Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences
Office: 
5310 French Family Science Center, Durham, NC 27708
Phone: 
(919) 660-1562
Fax: 
(919) 660-1605

Overview

Education:

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

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

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

Zheng, X, Li, C, Zhang, D, and Yang, W. "Scaling correction approaches for reducing delocalization error in density functional approximations." Science China Chemistry 58.12 (December 2015): 1825-1844. Full Text

Yang, Y, Peng, D, Davidson, ER, and Yang, W. "Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation." The journal of physical chemistry. A 119.20 (May 2015): 4923-4932. Full Text

Zhang, D, Zheng, X, Li, C, and Yang, W. "Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory." The Journal of Chemical Physics 142.15 (April 2015): 154113-. Full Text

Li, S, Hu, L, Peng, L, Yang, W, and Gu, FL. "Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals." Journal of chemical theory and computation 11.3 (March 2015): 923-931. Full Text

Rupakheti, C, Virshup, A, Yang, W, and Beratan, DN. "Strategy to discover diverse optimal molecules in the small molecule universe." Journal of chemical information and modeling 55.3 (March 2015): 529-537. Full Text

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