“We want to understand these systems a bit more, and look at how the structure of the molecule and the spin are connected,” Vlaisavljevich said. “This will give us insight into designing better complexes and catalysts.”

Using commercially available software and USD’s Lawrence Supercomputer (named after Nobel Laureate E. O. Lawrence, who received his bachelor’s degree in chemistry from USD in 1922), Vlaisavljevich can explore different aspects of the experiment, from the most basic interactions between molecules to more complex reactions.

Vlaisavljevich collaborates with colleagues such as Rick Wang, Ph.D., an associate professor of chemistry at USD whose research on super-container molecules has applications in healthcare and other fields. She also works with researchers from other institutes including the University of Iowa, Northwestern University and France’s National Center for Scientific Research–Grenoble.

Using only a standard laptop or desktop with the ability to connect to a powerful supercomputer, Vlaisavljevich said her chemistry lab is either her desk at her office or nearly anywhere else.

“It’s the good and bad of being a computational chemist,” she said. “Anywhere there is Internet, you can work.”

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