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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
所在单位：光学高等研究中心
入职时间：2018-12
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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[21]
杨惠娟, 朱倚天, 郭阳, and 刘文剑*,
YbO 电子结构的高精度从头算理论研究,
科学通报
2025,
70,
5871–5879.
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[22]
Y. Zhang, R. Lei, B. Suo*, and W. Liu*,
Accelerating Fock Build via Hybrid Analytical-Numerical Integration,
J. Phys. Chem. A.
2025,
129,
1492-1503.
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[23]
Y. Lei*, Y. Guo, B. Suo, and W. Liu*,
SDSPT2s:SDSPT2 with Selection,
J. Chem. Theory Comput.
2025,
21,
1259-1275.
-
[24]
N. Zhang and W. Liu*,
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase,
J. Chem. Theory Comput.
2024,
20,
9003-9017.
-
[25]
X. He, T. Lu, C. Rong, W. Liu*, P. Ayers*, and S. Liu*,
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties,
J. Chem. Theory Comput.
2024,
20,
6049-6061.
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[26]
R. Wang, X. Ji*, H. Wang*, and W. Liu,
Kinetic Network in Milestoning: Clustering, Reduction, and Transition Path Analysis,
J. Chem. Theory Comput.
2024,
20,
5439-5450.
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[27]
Z. Wang, Z. Zhang, C. Wu*, Z. Wang*, and W. Liu*,
Pushing the Limit of Photo-Controlled Polymerization:Hyperchromic and Bathochromic Effects,
Molecules
2024,
29,
2377.
-
[28]
W. Liu*,
Comment on “Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory” [J. Chem. Phys. 159, 054105 (2023)],
J. Chem. Phys.
2024,
160,
187101.
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[29]
W. Liu*,
Unified construction of relativistic Hamiltonians,
J. Chem. Phys.
2024,
160,
084111.
-
[30]
X. He, M. Li, Ch. R, D. Zh, W. Liu, P. Ayers, and Sh. Liu*,
Some Recent Advances in Density-Based Reactivity Theory,
J. Phys. Chem. A
2024,
1183-1196.
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[31]
Z. Wang, C. Wu*, and W. Liu*,
Toward the Rational Design of Organic Catalysts for Organocatalysed Atom Transfer Radical Polymerisation,
Polymers
2024,
16,
323.
-
[32]
W. Liu*,
Perspective: Simultaneous treatment of relativity, correlation, and QED,
WIREs Comput Mol Sci.
2023,
13,
e1652.
-
[33]
X. Ji, R. Wang, H. Wang*, and W. Liu,
On committor functions in milestoning,
J. Chem. Phys.
2023,
159,
244115.
-
[34]
L. Ye, H. Wang, Y. Zhang, Y. Xiao, and W. Liu*,
Real-Time Time-Dependent Density Functional Theories With Large Time Step and Short Simulation Time,
in Comprehensive Computational Chemistry (Elsevier, 2023)
2023,
3,
229-257.
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[35]
X. Wang, C. Wu, Z. Wang*, and W. Liu*,
When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin,
Frontiers in Chemistry
2023,
11,
1259016.
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[36]
Y. Guo, N. Zhang, and W. Liu*,
SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin−Orbit Coupling,
J. Chem. Theory Comput.
2023,
19,
6668−6685.
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[37]
X. He, T. Lu, C. Rong, S. Liu*, P. Ayers*, and W. Liu*,
Topological analysis of information-theoretic quantities in density functional theory,
J. Chem. Phys.
2023,
159,
054112.
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[38]
R. Wang, R.Elber, W. Liu, and H. Wang*,
Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics,
J. Chem. Theory Comput.
2023,
19,
6816−6826.
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[39]
L. Ye, H. Wang*, Y. Zhang, and W. Liu*,
Self-adaptive real-time time-dependent density functional theory for x-ray absorptions,
J. Chem. Phys.
2022,
157,
074106.
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[40]
J. Li, C. Wu*, Y. Lei, and W. Liu*,
Tuning Catalyst-Free Photocontrolled Polymerization by Substitution: A Quantitative and Qualitative Interpretation,
J. Phys. Chem. Lett.
2022,
13,
3290-3296.