Young chemist gets his hands on brewery funds to develop new calculation method – University of Copenhagen

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01 December 2011

Young chemist gets his hands on brewery funds to develop new calculation method

The nuclei of atoms vibrate. Chemists have known this for decades. However, theoretical chemists have rarely accounted for these movements and that creates problems in the calculating of the important magnetic and electronic properties of a chemical substance. Rasmus Faber, a chemistry student at the University of Copenhagen’s Department of Chemistry is developing a new calculation tool with the help of a 75,000 kroner scholarship from Carlsberg.

By Jes Andersen

Handsome stipend for chemistry student 

Rasmus Faber, a chemistry student at the University of Copenhagen’s Department of Chemistry is developing a new calculation tool with the help of a 75,000 kroner scholarship from Carlsberg. .

Computerkode skal korrigere for vibrationer 

Faber’s recent receipt of the 75,000 kroner is going to be used to make use of the SOPPA (Second-Order Polarization Propagator Approximation) theoretical method. Using the method as a point of departure, he will write computer code that will ensure that the Dalton computer programme performs the necessary vibration corrections. The challenge alone brings sweat to his brow.
"I don’t have much experience with Dalton, so it’s going to be a challenge. But it must be doable", ensures Faber.

Hopes for new uses for NMR-analysis 

Faber hopes that a new calculation method will offer a more precise theoretical foundation for the interpretation of the NMR analyses which chemists use to study molecular structure. It might even open up new ways to use the spectroscopic tool. The thesis supervisor is Stephen P. A. Sauer.