Chemistry Ph.D. student Anna DeBernardo has had an interest in chemistry since high school and planned, at least, to minor in chemistry in college. But her interest in coding led her to computational chemistry and ultimately, she discovered a strong connection with theoretical chemistry.
"Especially in how it allows me to apply rigorous mathematics to meaningful problems," said DeBernardo, who graduated with a B.S. in chemistry and a second major in mathematics from Case Western Reserve University. She said she credits her undergraduate research advisor Prof. Shane Parker and her graduate student advisor Erika Miller with introducing her to computational chemistry and inspiring her to pursue graduate school.
Now, a second-year graduate student at Illinois, DeBernardo is a member of the theoretical chemistry research group of Prof. Nick Jackson, and she was recently selected to receive a 2025 National Science Foundation Graduate Research Program Fellowship. She is among thousands of college students nationwide to be awarded the prestigious NSF fellowships in the highly competitive program that supports students pursuing research-based master’s and doctoral degrees in science, technology, engineering, mathematics, and social science fields.
"It’s an incredible honor. I was really shocked to receive it, honestly. I’m very lucky," said DeBernardo, who is working in the Jackson Lab to develop electronic coarse graining methods for use in quantum dynamics.
The Jackson Lab works on problems at the interface of AI, molecular modeling, and materials chemistry, with specific interests in the development of coarse-grained electronic structure models, conjugated materials theory, and polymer design.
"I’m currently developing Machine Learning-based propagators to mimic exact quantum dynamics simulations, working only with the density, rather than the full wavefunction. These methods will hopefully allow for fast and accurate dynamics at the coarse-grained resolution," DeBernardo said.
DeBernardo said she would love to continue doing research in either industry or academia after she completes her Ph.D. at Illinois.
"I also very much hope I can eventually mentor others, as teaching has always been a passion of mine," said DeBernardo.
When she's not doing research, DeBernardo loves tabletop gaming, creative writing, and gardening.
"I also love to read, particularly horror, and spend a lot of time with my pet parrot," she said.