Professor Weitao Yang of Duke University, a pioneering contributor to theoretical and computational quantum chemistry, specifically in Density Functional Theory (DFT) development and electronic structure calculations, has been awarded the 2026–2027 Joseph O. Hirschfelder Prize in Theoretical Chemistry, presented by the Theoretical Chemistry Institute at the University of Wisconsin–Madison
Professor Yang will visit the Department of Chemistry at the University of Wisconsin–Madison on November 2–3, 2026, to present two scientific lectures. He will be honored at the Joseph O. Hirschfelder Prize in Theoretical Chemistry banquet on the evening of November 3.
As one of the world’s leading theoretical chemists, Professor Yang’s research has transformed how scientists use quantum mechanics to understand and predict the properties and behavior of molecules. While his Lee–Yang–Parr (LYP) correlation functional, a key component of the widely used B3LYP functional, is among his best-known contributions, his impact extends far beyond this work. He established fundamental connections between electronic structure and chemical reactivity, and exposed key limitations of approximate density functionals through his work on fractional electrons and fractional spins. He pioneered the divide-and-conquer approach for large molecular systems, advanced QM/MM methods for studying chemical reactions in complex environments such as enzymes, and developed the widely used noncovalent interaction (NCI) approach for visualizing weak interactions. Together, these contributions have advanced our understanding of chemical bonding, reactivity, charge transfer, and noncovalent interactions while making quantum-mechanical calculations practical for increasingly large and complex systems.
Professor Yang is the Philip Handler Distinguished Professor of Chemistry and Professor of Physics at Duke University. He received his B.S. from Peking University and his Ph.D. from the University of North Carolina at Chapel Hill. His honors include the 2024 ACS Award in Theoretical Chemistry, the 2012 ACS Award for Computers in Chemical and Pharmaceutical Research, and the 1997 Medal of the International Academy of Quantum Molecular Science. He is also a member of the International Academy of Quantum Molecular Science and a Fellow of both the American Physical Society and the American Association for the Advancement of Science.
“Professor Yang’s work exemplifies the broad and lasting impact that the Hirschfelder Prize was created to recognize,” said Xuhui Huang, director of the Theoretical Chemistry Institute. “From fundamental advances in density functional theory to computational methods now used across chemistry, his contributions have shaped both how we think about chemical systems and how we study them computationally. We are delighted to honor him with this year’s Hirschfelder Prize.”
The annual Joseph O. Hirschfelder Prize in Theoretical Chemistry was established by the Theoretical Chemistry Institute in 1991 from funds donated by Professor Joseph O. Hirschfelder and his wife, Dr. Elizabeth S. Hirschfelder. Professor Hirschfelder founded the Theoretical Chemistry Institute at the University of Wisconsin–Madison and had a distinguished career in teaching, research, and public service at UW–Madison for over forty years.
The Joseph O. Hirschfelder Prize, awarded by the UW–Madison Department of Chemistry, recognizes scientists who have made outstanding contributions to theoretical chemistry. Each recipient visits UW–Madison to present two lectures, meet with faculty and graduate students, and receive the award, which includes a monetary prize.