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Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates

Paper Publications

[31] Y. Lei, B. Suo, and W. Liu*, iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces, J. Chem. Theory Comput. 2021, 17, 4846-4859.
[32] C. Wu, J. Kenward, Y. Ma, W. Liu*, and B. Cyrille*, Unravelling an oxygen-mediated reductive quenching pathway for photopolymerisation under long wav..., NATURE COMMUNICATIONS 2021, 12, 478.
[33] N. Zhang, M. Hoffmann, and W. Liu*, Further Development of iCIPT2 for Strongly Correlated Electrons, J. Chem. Theory Comput. 2021, 949-964.
[34] Z. Wang, Z. Li*, Y. Zhang, and W. Liu*, Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory, J. Chem. Phys. 2020, 153, 164109.
[35] 刘文剑*, Relativistic quantum chemistry: today and tomorrow, Sci Sin Chim 2020, 50, 1672-1696.
[36] J. Eriksen*, T. Anderson, J. Deustua, K. Ghanem, D. Hait, M. Hoffmann, S. Lee, D. Levine, I. Magoulas, J. Shen, N. Tubman, K. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi*, G. Chan*, M. Head-Gordon*, W. Liu*, P. Piecuch*, S. Sharma*, S. Ten-no*, C. Umrigar*, and J. Gauss*, The Ground State Electronic Energy of Benzene, J. Phys. Chem. Lett. 2020, 11, 8922-8929.
[37] W. Liu*, Essentials of relativistic quantum chemistry, J. Chem. Phys. 2020, 152, 180901.
[38] N. Zhang, W. Liu*, and M. Hoffmann, Iterative Configuration Interaction with Selection, J. Chem. Theory Comput. 2020, 16, 2296-2316.
[39] 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.
[40] 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.

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