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Fundamental molecular discovery

3 stage bending_960One of NCI’s expert staff has helped to make a significant new discovery about the way molecules can take shape.

This method through which molecules arrange their atoms and change shape promises to enable amazing new chemistry in the future, including for microelectronics, drug design and new materials.

The discovery has been likened to Louis Pasteur’s discovery of chirality.

Making this discovery required the research team to perform state-of-the-art quantum mechanical modelling of spectroscopic properties on NCI’s Raijin supercomputer.

Dr Rika Kobayashi, an NCI staff scientist with particular expertise in computational chemistry, played an important role in producing some of the core calculations.

The study’s lead scientist, Mr Peter Canfield, a PhD candidate from the University of Sydney, said fundamental discoveries of this kind at the molecular scale are almost impossible to envisage without access to a high-performance computing environment and the expertise to leverage it.

“The computational modelling run on the NCI supercomputer was absolutely vital in bringing about this discovery,” he said.

Peter Canfield using cryo-MCD apparatus. Photo by Elmars Krasusz. "It was measurements from this that Dr Kobayashi helped us interpret using state-of-the-art quantum mechanics modelling."

Peter Canfield using a cryo-MCD set-up. Photo by Elmars Krasusz. “It was measurements from this apparatus that Dr Kobayashi helped us interpret using state-of-the-art quantum mechanics modelling.”

“Predicting properties of compounds in the way we did is very hard to do well, and Dr Kobayashi provided some critical expertise to make it happen.”

Co-author Professor Jeffrey Reimers from University of Technology, Sydney says: “Now that it is known that isolable isomers can be made in this way, the possibilities of what chemists could make are endless.”

NCI’s supercomputer runs more than 300 software applications, including the most popular molecular modelling software, and enables chemistry research from across the country.

Chemistry research at NCI spans fundamental investigations such as this one, all the way to applied topics including designing more efficient solar panels, coming up with new ways to transport drugs around the body , and understanding better methods for kickstarting industrial-scale chemical production.

The full paper, published in the leading journal Nature Chemistry, can be found here.

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