Rate My Professor Ka Un Lao

Lao's research in theoretical and computational chemistry centers on electronic structure theory, quantum chemistry, and noncovalent interactions. He develops innovative approaches, such as Grassmann extrapolation, density matrix fragmentation via generalized many-body expansion, and machine learning-corrected dispersion potentials, to enable accurate and efficient simulations of large molecular systems, including protein-ligand binding and nanoscale complexes. With an h-index of 32 and over 8,250 citations, his key publications include "Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale" (Journal of Chemical Physics, 2024), "Improving second-order Møller-Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential" (Journal of Chemical Physics, 2024), and "An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices" (Journal of Chemical Physics, 2023). These contributions facilitate molecular design and drug discovery. Lao has garnered major awards, including the NSF CAREER Award (2025), ACS COMP OpenEye/Cadence Outstanding Junior Faculty Award (2025)—the third ACS COMP award in his career following graduate student (2015) and postdoctoral (2018) honors—the VCU Outstanding Early Career Faculty Award (2025), and the VCU National/International Recognition Award (2025). His work has been selected as Editors’ Choice in The Journal of Chemical Physics multiple times.