Weitao Yang

Image of Weitao Yang

Professor of Chemistry

Contact Information:
Education:
February 1978 - February 1982 BS degree in Chemistry, Peking University, Beijing China August 1982 - September 1986 Ph.D. degree in Chemistry, under the direction of Professor Robert G. Parr, University of North Carolina, Chapel Hill. Disser
Research Interests:
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.
Recent Publications: (More Publications)
    • J. Contreras-Garcia, E. R. Johnson, S. Keinan, R. Chaudret, J. P. Piquemal, D. N. Beratan, and W. T. Yang, Nciplot: A program for plotting noncovalent interaction regions., Journal of Chemical Theory and Computation no. 7 (2011), pp. 625-632
    • J. Contreras-Garcia, W. T. Yang, and E. R. Johnson, Analysis of hydrogen-bond interaction potentials from the electron density: Integration of noncovalent interaction regions., Journal of Physical Chemistry A no. 115 (2011), pp. 12983-12990
    • G. L. Cui and W. T. Yang, Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method, Journal of Chemical Physics no. 134 (2011), pp. 204115
    • D. H. Ess, E. R. Johnson, X. Q. Hu, and W. T. Yang, Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory, Journal of Physical Chemistry A no. 115 (2011), pp. 76-83
    • X. Q. Hu, H. Hu, J. A. Melvin, K. W. Clancy, D. G. McCafferty, and W. T. Yang, Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: A qm/mm simulation, Journal of the American Chemical Society no. 133 (2011), pp. 478-485

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