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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
扫描关注
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[1]
X. Wang, J. Jin, C. Chen, Z. Wang*, Y. Lei*, X. Huang*, Y. Guo*, and W. Liu,
Mechanistic understanding of room temperature phosphorescence in pure organic host–guest systems: efficient emission of molecules lacking n-p*states,
J. Mater. Chem. C
2025,
DOI: 10.1039/d5tc03334a.
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[2]
X. Bai, Y. Wang, W. Yang, Q. Xu*, and W. Liu,
Magnetic topological Weyl fermions in half-metallic In2CoSe4,
J. Phys.: Condens. Matter
2025,
37,
115701.
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[3]
Y. Liu, R. Wang, H. Wang*, and W. Liu,
Unbinding Dynamics of Large HIV Non-Nucleoside Reverse Transcriptase Inhibitors Revealed by Atomistic Milestoning Simulations,
J. Phys. Chem. B
2025,
https://doi.org/10.1021/acs.jpcb.5c04843.
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[4]
B. Wang, S. Luo, Z. Wang*, and W. Liu*,
O1NumHess: A Fast and Accurate Seminumerical Hessian Algorithm Using Only O(1) Gradients,
J. Chem. Theory Comput.
2025,
21,
10893−10909.
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[5]
H. Liu, S. Guan, Z. Wang, Z. Zhou*, Z. Qu*, and W. Liu*,
Machine Learned Fock Matrix,
JACS Au
2025,
5,
5698-5706.
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[6]
B. Wang, X. Liu, Z. L. Wang*, C. Wu*, Z. K. Wang*, and W. Liu,
Structural Origin of the Fast Polymerization Rates and Monomer Universality of Pyrazole-Based Photoiniferters,
Molecules
2025,
30,
3687.
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[7]
N. Zhang, Q. Wang, and W. Liu*,
MetaWave:A Platform for Unified Implementation of Nonrelativistic and Relativistic Wave Functions,
J. Phys. Chem. A
2025,
129,
5170-5188.
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[8]
Y. Wang, W. Yang, W. Shi, W. Liu*, and Q. Xu*,
Exhaustive screening of high-fold degenerate topological semimetal with chiral structure,
npj Computational Materials
2025,
11,
120.
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[9]
X. He, W. Liu*, and S. Liu*,
Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and Noncovalent Interactions,
ChemPhysChem
2025,
26,
10.1002/cphc.202401068.
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[10]
X. Ji, H. Wang*, and W. Liu,
Experiment-Guided Refinement of Milestoning Network,
J. Chem. Theory Comput.
2025,
21,
1078-1088.
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[11]
Y. Song, N. Zhang, Y. Lei, Y. Guo, and W. Liu*,
QUEST#4X:AnExtensionofQUEST#4forBenchmarking Multireference Wave Function Methods,
J. Chem. Theory Comput.
2025,
21,
1119-1135.
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[12]
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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[13]
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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[14]
Y. Lei*, Y. Guo, B. Suo, and W. Liu*,
SDSPT2s:SDSPT2 with Selection,
J. Chem. Theory Comput.
2025,
21,
1259-1275.
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[15]
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.
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[16]
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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[17]
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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[18]
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.
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[19]
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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[20]
W. Liu*,
Unified construction of relativistic Hamiltonians,
J. Chem. Phys.
2024,
160,
084111.