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
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
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
Wang, W., et al. “Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation.” Journal of Physical Chemistry C, Jan. 2018. Scopus, doi:10.1021/acs.jpcc.8b08910. Full Text
Li, Guoqing, et al. “Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis..” Journal of the American Chemical Society, vol. 139, no. 45, Nov. 2017, pp. 16194–200. Epmc, doi:10.1021/jacs.7b07450. Full Text
Jin, Ye, et al. “Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations..” The Journal of Physical Chemistry Letters, vol. 8, no. 19, Oct. 2017, pp. 4746–51. Epmc, doi:10.1021/acs.jpclett.7b02165. Full Text
Jin, Ye, et al. “Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials..” The Journal of Chemical Physics, vol. 147, no. 13, Oct. 2017. Epmc, doi:10.1063/1.4994827. Full Text
Wu, Jingheng, et al. “Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations..” The Journal of Chemical Physics, vol. 147, no. 16, Oct. 2017. Epmc, doi:10.1063/1.5006882. Full Text
Chen, Zehua, et al. “Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States..” The Journal of Physical Chemistry Letters, vol. 8, no. 18, Sept. 2017, pp. 4479–85. Epmc, doi:10.1021/acs.jpclett.7b01864. Full Text
Peng, Daoling, et al. “Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals..” Journal of Chemical Theory and Computation, vol. 13, no. 9, Sept. 2017, pp. 4101–12. Epmc, doi:10.1021/acs.jctc.7b00321. Full Text
Ayers, Paul, and Weitao Yang. “Robert G. Parr (1921-2017)..” Angewandte Chemie (International Ed. in English), vol. 56, no. 36, Aug. 2017. Epmc, doi:10.1002/anie.201705477. Full Text
