Weitao Yang

Weitao Yang

Philip Handler Professor of Chemistry

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1562


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 at Chapel Hill 1986

  • B.S., Peking University (China) 1982

Selected Grants

Molecular Mechanisms of Spontaneous and Hsp70-assisted Renaturation of Misfolded Proteins awarded by National Science Foundation (Co-Principal Investigator). 2018 to 2021

Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health (Mentor). 2005 to 2021

Center for Complex Materials from First Principles (CCM) awarded by Temple University (Principal Investigator). 2018 to 2020

Localized Orbital Scaling Correction for Periodic Systems awarded by Molecular Sciences Software Institute (Principal Investigator). 2018 to 2019

Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2019

Vectorial Folding of Large, Multidomain Proteins awarded by National Science Foundation (Co-Principal Investigator). 2015 to 2018

Center for the Computational Design of Functional Layered Materials awarded by Temple University (Principal Investigator). 2014 to 2018

Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2006 to 2018

Theory Assisted Library and Inverse Design for Materials Optimization awarded by Samsung Electronics Co., Ltd. (Co Investigator). 2013 to 2016

Structural Biology and Biophysics Training Program awarded by National Institutes of Health (Mentor). 1994 to 2015


Su, NQ, Li, C, and Yang, W. "Describing strong correlation with fractional-spin correction in density functional theory." Proceedings of the National Academy of Sciences of the United States of America 115.39 (September 10, 2018): 9678-9683. Full Text

Shen, L, Zeng, X, Hu, H, Hu, X, and Yang, W. "Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants." Journal of Chemical Theory and Computation 14.9 (September 2018): 4948-4957. Full Text

Sutton, C, Yang, Y, Zhang, D, and Yang, W. "Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems." The Journal of Physical Chemistry Letters 9.14 (July 6, 2018): 4029-4036. Full Text

Wang, H, and Yang, W. "Force Field for Water Based on Neural Network." The Journal of Physical Chemistry Letters 9.12 (June 4, 2018): 3232-3240. Full Text

Al-Saadon, R, Sutton, C, and Yang, W. "Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation." Journal of Chemical Theory and Computation 14.6 (June 2018): 3196-3204. Full Text

Zhang, DD, Yang, X, Zheng, X, and Yang, W. "Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies." Molecular Physics 116.7-8 (April 18, 2018): 927-934. Full Text

Contreras-García, J, and Yang, W. "Perspective: Chemical information encoded in electron density." Wuli Huaxue Xuebao/ Acta Physico Chimica Sinica 34.6 (March 20, 2018): 567-580. Full Text

Li, C, Zheng, X, Su, NQ, and Yang, W. "Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations." National Science Review 5.2 (March 1, 2018): 203-215. Full Text

Zhang, X, Li, X, Reish, ME, Zhang, D, Su, NQ, Gutiérrez, Y, Moreno, F, Yang, W, Everitt, HO, and Liu, J. "Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects." Nano Letters 18.3 (March 2018): 1714-1723. Full Text

Shen, L, and Yang, W. "Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks." Journal of Chemical Theory and Computation 14.3 (March 2018): 1442-1455. Full Text


Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.

Rinderspacher, BC, Beratan, DN, and Yang, W. "CINF 71-Inverse design of host-guest complexes in competitive binding problems." August 17, 2008.

Cohen, AJ, Mori-Sanchez, P, Heaton-Burgess, T, Bulat, FA, and Yang, W. "COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism." August 19, 2007.