To be eligible for the DOE award, a researcher must be an untenured, tenure-track assistant or associate professor at a U.S. academic institution or a full-time employee at a DOE national laboratory, who received a Ph.D. within the past 10 years. According to the DOE, the program supports exceptional researchers during the crucial early career years, when many scientists do their most formative work.

A headshot of Bess Vlaisavlijevich.

“What I'm most excited about is that this will support the work in my group in heavy element chemistry, which was the topic of my Ph.D. work,” Vlaisavljevich said. Actinides, the radioactive elements at the bottom of the periodic table, are used in nuclear medicine and energy production.

As a computational chemist, Vlaisavljevich will develop computer models of the electronic structure, molecular geometries and vibrational spectra of larger systems containing actinides. Her research group will also work with chemists who will perform these experiments in the lab.

“There are so many open questions about electron spin-coupling in the bottom of the periodic table and our group has the ability to use more accurate models than are frequently used in the literature,” she said.

Spin-coupling is the fundamental interaction between electrons, Vlaisavljevich explained. “While physicists and chemists have derived the theories that govern these interactions, applying them to molecular systems is extremely difficult—the more electrons there are in a molecule, there are many more ways that their spins can interact with each other,” she said. “This leads to very complicated interactions.”

To better predict molecular properties of the heavy metal elements that make up the actinide group, Vlaisavljevich’s research will develop better models to approximate exact spin-coupling.

“Using better models and comparing with experiments should, in principle, help us to improve our understanding of the chemistry and also give us ideas about how to improve our models,” she said.
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