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
Mei, Yuncai, and Weitao Yang. “Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.” The Journal of Physical Chemistry Letters, vol. 10, no. 10, May 2019, pp. 2538–45. Epmc, doi:10.1021/acs.jpclett.9b00712. Full Text
Yao, Y., et al. “Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water.” Asian Journal of Organic Chemistry, vol. 8, no. 4, Apr. 2019, pp. 506–13. Scopus, doi:10.1002/ajoc.201900033. Full Text
Jin, Ye, and Weitao Yang. “Excitation Energies from the Single-Particle Green's Function with the GW Approximation.” The Journal of Physical Chemistry. A, vol. 123, no. 14, Apr. 2019, pp. 3199–204. Epmc, doi:10.1021/acs.jpca.9b02379. Full Text
Mei, Yuncai, and Weitao Yang. “Charge transfer excitation energies from ground state density functional theory calculations.” The Journal of Chemical Physics, vol. 150, no. 14, Apr. 2019, p. 144109. Epmc, doi:10.1063/1.5087883. Full Text
Jin, Ye, et al. “Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation.” The Journal of Physical Chemistry Letters, vol. 10, no. 3, Feb. 2019, pp. 447–52. Epmc, doi:10.1021/acs.jpclett.8b03337. Full Text
Wang, Hao, and Weitao Yang. “Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.” Journal of Chemical Theory and Computation, vol. 15, no. 2, Feb. 2019, pp. 1409–17. Epmc, doi:10.1021/acs.jctc.8b00895. Full Text
Zhang, Pan, et al. “Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.” The Journal of Physical Chemistry. B, vol. 123, no. 4, Jan. 2019, pp. 901–08. Epmc, doi:10.1021/acs.jpcb.8b11905. Full Text
Mei, Yuncai, et al. “Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.” The Journal of Physical Chemistry. A, vol. 123, no. 3, Jan. 2019, pp. 666–73. Epmc, doi:10.1021/acs.jpca.8b10380. Full Text
Mondal, Manas, et al. “Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase.” Journal of Chemical Theory and Computation, vol. 14, no. 12, Dec. 2018, pp. 6679–89. Epmc, doi:10.1021/acs.jctc.8b00732. Full Text
Pinter, B., et al. “Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation.” European Physical Journal B, vol. 91, no. 11, Nov. 2018. Scopus, doi:10.1140/epjb/e2018-90169-6. Full Text
