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
Phone: 
(919) 660-1562

Overview

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

Selected Grants

The Divide and Conquer Density Functional Approach for Large Molecules and for Molecules on Surface awarded by National Science Foundation (Principal Investigator). 1995 to 1998

The Divide-and-Conquer Density Functional Approach for Large Molecules and for Molecules on Surfaces awarded by National Science Foundation (Principal Investigator). 1995 to 1997

The Divide and Conquer Density Functional Approach for Large Molecules and for Molecules on Surfaces awarded by National Science Foundation (Principal Investigator). 1995 to 1997

Quantum Molecular Modeling with Massively Parallel Computers: A Divide-and-Conquer Approach awarded by Environmental Protection Agency (Principal Investigator). 1993 to 1996

Applying Density-Functional Theory to Large Molecules: Theoretical and Computational Development awarded by National Science Foundation (Principal Investigator). 1991 to 1993

Pages

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

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, p. 134105. Epmc, doi:10.1063/1.4994827. Full Text

Pages