Top medal for computational chemist in Calgary

Calgary, AB December 9, 2003 A University of Calgary researcher has been formally recognized by his international peers as the “world’s most outstanding computational chemist."

Dr Tom Ziegler, a Canada Research Chair in Theoretical Physics and Chemistry, has won the 2004 Schrdinger Medal, the top award presented by the World Association of Theoretically Oriented Chemists. The University of Calgary faculty of science professor is being recognized for the significant impact that his research has had on the world’s theoretical and experimental chemists. Dr Ziegler is an author of almost 300 research papers in peer-reviewed journals and one of the three most-cited chemists in Canada.

Dr Ziegler studies complex catalytic reactions and molecular structures by merging theoretical chemistry, quantum physics and high-powered computer simulations. His research is founded on density functional theory (DFT) a theory that won its creator, Walter Kohn, the 1998 Nobel Prize in chemistry. DFT describes a chemical system, in terms of the density of its individual electrons. For researchers, the theory simplifies how the fundamental laws of quantum mechanics are applied to chemical systems.

Dr Ziegler has been working on DFT since he was a graduate student 31 years ago. “At that time, very few people believed the theory," he says. "If it actually worked, I knew it would be a major breakthrough; it was a field with enormous potential.”

Today, he is applying DFT to analyze increasingly complex molecular structures and simulate catalytic reactions. Catalytic reactions can occur incredibly quickly and are influenced many variables. As a result, powerful computer simulations are the only way to better understand what is or isn’t happening in the process, he says. “For example, a reaction may take one picosecond. That one picosecond may correspond to a couple weeks of computing time."

As well as impacting the work of academics around the globe, Dr Ziegler is conducting contract research for industrial clients, including Nova Chemicals as well as companies in Japan, the US and Europe. He says companies are always looking to optimize catalysts in order to save energy and cut down on industrial waste. For example, industry needs more-efficient catalysts for combustion processes or in the conversion of chemicals to make polymers.

At the University of Calgary, Dr Ziegler runs a large lab that includes six graduate students, 11 postdoctoral students and two visiting professors. These chemists have come to Calgary from five continents to work with Dr Ziegler, who is an elected Fellow of both the Royal Danish Academy of Science and Letters and the Royal Society of Canada.