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. Becke's ideas into a computer program that would become the most widely used chemistry software package in the world.

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"That was the breakthrough," Dr. Becke said. "That's when DFT really took off."

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

"I'm very happy he's getting this recognition," said Tom Ziegler, a professor of chemistry at the University of Calgary. "My first reaction was that it's long overdue."

Although Dr. Becke's 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 world's 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. Becke's achievements the "hard core inside the vanilla coating" of today's 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 Queen's 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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"It's unquestionably the most important thing in chemistry," Dr. Becke said.

He soon realized that the mathematics required to calculate the energy of a chemical bond were too complex and unwieldy for practical use, even with the help of computers. He learned of a potential solution – density functional theory – developed in the 1960s by Walter Kohn, who later shared the Nobel Prize with Dr. Pople. At the time, the theory had only been worked out for metals. While still a graduate student, Dr. Becke set about finding a way to make it applicable to a larger range of chemical situations.

By 1983, he had hit upon a kind of approximation that made the math simpler but nevertheless yielded answers that were accurate enough for chemists to rely on. It would prove to be a far-reaching advance, perfectly timed for the growing importance of computer-aided calculations in chemistry – and Dr. Becke arrived at it largely by working alone, on a topic that interested few theoretical chemists at the time.

"If he had not been around, it might not have happened," said Dr. Ziegler, who was a post-doctoral researcher at McMaster at the time.

Dr. Becke said he planned to use the money that comes with the prize to fund a new chair in theoretical chemistry at Dalhousie, to be held by Erin Johnson, a Canadian and a collaborator of Dr. Becke's, who is currently based at the University of California, Merced.

"She is one of the best young theorists in the world," Dr. Becke said.

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Dr. Becke's gold medal tops a list of several science and engineering prizes to be awarded by the Governor-General at at ceremony Tuesday at Rideau Hall. They include the Polanyi Award, won by Chris Eliasmith of the University of Waterloo for his work developing a computer model of the human brain, and the Brockhouse Prize, which goes to an interdisciplinary team led by Paul Schaffer at the TRIUMF particle accelerator in British Columbia that developed a new way to create technetium-99m, an important isotope for medical imaging.

Editor's note: NSERC is the Natural Sciences and Engineering Research Council. It was improperly identified in a previous version of this article.