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 of Physics
- Faculty Network Member of The Energy Initiative
Contact Information
- Email Address: weitao.yang@duke.edu
- Websites:
Education
- B.S. Peking University (China), 1982
- Ph.D. University of North Carolina, Chapel Hill, 1986
Awards, Honors, and Distinctions
- ACS Award for Computers in Chemical and Pharmaceutical Research. American Chemical Society. 2012
- Fellow. American Physical Society. 2003
- AAAS Fellow. American Association for the Advancement of Science. 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 542: Quantum Mechanics
- CHEM 541: Quantum Chemistry
- CHEM 494: Research Independent Study
- CHEM 493: Research Independent Study
- CHEM 394: Research Independent Study
- CHEM 393: Research Independent Study
- CHEM 310: Physical Chemistry I
In the News
- Energy Initiative Awards Seven New Seed Grants (Apr 28, 2017)
- Light-Driven Reaction Converts Carbon Dioxide Into Fuel (Feb 23, 2017)
- Weitao Yang on Knowing How Electrons Behave (May 18, 2015)
Representative Publications
- Jin, Ye, Neil Qiang Su, Zehua Chen, and Weitao Yang. “Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory.” Faraday Discussions 224, no. 0 (December 2020): 9–26. https://doi.org/10.1039/d0fd00102c.
- Pang, Haoran, Edward A. Lilla, Pan Zhang, Du Zhang, Thomas P. Shields, Lincoln G. Scott, Weitao Yang, and Kenichi Yokoyama. “Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase.” J Am Chem Soc 142, no. 20 (May 20, 2020): 9314–26. https://doi.org/10.1021/jacs.0c01200.
- Jin, Ye, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N. Beratan, Peng Zhang, and Weitao Yang. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.” The Journal of Physical Chemistry. B 124, no. 16 (April 2020): 3428–35. https://doi.org/10.1021/acs.jpcb.0c03112.