Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
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

Lee, T. S., et al. “A new definition of atomic charges based on a variational principle for the electrostatic potential energy.” The Journal of Chemical Physics, vol. 102, no. 19, Jan. 1995, pp. 7549–56. Scopus, doi:10.1063/1.469086. Full Text

Yang, W., and T. S. Lee. “A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules.” The Journal of Chemical Physics, vol. 103, no. 13, Jan. 1995, pp. 5674–78. Scopus, doi:10.1063/1.470549. Full Text

York, D. M., et al. “Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics.” Journal of the American Chemical Society, vol. 117, no. 17, Jan. 1995, pp. 5001–02. Scopus, doi:10.1021/ja00122a034. Full Text

Zhao, Q., and W. Yang. “Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules.” The Journal of Chemical Physics, vol. 102, no. 24, Jan. 1995, pp. 9598–603. Scopus, doi:10.1063/1.468776. Full Text

Parr, R. G., and W. Yang. “Density-functional theory of the electronic structure of molecules..” Annual Review of Physical Chemistry, vol. 46, Jan. 1995, pp. 701–28. Epmc, doi:10.1146/annurev.pc.46.100195.003413. Full Text

Lu, J. P., and W. Yang. “Shape of large single- and multiple-shell fullerenes..” Physical Review. B, Condensed Matter, vol. 49, no. 16, Apr. 1994, pp. 11421–24. Epmc, doi:10.1103/physrevb.49.11421. Full Text

York, D., et al. “Density-functional calculations of the structure and stability of C240..” Physical Review. B, Condensed Matter, vol. 49, no. 12, Mar. 1994, pp. 8526–28. Epmc, doi:10.1103/physrevb.49.8526. Full Text

York, D., and W. Yang. “The fast Fourier Poisson method for calculating Ewald sums.” The Journal of Chemical Physics, vol. 101, no. 4, Jan. 1994, pp. 3298–300. Scopus, doi:10.1063/1.467576. Full Text

Zhu, T., and W. Yang. “Structure of the ammonia dimer studied by density functional theory.” International Journal of Quantum Chemistry, vol. 49, no. 5, Jan. 1994, pp. 613–23. Scopus, doi:10.1002/qua.560490507. Full Text

Bemish, R. J., et al. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics, vol. 99, no. 11, 1993, pp. 8585–98.

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