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个人信息Personal Information
教授 博士生导师 硕士生导师
性别：男
毕业院校：Peking University
学历：博士研究生毕业
学位：博士生
在职信息：在职
所在单位：光学高等研究中心
入职时间：2018-12-25
学科：理论与计算化学
办公地点：Room 314, Building K1, Qingdao Campus, Shandong University
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[41]
N. Zhang, M. Hoffmann, and W. Liu*,
Further Development of iCIPT2 for Strongly Correlated Electrons,
J. Chem. Theory Comput.
2021,
949-964.
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[42]
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.
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[43]
刘文剑*,
相对论量子化学的现状与未来,
中国科学：化学
2020,
50,
1672-1696.
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[44]
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.
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[45]
W. Liu*,
Essentials of relativistic quantum chemistry,
J. Chem. Phys.
2020,
152,
180901.
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[46]
N. Zhang, W. Liu*, and M. Hoffmann,
Iterative Configuration Interaction with Selection,
J. Chem. Theory Comput.
2020,
16,
2296-2316.
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[47]
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.
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[48]
W. Zou*, G. Guo, B. Suo, and W. Liu*,
Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications,
J. Chem. Theory Comput.
2020,
16,
1541−1554.
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[49]
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.
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[50]
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 Light Dual-Gated Polymerization,
J. Am. Chem. Soc.
2019,
141,
8207-8220.
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[51]
M. Yuan, Y. Zhang, Z. Qu, Y. Xiao*, and W. Liu*,
Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules,
J. Chem. Phys.
2019,
150,
154113.
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[52]
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.
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[53]
W. Liu* and Y. Xiao,
Relativistic time-dependent density functional theories,
Chem. Soc. Rev.
2018,
47,
4481-4509.
-
[54]
W. Liu* and Z. Yang,
Editorial for Special Issue: 13th National Quantum Chemistry Congress (NQCC) of China (June 8-11, 2017, Dalian),
Mol. Phys.
2018,
116,
753-754.
-
[55]
W. Liu*, F. Wang*, Z. Li*, and Z. Cao,
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements,
Phys. Chem. Chem. Phys.
2017,
19,
3713-3721.
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[56]
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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[57]
B. Suo*, K. Shen, Z. Li, and W. Liu*,
Performance of TD-DFT for excited states of open-shell transition metal compounds,
J. Phys. Chem. A
2017,
121,
3929-3942.
-
[58]
M. Hoffmann, W. Liu*, and Y. Lei,
Further development of SDSPT2 for strongly correlated electrons,
Mol. Phys.
2017,
115,
2696-2707.
-
[59]
W. Liu*, B. Suo, and P. Cassam-Chenai*,
A quantum chemical definition of electron-nucleus correlation,
Theor. Chem. Acc.
2017,
136,
52.
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[60]
J. Gao*, W. Liu, X. Chen, and A. Grofe,
Spin-multiplet components and energy splittings by multistate density functional theory,
J. Phys. Chem. Lett.
2017,
4838-4845.