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Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates

Paper Publications

[61] Z. Li* and W. Liu*, Spin separation of relativistic Hamiltonians, chapter 13 in Handbook of Relativistic Quantum Chem..., ed. W. Liu (Springer, Berlin, 2017) 2017, 441-447.
[62] H. Li, W. Liu*, and B. Suo, Localization of open-shell molecular orbitals via least change from fragments to molecule, J. Chem. Phys. 2017, 146, 104104.
[63] W. Liu* and M. R. Hoffmann*, iCI: Iterative CI toward full CI, J. Chem. Theory Comput. 2016, 12, 1169-1178.
[64] W. Liu*, Big picture of relativistic molecular quantum mechanics, Nat. Sci. Rev. 2016, 3, 204-221.
[65] R. Zhao, Y. Xiao, Y. Zhang, and W. Liu*, Exact two-component relativistic energy band theory and application, J. Chem. Phys. 2016, 144, 044105.
[66] Z. Li* and W. Liu*, Critical assessment of TD-DFT for excited states of open-shell systems: II. Doublet-quartet trans..., J. Chem. Theory Comput. 2016, 12, 2517-2527.
[67] Z. Li* and W. Liu*, Critical assessment of TD-DFT for excited states of open-shell systems: I. Doublet-doublet transi..., J. Chem. Theory Comput. 2016, 12, 238-260.
[68] X. Yuan, W. Zhang, L. Xie, J. Ma*, W. Huang, and W. Liu*, Role of planar conformations in aggregation induced spectral shifts of supermolecular oligofluore..., J. Phys. Chem. 2015, 119, 10316-10333.
[69] P. Cassam-Chenai*, B. Suo, and W. Liu*, Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus ..., Phys. Rev. 2015, 92, 012502.
[70] Z. Li, B. Suo, and W. Liu*, First order nonadiabatic coupling matrix elements between excited states: Implementation and appl..., J. Chem. Phys. 2014, 141, 244105.

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