Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



Ph.D., University of North Carolina at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Shen, Lin, et al. “Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants..” Journal of Chemical Theory and Computation, vol. 14, no. 9, Sept. 2018, pp. 4948–57. Epmc, doi:10.1021/acs.jctc.8b00403. Full Text

Sutton, Christopher, et al. “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems..” The Journal of Physical Chemistry Letters, vol. 9, no. 14, July 2018, pp. 4029–36. Epmc, doi:10.1021/acs.jpclett.8b01366. Full Text

Wang, Hao, and Weitao Yang. “Force Field for Water Based on Neural Network..” The Journal of Physical Chemistry Letters, vol. 9, no. 12, June 2018, pp. 3232–40. Epmc, doi:10.1021/acs.jpclett.8b01131. Full Text

Al-Saadon, Rachael, et al. “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, June 2018, pp. 3196–204. Epmc, doi:10.1021/acs.jctc.8b00153. Full Text

Zhang, D. D., et al. “Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies.” Molecular Physics, vol. 116, no. 7–8, Apr. 2018, pp. 927–34. Scopus, doi:10.1080/00268976.2017.1382738. Full Text

Zhang, Xiao, et al. “Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects..” Nano Letters, vol. 18, no. 3, Mar. 2018, pp. 1714–23. Epmc, doi:10.1021/acs.nanolett.7b04776. Full Text

Shen, Lin, and Weitao Yang. “Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks..” Journal of Chemical Theory and Computation, vol. 14, no. 3, Mar. 2018, pp. 1442–55. Epmc, doi:10.1021/acs.jctc.7b01195. Full Text

Contreras-García, Julia, and Weitao Yang. “Perspective: Chemical Information Encoded in Electron Density..” Wu Li Hua Xue Xue Bao = Acta Physico Chimica Sinica, vol. 34, no. 6, Mar. 2018, pp. 567–80. Epmc, doi:10.3866/PKU.WHXB201801261. Full Text

Li, C., et al. “Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations.” National Science Review, vol. 5, no. 2, Mar. 2018, pp. 203–15. Scopus, doi:10.1093/nsr/nwx111. Full Text

Hu, L., et al. “Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach.” Journal of Materials Chemistry A, vol. 6, no. 31, Jan. 2018, pp. 15027–32. Scopus, doi:10.1039/c8ta04140g. Full Text