VCU news

By Alexis Finc
VCU College of Humanities and Sciences

With research that could promote sustainable energy and other fields, Virginia Commonwealth University’s Ka Un Lao has received the National Science Foundation’s most prestigious award in support of early career faculty.

Lao, Ph.D., an assistant professor in the Department of Chemistry in the College of Humanities and Sciences, was honored recently with the NSF’s CAREER award to support his development of advanced computational tools for studying complex chemical systems. They include materials used in clean energy technologies that could combat climate change.

“Ultimately, this research paves the way for innovative technologies to tackle global challenges in energy and sustainability,” Lao said. “For instance, it can aid in creating more efficient materials for energy storage devices and catalysts that drive essential chemical reactions for sustainable energy solutions.”

Lao’s research focuses on integrating knowledge from nonchemistry fields – such as differential geometry, set theory and machine learning – with electronic structure theory to accelerate quantum chemistry calculations. Such approaches promote more advance simulations of complex systems, which could propel energy solutions, molecular design, drug discovery and other initiatives.

In a five-year project, Lao is using an advanced mathematical concept called Grassmannians, derived from differential geometry, and pairing it with quantum chemistry. This innovative methodology will accelerate computational performance while enhancing stability, enabling researchers to analyze intricate systems that were previously beyond the reach of existing tools.

“These Grassmannian-augmented frameworks accelerate chemical discovery and enable the rational design of light-sensitive molecular devices,” Lao said, with impacts that could propel fields such as materials sciences and biochemistry.

Lao is the first recipient at VCU to receive CAREER award recognition from the NSF’s Chemical Theory, Models and Computational Methods Program, and the fourth VCU honoree cited by NSF’s Division of Chemistry. Tied to his research, Lao aims to bring his methods into the chemistry classroom by incorporating cutting-edge computational tools.

“This initiative will equip students with the skills needed for the evolving demands of modern research and industry, preparing them to become the next generation of chemists proficient in both fundamental science and advanced computational techniques,” he said.

Lao also was recognized recently by the American Chemical Society’s Division of Computers in Chemistry for the novelty and significance of his research. He is one of four spring 2025 winners of ACS COMP’s OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry, which recognizes exceptional tenure-track junior faculty from institutions around the world.

Since joining VCU in 2019, Lao has published 32 independent papers, contributing to a total of 65 publications with over 7,000 citations. He said the NSF CAREER award inspires him to forge ahead.

“It was deeply rewarding to see years of hard work and dedication recognized in such a meaningful way,” Lao said. “This recognition motivates me to continue advancing research and education in the chemical sciences.”