Weitao Yang

Weitao Yang

Philip Handler Distinguished Professor of Chemistry

Professor of Chemistry

Professor in the Department of Physics (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1562


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.

Education & Training

  • Ph.D., University of North Carolina - Chapel Hill 1986

  • B.S., Peking University (China) 1982

Zhang, Xiao, et al. “Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation.Nature Communications, vol. 8, Feb. 2017, p. 14542. Epmc, doi:10.1038/ncomms14542. Full Text Open Access Copy

Li, Chen, and Weitao Yang. “On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals.The Journal of Chemical Physics, vol. 146, no. 7, Feb. 2017, p. 074107. Epmc, doi:10.1063/1.4974988. Full Text

Li, Guoqing, et al. “All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.Journal of the American Chemical Society, vol. 138, no. 51, Dec. 2016, pp. 16632–38. Epmc, doi:10.1021/jacs.6b05940. Full Text

Shen, Lin, et al. “Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.Journal of Chemical Theory and Computation, vol. 12, no. 10, Oct. 2016, pp. 4934–46. Epmc, doi:10.1021/acs.jctc.6b00663. Full Text

Zhang, Du, and Weitao Yang. “Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation.The Journal of Chemical Physics, vol. 145, no. 14, Oct. 2016, p. 144105. Epmc, doi:10.1063/1.4964501. Full Text

Yang, Yang, et al. “Nature of ground and electronic excited states of higher acenes.Proceedings of the National Academy of Sciences of the United States of America, vol. 113, no. 35, Aug. 2016, pp. E5098–107. Epmc, doi:10.1073/pnas.1606021113. Full Text

Scholl, Zackary N., et al. “Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein.The Journal of Biological Chemistry, vol. 291, no. 35, Aug. 2016, pp. 18263–75. Epmc, doi:10.1074/jbc.m116.729525. Full Text

Yang, Yang, et al. “Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations.The Journal of Physical Chemistry Letters, vol. 7, no. 13, July 2016, pp. 2407–11. Epmc, doi:10.1021/acs.jpclett.6b00936. Full Text

Wang, Hao, and Weitao Yang. “Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.The Journal of Chemical Physics, vol. 144, no. 22, June 2016, p. 224107. Epmc, doi:10.1063/1.4953558. Full Text

Yang, Y., et al. “Accurate atomic quantum defects from particle-particle random phase approximation.” Molecular Physics, vol. 114, no. 7–8, Apr. 2016, pp. 1189–98. Scopus, doi:10.1080/00268976.2015.1123316. Full Text