structure of a molecule can be predicted theoretically, it is also possible to predict many properties of the molecule without having to perform laboratory experiments.
Quantum mechanics and its laws and equations must be used to describe the molecules theoretically. These quantum mechanical equations cannot be solved exactly, but in the last decades a number of good approximate solutions to these equations has been developed. The complexity of the most accurate methods makes these methods only useful for small molecules, as water and benzene, while less accurate methods must be applied to, for example, molecules of pharmacological interest.
In the Danish Graduate School of Computational Chemistry (COMPKEM) research groups from five Danish universities co-operate to give the Ph.D. students of the school a detailed understanding of the strengths and limitations of the different methods. The research groups are experts in different areas of computational chemistry, and together we cover almost all areas. The graduated Ph.D.'s from COMPKEM are in this way equipped to make top quality computer simulations of molecular properties and reactions both for industrial technological development and scientific research.
StatusFinished
Effective start/end date01/09/200631/08/2011

Funding

  • Forsknings- og Innovationsstyrelsen, Forskeruddannelsesudvalget: Program for kvalitetsfremme -

Keywords

  • Graduate School