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Theoretical and Computational Chemistry

In our research we have replaced the traditional chemical laboratory with a virtual laboratory, where we carry out our experiments using calculations and simulations. The computational methods we develop – and the chemical systems we study – are often so complex that it is necessary to perform our simulations on supercomputers. At SDU we have one of Denmark's largest supercomputers – Abacus 2. 5 – and this computer serves as our laboratory. Here we carry out simulations with the aim of developing new types of antibiotics and other medicines, but we also try to understand very basic processes such as the guiding principles of photosynthesis as well as other very basic biochemical processes.

We work with the development of new calculation methods within quantum and molecular dynamics, and we apply our own models and from others as well as calculation methods to specific chemical issues. Quantum chemistry is the doctrine of how the molecules' electrons give the molecules their special properties, and molecular dynamics describe the effect of the movement of molecules and solvent.

Our hope is to contribute both to the concrete design and development of new molecules, as well as to gain a better understanding of fundamental processes in nature, thereby hopefully learning from nature how we can design molecules that can, for example, be used for artificial photosynthesis and efficient energy storage.


Researchers within this area ->

Department of Physics, Chemistry and Pharmacy University of Southern Denmark

  • Campusvej 55
  • Odense M - DK-5230
  • Phone: +45 6550 3520

Last Updated 10.08.2023