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.
Ph.D., University of North Carolina - Chapel Hill 1986
B.S., Peking University (China) 1982
Su, Neil Qiang, et al. “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, Sept. 2018, pp. 9678–83. Epmc, doi:10.1073/pnas.1807095115. Full Text
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
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
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
