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ACS Award In Theoretical Chemistry

by Sarah Everts
February 24, 2014 | A version of this story appeared in Volume 92, Issue 8

Credit: Dalhousie U
This is a photo of Axel Becke.
Credit: Dalhousie U

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If you’ve ever used a computer to calculate the energy of a chemical reaction or that of an enzyme docking its substrate, you can thank Axel D. Becke. In the 1980s and ’90s,the theoretical chemist at Dalhousie University in Halifax, Nova Scotia, began a sequence of important advances in density-functional theory (DFT), a quantum mechanical modeling method used to study the electronic structure of matter from atoms and molecules to proteins and crystals. Becke’s improvements to DFT allowed the theory to predict chemical energies with high accuracy, making it extremely useful to chemists. Becke’s contributions to DFT are a major reason why the theory is now widely used in modeling software found in many laboratories.

“Because of Becke’s work, density-functional theory has become an everyday tool not only for theoretical chemists but for the general field of chemistry, where quantum chemical methods are now routinely used for studying structures, properties, and chemical reactivities of molecules,” says Gernot Frenking, a chemist at Philipps University in Marburg, Germany.

Becke’s two most influential DFT papers have been cited more than 43,000 and 25,000 times (J. Chem. Phys. 1993, DOI: 10.1063/1.464913 and Phys. Rev. A 1988, DOI: 10.1103/physreva.38.3098). Overall, his work has been cited more than 88,000 times. “There are very few scientists who have had such an impact on their field,” notes Leo Radom, a chemist at the University of Sydney. He “definitely belongs to the top 10 scientists in the world in the field of theoretical chemistry and molecular physics,” Frenking says.

Becke is the recipient of the ACS award specifically “for the development of generalized gradient methods in density-functional theory and fundamental contributions to electronic structure theory.”

Born in Esslingen, Germany, in 1953, Becke moved with his family to Canada a few years later, settling in the province of Ontario.

Becke credits his parents for sparking his interest in science. “They were always buying me educational toys. I had chemistry sets, physics sets, electronics sets,” he recalls. As a young man, he built his own three-dimensional stereo camera and 3-D projection system at home. Later, he enrolled in an undergraduate engineering program at Queen’s University in Kingston, Ontario. “But I soon realized that I was more interested in understanding how equations were derived than in how engineers apply them.”

Thereafter, Becke focused his attention on theoretical physics and chemistry, obtaining a doctorate in those fields at McMaster University in Hamilton, Ontario. After a postdoctoral position at Dalhousie, Becke returned to his undergraduate alma mater to begin the tenure-track process. He was eventually recruited back to Dalhousie, where he continues to work today.

Becke says ways to improve DFT are constantly on his mind, “day and night.” In the next few years, before retirement, he hopes to find ways to make the theory even more robust for chemists everywhere. Most beneficiaries won’t understand the mathematical details of these improvements, but they will certainly make ample use of them.

Becke will present the award address before the Divisions of Physical Chemistry and Computers in Chemistry.


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