Weitao Yang


Philip Handler 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 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 at 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

  • Su, NQ; Li, C; Yang, W, Describing strong correlation with fractional-spin correction in density functional theory., Proceedings of the National Academy of Sciences of the United States of America, vol 115 no. 39 (2018), pp. 9678-9683 [10.1073/pnas.1807095115] [abs].
  • Shen, L; Zeng, X; Hu, H; Hu, X; Yang, W, Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants., Journal of Chemical Theory and Computation, vol 14 no. 9 (2018), pp. 4948-4957 [10.1021/acs.jctc.8b00403] [abs].
  • Sutton, C; Yang, Y; Zhang, D; Yang, W, Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems., The Journal of Physical Chemistry Letters, vol 9 no. 14 (2018), pp. 4029-4036 [10.1021/acs.jpclett.8b01366] [abs].
  • Wang, H; Yang, W, Force Field for Water Based on Neural Network., The Journal of Physical Chemistry Letters, vol 9 no. 12 (2018), pp. 3232-3240 [10.1021/acs.jpclett.8b01131] [abs].
  • Al-Saadon, R; Sutton, C; Yang, W, Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation., Journal of Chemical Theory and Computation, vol 14 no. 6 (2018), pp. 3196-3204 [10.1021/acs.jctc.8b00153] [abs].