Computational Chemistry at edge of the achievable – University of Copenhagen

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02 February 2011

Computational Chemistry at edge of the achievable

Computer calculation of chemical reactions offers chemists the opportunity to save thousands of lab hours. However, problems exist with one of the most popular computational chemistry methods. This method is one that, for example, is deployed in the development of new bio-fuels.

By Jes Andersen

Modtager af Siemenslegat 2011 Kristian Baruel ØrnsøA graduate student at the Department of Chemistry has been awarded a grant from the Siemens Foundation to test whether the method works if applied in this important field.

The 27,000 kroner sought and secured by grad student, Kristian Baruél Ørnsø is financing the purchase of a computer able to run what he describes as, "long and semi-heavy computations" - computations that take between 1000 and 2000 hours.




Wants to see whether wild west metod works

He must use demanding wave function methods to evaluate the popular Density Functional Theory (DFT). It's a theory Ørnsø describes as, "a bit of a Wild West method", good for computing many types of reactions, but weak when it comes to transitional metals and ions such as FeO+.
Forudsigelser for kemiske reaktioner skal være til at stole på, mener Kristian Baruel Ørnsø
"This ion plays an important role in the conversion of methane into methanol, but they are also important if one wants to understand the properties of enzymes. Therefore, I hope that my project demonstrates to people that they can simply continue using DFT. For a lot of chemists it really is the only solution," explains Ørnsø, and concludes.
"Given that we as computational chemists have the ability to predict whether a given reaction is feasible, it's important to our credibility that our computational methods work."
The Siemens Foundation grant will be formally presented at a reception on February 11 to which Ørnsø's supervisor and family are invited.