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 - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Lee, T. S., et al. “Linear-scaling semiempirical quantum calculations for macromolecules.” Journal of Chemical Physics, vol. 105, no. 7, Aug. 1996, pp. 2744–50. Scopus, doi:10.1063/1.472136. Full Text

Ni, H., et al. “Density-functional study of the geometries, stabilities, and bond energies of group III-V (13-15) four-membered-ring compounds.” Journal of the American Chemical Society, vol. 118, no. 24, June 1996, pp. 5732–36. Scopus, doi:10.1021/ja951706+. Full Text

Pérez-Jordá, J. M., and W. Yang. “A concise redefinition of the solid spherical harmonics and its use in fast multipole methods.” Journal of Chemical Physics, vol. 104, no. 20, May 1996, pp. 8003–06. Scopus, doi:10.1063/1.471517. Full Text

Zhu, T., et al. “Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach.Physical Review. B, Condensed Matter, vol. 53, no. 19, May 1996, pp. 12713–24. Epmc, doi:10.1103/physrevb.53.12713. Full Text

York, D. M., and W. Yang. “A chemical potential equalization method for molecular simulations.” Journal of Chemical Physics, vol. 104, no. 1, Jan. 1996, pp. 159–72. Scopus, doi:10.1063/1.470886. Full Text

Pérez-Jordá, J. M., and W. Yang. “A simple O(N log N) algorithm for the rapid evaluation of particle-particle interactions.” Chemical Physics Letters, vol. 247, no. 4–6, Dec. 1995, pp. 484–90. Scopus, doi:10.1016/S0009-2614(95)01235-4. Full Text

Pérez-Jorda, J. M., and W. Yang. “An algorithm for 3D numerical integration that scales linearly with the size of the molecule.” Chemical Physics Letters, vol. 241, no. 4, July 1995, pp. 469–76. Scopus, doi:10.1016/0009-2614(95)00665-Q. Full Text

Wei, P., and W. Yang. “Structure and stability of molybdenum carbide clusters (MoC4)n (n=1 to 4) and their anions.Physical Review. B, Condensed Matter, vol. 51, no. 11, Mar. 1995, pp. 7224–30. Epmc, doi:10.1103/physrevb.51.7224. 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

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