Personal Information
Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates
Paper Publications
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[1]
C. Liu,
N. Zhang,
and W. Liu*,
PASPT2: A Size-Extensive and Size-Consistent Partial-Active-Space Multistate Multireference Secon...,
PrecisionChem.
https://doi.org/10.1021/prechem.5c00408.
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[2]
H. Xie,
Z. Qu*,
H. Liu,
Z. Zhou,
and W. Liu,
Theoretical investigation of the excited-state dynamics in the CH4 + O(3P) → CH3 + OH reaction,
J. Chem. Phys.
2026,
164,
034107.
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[3]
X. He,
W. Liu*,
P. Ayers*,
and S. Liu*,
Distinguishing Aromaticity from Antiaromaticity with Information- Theoretic and Energetic Informa...,
J. Phys. Chem. A
2025,
129,
11820−11833.
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[4]
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...,
J. Mater. Chem. C
2026,
14,
1236–1243.
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[5]
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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[6]
Y. Liu,
R. Wang,
H. Wang*,
and W. Liu,
Unbinding Dynamics of Large HIV Non-Nucleoside Reverse Transcriptase Inhibitors Revealed by Atomi...,
J. Phys. Chem. B
2025,
129,
12076–12086.
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[7]
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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[8]
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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[9]
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 Pho...,
Molecules
2025,
30,
3687.
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[10]
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.