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

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

Conformations of Polysaccharides and Nucleic Acids by Single Molecule Force Spectroscopy awarded by National Science Foundation (Co-Principal Investigator). 2007 to 2011


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

Yang, Y, Davidson, ER, and Yang, W. "Nature of ground and electronic excited states of higher acenes." Proceedings of the National Academy of Sciences of the United States of America 113.35 (August 15, 2016): E5098-E5107. Full Text

Scholl, ZN, Li, Q, Yang, W, and Marszalek, PE. "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 291.35 (August 2016): 18263-18275. Full Text

Yang, Y, Shen, L, Zhang, D, and Yang, W. "Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations." The journal of physical chemistry letters 7.13 (July 2016): 2407-2411. Full Text

Wang, H, and Yang, W. "Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory." The Journal of chemical physics 144.22 (June 2016): 224107-. Full Text

Yang, Y, Burke, K, and Yang, W. "Accurate atomic quantum defects from particle–particle random phase approximation." Molecular Physics 114.7-8 (April 17, 2016): 1189-1198. Full Text

Rupakheti, C, Al-Saadon, R, Zhang, Y, Virshup, AM, Zhang, P, Yang, W, and Beratan, DN. "Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes." Journal of chemical theory and computation 12.4 (April 2016): 1942-1952. Full Text

Li, C, Lu, J, and Yang, W. "Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals." The Journal of chemical physics 143.22 (December 2015): 224110-. 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.