Philip Handler Distinguished Professor of Chemistry
Professor of Chemistry
Professor in the Department of Physics (Secondary)
Faculty Network Member of The Energy Initiative
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.
Acker, J. C., et al. “Serial in vivo observations of cerebral vasculature after treatment with a large single fraction of radiation.” Radiat Res, vol. 149, no. 4, Apr. 1998, pp. 350–59.
Lewis, J. P., et al. “Quantum mechanical methods for large biomolecular systems: Applications in the study of the cytidine deaminase enzyme.” Biophysical Journal, vol. 74, no. 2, BIOPHYSICAL SOCIETY, Feb. 1998, pp. A132–A132.
Pérez-Jordá, J. M., and W. Yang. “On the scaling of multipole methods for particle-particle interactions.” Chemical Physics Letters, vol. 282, no. 1, Jan. 1998, pp. 71–78. Scopus, doi:10.1016/S0009-2614(97)01153-6. Full Text
York, D. M., et al. “Quantum mechanical treatment of biological macromolecules in solution using linear-scaling electronic structure methods.” Physical Review Letters, vol. 80, no. 22, Jan. 1998, pp. 5011–14. Scopus, doi:10.1103/PhysRevLett.80.5011. Full Text
Zhang, Y., and W. Yang. “Comment on “generalized gradient approximation made simple”.” Physical Review Letters, vol. 80, no. 4, Jan. 1998, p. 890. Scopus, doi:10.1103/PhysRevLett.80.890. Full Text
Yang, Weitao, et al. “Symposium on density functional and applications (part 1 of ii) - introduction.” Int. J. Quantum Chem., vol. 69, 1998.
Lee, T. S., and W. Yang. “Frozen density matrix approach for electronic structure calculations.” International Journal of Quantum Chemistry, vol. 69, no. 3, Jan. 1998, pp. 397–404. Scopus, doi:10.1002/(sici)1097-461x(1998)69:3<397::aid-qua17>3.0.co;2-%23. Full Text
Lee, T. S., et al. “Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach.” Computational Materials Science, vol. 12, no. 3, Jan. 1998, pp. 259–77. Scopus, doi:10.1016/S0927-0256(98)00029-9. Full Text
Zhang, Y., et al. “Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional.” Journal of Chemical Physics, vol. 107, no. 19, Nov. 1997, pp. 7921–25. Scopus, doi:10.1063/1.475105. Full Text
Pan, W., et al. “First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface.” Journal of Chemical Physics, vol. 107, no. 10, Sept. 1997, pp. 3981–85. Scopus, doi:10.1063/1.474753. Full Text