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Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates

Paper Publications

[41] X. Zhang, Z. Wang, J. Gao*, and W. Liu*, Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5†, Phys. Chem. Chem. Phys. 2020, 22, 8699-8712.
[42] W. Zou*, G. Guo, B. Suo, and W. Liu*, Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Imp..., J. Chem. Theory Comput. 2020, 16, 1541−1554.
[43] Y. Zhang*, B. Suo*, Z. Wang*, N.Zhang, Z. Li*, Y. Lei*, W. Zou*, J. Gao*, D. Peng, Z. Pu, Y. Xiao*, Q. Sun*, F. Wang*, Y. Ma*, X. Wang, Y. Guo, and W. Liu*, BDF: A relativistic electronic structure program package, J. Chem. Phys. 2020, 152, 064113.
[44] C. Wu, H. Chen, N. Corrigan, K. Jung, X. Kan, Z. Li, W. Liu*, J. Xu*, and C. Boyer*, Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Lig..., J. Am. Chem. Soc. 2019, 141, 8207-8220.
[45] Minghong Yuan, Yong Zhang, Zhi Qu, yunlong xiao, and wenjian liu, Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules, J. Chem. Phys. 2019, 150, 154113.
[46] C. Huang and W. Liu*, iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT, J. Comput. Chem. 2019, 40, 1023-1037.
[47] W. Liu* and Y. Xiao, Relativistic time-dependent density functional theories, Chem. Soc. Rev. 2018, 47, 4481-4509.
[48] W. Liu* and Z. Yang, Special Issue: 13th National Quantum Chemistry Congress (NQCC) of China (June 8-11, 2017, Dalian), Mol. Phys. 2018, 116, 753-754.
[49] Z. Cao, Z. Li*, F. Wang*, and W. Liu*, Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-mo..., Phys. Chem. Chem. Phys. 2017, 19, 3713-3721.
[50] C. Huang, W. Liu*, Y. Xiao, and M. Hoffmann, iVI: an iterative vector interaction method for large eigenvalue problems, J. Comput. Chem. 2017, 38, 2481-2499.

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