Dalhousie professor wins prize for opening door to new era of computational chemistry

For Axel Becke, a professor of chemistry at Dalhousie University, the turning point that would vault his career into the scientific stratosphere did not come in a campus laboratory but during a three-hour lunch on the French Riviera.

It was 1991 and Dr. Becke was sitting across the table from John Pople, a U.S.-based theoretical chemist and future Nobel Prize winner who was one of the titans of the field. They were there for a conference and Dr. Becke had seized the moment to explain his approach to density functional theory DFT a mathematical method that could vastly improve the accuracy of chemical calculations.

By the end of the lunch, Dr. Pople was convinced. A year later, he and his team at Carnegie-Mellon University incorporated Dr. Beckes ideas into a computer program that would become the most widely used chemistry software package in the world.

That was the breakthrough, Dr. Becke said. Thats when DFT really took off.

Now Dr. Beckes contributions, widely appreciated in computational chemistry but unknown to most Canadians, are being recognized with the awarding Tuesday of Canadas most prestigious science prize, the Herzberg Gold Medal, along with $1-million in funding through the Natural Sciences and Engineering Research Council (NSERC).

Im very happy hes getting this recognition, said Tom Ziegler, a professor of chemistry at the University of Calgary. My first reaction was that its long overdue.

Although Dr. Beckes work may strike the chemistry novice as somewhat abstract, its widespread impact is hard to overstate. Because it allows researchers to predict the structure, energy and bonding properties of virtually any molecule, it can be used to solve an endless array of practical problems in chemistry, from making stronger concrete to designing better-performing drugs. Consequently, Dr. Becke is one of the worlds most highly cited researchers, with two papers among the top 100 most referenced on record, including one that ranks No. 8, according to the journal Nature.

Calling Dr. Beckes achievements the hard core inside the vanilla coating of todays user-friendly chemistry software, NSERC president Mario Pinto said the work allowed chemists in industrial and applied research settings to tackle problems that would once have challenged the most advanced theorists.

Dr. Becke was born in Esslingen, Germany, in 1953, and came to Canada with his parents and younger brother at the age of 3, when his father, a glassblower, secured a job in Toronto. He developed an early love of science, which was actively nurtured by the educational toys and books his parents provided.

After earning an undergraduate degree at Queens University, Dr. Becke arrived at McMaster University in 1975 for his graduate studies. It was there that he developed a deep fascination with the concept of the chemical bond.

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Dalhousie professor wins prize for opening door to new era of computational chemistry