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

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

Su, Neil Qiang, et al. “Describing strong correlation with fractional-spin correction in density functional theory.Proceedings of the National Academy of Sciences of the United States of America, vol. 115, no. 39, Sept. 2018, pp. 9678–83. Epmc, doi:10.1073/pnas.1807095115. Full Text

Shen, Lin, et al. “Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.Journal of Chemical Theory and Computation, vol. 14, no. 9, Sept. 2018, pp. 4948–57. Epmc, doi:10.1021/acs.jctc.8b00403. Full Text

Sutton, Christopher, et al. “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems.The Journal of Physical Chemistry Letters, vol. 9, no. 14, July 2018, pp. 4029–36. Epmc, doi:10.1021/acs.jpclett.8b01366. Full Text

Wang, Hao, and Weitao Yang. “Force Field for Water Based on Neural Network.The Journal of Physical Chemistry Letters, vol. 9, no. 12, June 2018, pp. 3232–40. Epmc, doi:10.1021/acs.jpclett.8b01131. Full Text

Al-Saadon, Rachael, et al. “Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.Journal of Chemical Theory and Computation, vol. 14, no. 6, June 2018, pp. 3196–204. Epmc, doi:10.1021/acs.jctc.8b00153. Full Text

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