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 at 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
