Ph.D., University of North Carolina at Chapel Hill 1986
B.S., Peking University (China) 1982
Zhang, D, 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 (October 3, 2017): 1-8. Full Text
Peng, D, Li, S, Peng, L, Gu, FL, and Yang, W. "Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals." Journal of chemical theory and computation 13.9 (September 2017): 4101-4112. Full Text
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
Zhang, D, and Yang, W. "Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation." The Journal of chemical physics 145.14 (October 2016): 144105-. 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. "Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization." February 2016. Full Text
Scholl, ZN, Li, Q, Yang, W, and Marszalek, P. "Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S." February 2016. Full Text
Wang, W, Li, Z, and Yang, W. "Angular momentum dependent field emission energy distribution." August 26, 2015. Full Text
Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.
Yang, W. "Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation." September 8, 2013.
Scholl, ZN, Yang, W, and Marszalek, PE. "Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions." January 29, 2013. Full Text
Yang, W. "Progress in exchange-correlation energy functionals." August 28, 2011.
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.
Yang, WT, Lu, ZY, and Wang, ML. "Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations." August 22, 2004.