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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
出生日期：1966-03-14
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：Institute of Frontier and Interdiscipline Science
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
扫描关注
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[21]
Y. Song, Y. Guo, Y. Lei, N. Zhang, and W. Liu*,
The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking,
Topics in Current Chemistry.
2021,
379,
43.
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[22]
Z. Wang, C. Wu, and W. Liu*,
NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings,
Acc. Chem. Res.
2021,
54,
3288-3297.
-
[23]
Z. Wang and W. Liu *,
iOI: An Iterative Orbital Interaction Approach for Solving the SelfConsistent Field Problem,
J. Chem. Theory Comput.
2021,
17,
4831-4845.
-
[24]
R. Zhao, A. Grofe, Z. Wang, P. Bao, X. Chen*, W. Liu*, and J. Gao*,
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules,
J. Phys. Chem. Lett.
2021,
12,
7409-7417.
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[25]
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.
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[26]
C. Wu, J. Kenward, Y. Ma, W. Liu*, and B. Cyrille*,
Unravelling an oxygen-mediated reductive quenching pathway for photopolymerisation under long wavelengths,
NATURE COMMUNICATIONS
2021,
12,
478.
-
[27]
N. Zhang, M. Hoffmann, and W. Liu*,
Further Development of iCIPT2 for Strongly Correlated Electrons,
J. Chem. Theory Comput.
2021,
949-964.
-
[28]
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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[29]
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.
-
[30]
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.
-
[31]
W. Liu*,
Essentials of relativistic quantum chemistry,
J. Chem. Phys.
2020,
152,
180901.
-
[32]
N. Zhang, W. Liu*, and M. Hoffmann,
Iterative Configuration Interaction with Selection,
J. Chem. Theory Comput.
2020,
16,
2296-2316.
-
[33]
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.
-
[34]
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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[35]
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.
-
[36]
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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[37]
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.
-
[38]
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.
-
[39]
W. Liu* and Y. Xiao,
Relativistic time-dependent density functional theories,
Chem. Soc. Rev.
2018,
47,
4481-4509.
-
[40]
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.