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

Rupakheti, Chetan, et al. “Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.Journal of Chemical Theory and Computation, vol. 12, no. 4, Apr. 2016, pp. 1942–52. Epmc, doi:10.1021/acs.jctc.5b00829. Full Text

Shen, Lin, and Weitao Yang. “Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Journal of Chemical Theory and Computation, vol. 12, no. 4, Apr. 2016, pp. 2017–27. Epmc, doi:10.1021/acs.jctc.5b01107. Full Text

Zheng, X., et al. “Scaling correction approaches for reducing delocalization error in density functional approximations.” Science China Chemistry, vol. 58, no. 12, Dec. 2015, pp. 1825–44. Scopus, doi:10.1007/s11426-015-5501-z. Full Text

Li, Chen, et al. “Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.The Journal of Chemical Physics, vol. 143, no. 22, Dec. 2015, p. 224110. Epmc, doi:10.1063/1.4936411. Full Text

Yang, Yang, et al. “Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.The Journal of Physical Chemistry. A, vol. 119, no. 20, May 2015, pp. 4923–32. Epmc, doi:10.1021/jp512727a. Full Text

Zhang, DaDi, et al. “Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.The Journal of Chemical Physics, vol. 142, no. 15, Apr. 2015, p. 154113. Epmc, doi:10.1063/1.4918347. Full Text

Rupakheti, Chetan, et al. “Strategy to discover diverse optimal molecules in the small molecule universe.Journal of Chemical Information and Modeling, vol. 55, no. 3, Mar. 2015, pp. 529–37. Epmc, doi:10.1021/ci500749q. Full Text

Li, Shaopeng, et al. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 11, no. 3, Mar. 2015, pp. 923–31. Epmc, doi:10.1021/ct500889k. Full Text

Scholl, Zackary N., et al. “Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.Acs Nano, vol. 9, no. 2, Feb. 2015, pp. 1189–97. Epmc, doi:10.1021/nn504686f. Full Text

Li, Chen, et al. “Local scaling correction for reducing delocalization error in density functional approximations.Physical Review Letters, vol. 114, no. 5, Feb. 2015, p. 053001. Epmc, doi:10.1103/physrevlett.114.053001. Full Text