Chemistry doctoral student awarded prestigious DOE fellowship

University of Georgia Ph.D. student Troy Smith is among thirty students selected for the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) program, which emphasizes the use of computing and mathematics.

The DOE CSGF ranks at the top of the most competitive fellowship programs offered by the NSF and DOD.

The 2025-2026 incoming fellows will attend 21 U.S. universities as they learn to apply high-performance computing (HPC) to research in disciplines including machine learning, quantum computing, chemistry, astrophysics, computational biology, energy, engineering and applied mathematics. New-class members earned undergraduate degrees from 28 institutions, several of which are new to the DOE CSGF.

The DOE CSGF’s interdisciplinary science and engineering track supports students in a range of fields, but all share a common element: applying high-performance computing to research problems.

Smith joined the lab of Brandon Rotavera on July 1, from the State University of New York, Brockport, where he performed Molecular Dynamics (MD) simulations to better understand how various molecular functional groups interact with each other and their environment.

Smith research's program was concerned with addressing green chemistry by characterizing alternative chemical solvents, particularly polyethylene glycol (PEG), which are renewable, cheap, and environmentally benign. 

"We want to document what’s occurring at the atomic level to provide information to researchers in wet labs so that they can be informed about the usability of alternative solvents such as PEG," Smith said. "My role was to write analytical scripts that used pre-existing analytical extensions as well as custom algorithms so that we could ultimately generate data visualizations perceivable to the public."

Smith chose a research track due to his interest in computational science, though he was on a pre-med track. "One day, Dr. Hoffmann, my undergrad advisor, convinced me to go Ph.D. instead by saying “You can save thousands of lives by practicing medicine, or you could save millions through research.”

By making contributions to clean energy technologies—Smith said that this is where he can help 'save millions.'

The Rotavera group focuses on the discovery of reaction mechanisms of advanced biofuels. One of the goals of his research program is to uncover the links between the molecular structure motifs of biofuels to reaction mechanisms that are relevant to combustion and atmospheric chemistry.

“The research that Troy will conduct complements ongoing experimental research of ours using isomer-resolved speciation measurements of cyclic ether stereoisomers," said Rotavera, associate professor in the Franklin College of Arts and Sciences department of chemistry and the College of Engineering. "Troy is an exceptional student with combined chemistry and computer science skills and his mentorship with faculty at SUNY-Brockport including Prof. Markus Hoffmann while an undergraduate, along with his innate scientific curiosities have prepared him to excel as a DOE CSGF awardee. Research investments in basic energy sciences by the Department of Energy are critical to advancing the energy independence priorities of the United States and the CSGR program is a prime example of its commitment that goal.”