UCalgary researcher honoured for contributions to computational chemistry

Around the world, scientists are researching solutions to one of the biggest issues of our time — climate change. University of Calgary researcher Dr. Samira Siahrostami, PhD, an associate professor in the Faculty of Science, is one of those scientists. 

Her contributions to research into finding sustainable solutions for energy conversion, chemical production and reducing greenhouse gas emissions have been recognized by the Canadian Society for Chemistry, which has named her the recipient of its 2023 Tom Ziegler Award. 

“It is a pleasure to have been named the winner of this award, but I believe the real impact is that it inspires computational chemists and students,” says Siahrostami. “It gives them confidence that their work is seen and appreciated by the community.” 

As a computational chemist, Siahrostami uses supercomputers to perform quantum mechanical calculations to discover and develop efficient and sustainable catalysts — substances that speed up chemical reactions — for batteries and fuel cells. 

Software simulation is game-changing

Unlike traditional methods of chemical development that require time-consuming experimental approaches, Siahrostami uses computer software to simulate chemical reactions at catalyst surfaces that can easily be synthesized, implemented and tested in real devices. 

“This is a game-changing solution,” she says. “Using computational frameworks and the power of supercomputers, we can gain information on the catalyst material at the atomic scale, without testing them experimentally. That’s a big gain for designing materials that we need for our energy and climate solutions.

If we can boost the process of discovering new materials, all of society will benefit.

Computational chemistry is a specialized field, but it reflects the increasingly digitized world we live in and aims to address real-world problems. Designing efficient catalysts will reduce emissions known to cause global warming from everyday and commercial chemical reactions. 

“My dream is to see our designed catalysts commercialized,” Siahrostami says. Through industry and governmental partnerships, she hopes her research will lead to reduced emissions and a safer environment, and will help shepherd Canada into a carbon-neutral future. 

Siahrostami is scheduled to receive her award on June 7 at the 2023 Canadian Chemistry Conference and Exhibition, where she has been invited to present on her research.