Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



Ph.D., University of North Carolina - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Zhang, Pan, et al. “Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding Pathway.Biophysical Journal, Oct. 2020. Epmc, doi:10.1016/j.bpj.2020.10.023. Full Text

Pang, Haoran, et al. “Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase.J Am Chem Soc, vol. 142, no. 20, May 2020, pp. 9314–26. Pubmed, doi:10.1021/jacs.0c01200. Full Text

Jin, Ye, et al. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.The Journal of Physical Chemistry. B, vol. 124, no. 16, Apr. 2020, pp. 3428–35. Epmc, doi:10.1021/acs.jpcb.0c03112. Full Text

Su, Neil Qiang, et al. “Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach.The Journal of Physical Chemistry Letters, vol. 11, no. 4, Feb. 2020, pp. 1528–35. Epmc, doi:10.1021/acs.jpclett.9b03888. Full Text

Li, Guoqing, et al. “Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt.Acs Nano, vol. 14, no. 2, Feb. 2020, pp. 1707–14. Epmc, doi:10.1021/acsnano.9b07324. Full Text

Yao, Y., et al. “1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes.” Organic Chemistry Frontiers, vol. 6, no. 19, Oct. 2019, pp. 3360–64. Scopus, doi:10.1039/c9qo00660e. Full Text

Mei, Yuncai, and Weitao Yang. “Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.The Journal of Physical Chemistry Letters, vol. 10, no. 10, May 2019, pp. 2538–45. Epmc, doi:10.1021/acs.jpclett.9b00712. Full Text

Yao, Y., et al. “Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water.” Asian Journal of Organic Chemistry, vol. 8, no. 4, Apr. 2019, pp. 506–13. Scopus, doi:10.1002/ajoc.201900033. Full Text

Jin, Ye, and Weitao Yang. “Excitation Energies from the Single-Particle Green's Function with the GW Approximation.The Journal of Physical Chemistry. A, vol. 123, no. 14, Apr. 2019, pp. 3199–204. Epmc, doi:10.1021/acs.jpca.9b02379. Full Text


Andrés Cisneros, G., and W. Yang. “Comparison of reaction barriers in energy and free energy for enzyme catalysis.” Challenges and Advances in Computational Chemistry and Physics, vol. 7, 2009, pp. 57–78. Scopus, doi:10.1007/978-1-4020-9956-4_3. Full Text

Scholl, Zackary N., et al. “Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S.” Biophysical Journal, vol. 110, no. 3, Elsevier BV, 2016, pp. 393a-393a. Crossref, doi:10.1016/j.bpj.2015.11.2122. Full Text

Scholl, Zackary N., et al. “Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization.” Biophysical Journal, vol. 110, no. 3, Elsevier BV, 2016, pp. 392a-393a. Crossref, doi:10.1016/j.bpj.2015.11.2121. Full Text

Wang, W., et al. “Angular momentum dependent field emission energy distribution.” Ivnc 2015  Technical Digest: 28th International Vacuum Nanoelectronics Conference, 2015, pp. 30–31. Scopus, doi:10.1109/IVNC.2015.7225519. Full Text

Scholl, Zackary N., et al. “N-terminal Domain Of Luciferase Controls Misfolding Avoidance.” Protein Science, vol. 23, WILEY-BLACKWELL, 2014, pp. 249–249.

Yang, Weitao. “Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation.” Abstracts of Papers of the American Chemical Society, vol. 246, AMER CHEMICAL SOC, 2013.

Scholl, Zackary N., et al. “Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions.” Biophysical Journal, vol. 104, no. 2, Elsevier BV, 2013, pp. 512a-512a. Crossref, doi:10.1016/j.bpj.2012.11.2827. Full Text

Yang, Weitao. “Progress in exchange-correlation energy functionals.” Abstracts of Papers of the American Chemical Society, vol. 242, AMER CHEMICAL SOC, 2011.

Rinderspacher, B. Christopher, et al. “CINF 71-Inverse design of host-guest complexes in competitive binding problems.” Abstracts of Papers of the American Chemical Society, vol. 236, AMER CHEMICAL SOC, 2008.

Cohen, Aron J., et al. “COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism.” Abstracts of Papers of the American Chemical Society, vol. 234, AMER CHEMICAL SOC, 2007.

Yang, W. T., et al. “Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations.” Abstracts of Papers of the American Chemical Society, vol. 228, AMER CHEMICAL SOC, 2004, pp. U247–U247.