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.
Ph.D., University of North Carolina - Chapel Hill 1986
B.S., Peking University (China) 1982
Su, Neil Qiang, et al. “Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.” The Journal of Physical Chemistry. A, vol. 118, no. 39, Oct. 2014, pp. 9201–11. Epmc, doi:10.1021/jp5029992. Full Text
Yang, Yang, et al. “Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.” The Journal of Chemical Physics, vol. 141, no. 12, AIP Publishing, Sept. 2014, pp. 124104–124104. Crossref, doi:10.1063/1.4895792. Full Text
Li, Y., et al. “Shifting electronic structure by inherent tension in molecular bottlebrushes with polythiophene backbones.” Acs Macro Letters, vol. 3, no. 8, Aug. 2014, pp. 738–42. Scopus, doi:10.1021/mz5003323. Full Text
Shenvi, Neil, et al. “Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).” The Journal of Chemical Physics, vol. 141, no. 2, July 2014, p. 024119. Epmc, doi:10.1063/1.4886584. Full Text
Chaudret, Robin, et al. “Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation.” Journal of Chemical Theory and Computation, vol. 10, no. 5, May 2014, pp. 1900–09. Epmc, doi:10.1021/ct4006135. Full Text
van Aggelen, Helen, et al. “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.” The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A511. Epmc, doi:10.1063/1.4865816. Full Text
Peng, Degao, et al. “Linear-response time-dependent density-functional theory with pairing fields.” The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A522. Epmc, doi:10.1063/1.4867540. Full Text
Yang, Weitao. “Preface: Special topic on advances in density functional theory.” The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A101. Epmc, doi:10.1063/1.4872309. Full Text
Yu, Y., et al. “Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.” Nano Letters, vol. 14, no. 2, Feb. 2014, pp. 553–58. Scopus, doi:10.1021/nl403620g. Full Text
Franks, Andrew T., et al. “Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties.” Inorganic Chemistry, vol. 53, no. 3, Feb. 2014, pp. 1397–405. Epmc, doi:10.1021/ic402221x. Full Text
