Weitao Yang

Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences

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

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

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

Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2018

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

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

Center for the Computational Design of Functional Layered Materials awarded by Temple University (Principal Investigator). 2014 to 2017

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

Vectorial Folding of Protiens and Nascent Polypeptide Chains by AFM and Computer Simulations awarded by National Science Foundation (Co Investigator). 2011 to 2014

Theory and Design of Molecular Electronics for Sensor Applications awarded by Office of Naval Research (Principal Investigator). 2009 to 2014


Chen, Z, Zhang, D, Jin, Y, Yang, Y, Su, NQ, and Yang, W. "Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States." The journal of physical chemistry letters 8.18 (September 2017): 4479-4485. Full Text

Zhang, D, Su, NQ, and Yang, W. "Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation." The journal of physical chemistry letters 8.14 (July 2017): 3223-3227. Full Text

Li, C, Lu, J, and Yang, W. "On extending Kohn-Sham density functionals to systems with fractional number of electrons." The Journal of Chemical Physics 146.21 (June 2017): 214109-. Full Text

Scholl, ZN, Yang, W, and Marszalek, PE. "Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase." Biophysical journal 112.9 (May 2017): 1829-1840. Full Text

Zhang, X, Li, X, Zhang, D, Su, NQ, Yang, W, Everitt, HO, and Liu, J. "Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation." Nature communications 8 (February 23, 2017): 14542-. Full Text Open Access Copy

Li, G, Zhang, D, Qiao, Q, Yu, Y, Peterson, D, Zafar, A, Kumar, R, Curtarolo, S, Hunte, F, Shannon, S, Zhu, Y, Yang, W, and Cao, L. "All The Catalytic Active Sites of MoS2 for Hydrogen Evolution." Journal of the American Chemical Society 138.51 (December 15, 2016): 16632-16638. Full Text

Shen, L, Wu, J, and Yang, W. "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks." Journal of chemical theory and computation (September 2016).


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.