Weitao Yang


Philip Handler Distinguished Professor of Chemistry

Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.

Appointments and Affiliations

  • Philip Handler Distinguished Professor of Chemistry
  • Professor of Chemistry
  • Professor in the Department of Physics
  • Faculty Network Member of The Energy Initiative

Contact Information

  • Office Location: 5310 French Family Science Center, Durham, NC 27708
  • Office Phone: (919) 660-1562
  • Email Address: weitao.yang@duke.edu
  • Websites:


  • Ph.D. University of North Carolina - Chapel Hill, 1986
  • B.S. Peking University (China), 1982

Awards, Honors, and Distinctions

  • ACS Award for Computers in Chemical and Pharmaceutical Research. American Chemical Society. 2012
  • AAAS Fellow. American Association for the Advancement of Science. 2003
  • Fellow. American Physical Society. 2003
  • Highly Cited Researcher. Thomson Reuters. 2001
  • Medal of the International Academy of Quantum Molecular Sciences. International Academy of Quantum Molecular Sciences. 1997
  • Sloan Research Fellowship-Chemistry. Alfred P. Sloan Foundation. 1993

Courses Taught

  • CHEM 310: Physical Chemistry I
  • CHEM 393: Research Independent Study
  • CHEM 394: Research Independent Study
  • CHEM 493: Research Independent Study
  • CHEM 494: Research Independent Study
  • CHEM 542: Quantum Mechanics

In the News

Representative Publications

  • Pang, H; Lilla, EA; Zhang, P; Zhang, D; Shields, TP; Scott, LG; Yang, W; Yokoyama, K, Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase., J Am Chem Soc, vol 142 no. 20 (2020), pp. 9314-9326 [10.1021/jacs.0c01200] [abs].
  • Jin, Y; Ru, X; Su, NQ; Mei, Y; Beratan, DN; Zhang, P; Yang, W, Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections., Journal of Physical Chemistry B, vol 124 no. 16 (2020), pp. 3428-3435 [10.1021/acs.jpcb.0c03112] [abs].
  • Su, NQ; Mahler, A; Yang, W, Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach., The Journal of Physical Chemistry Letters, vol 11 no. 4 (2020), pp. 1528-1535 [10.1021/acs.jpclett.9b03888] [abs].
  • Li, G; Chen, Z; Li, Y; Zhang, D; Yang, W; Liu, Y; Cao, L, Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt., Acs Nano, vol 14 no. 2 (2020), pp. 1707-1714 [10.1021/acsnano.9b07324] [abs].
  • Yao, Y; Yang, W; Lin, Q; Li, H; Wang, L; Gu, F; Yang, D, 1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes, Organic Chemistry Frontiers, vol 6 no. 19 (2019), pp. 3360-3364 [10.1039/c9qo00660e] [abs].