Personal Information
Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates
Paper Publications
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[1]
N. Zhang*,
G. Song,
L. Qin*,
Y. Zhang*,
H. Wang*,
Y. Guo*,
Y. Lei*,
Z. Zhou*,
Q. Chen*,
Z. Qu*,
H. Ren*,
J. Gao*,
W. Zou*,
B. Suo*,
Z. Wang*,
and W. Liu*,
New features of BDF since 2020,
J. Chem. Phys.
2026,
165,
122501.
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[2]
X. L. Wang,
X. W. Wang,
Z. Wang*,
and W. Liu*,
Analytic First-Order Nonadiabatic Coupling Matrix Elements of Spin- Adapted Open-Shell Time-Depen...,
J. Chem. Theory Comput.
2026,
22,
9014-9038.
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[3]
W. Liu*,
On the Bottom-Up Construction of Many-Electron Relativistic QED Hamiltonian,
International Journal ofQuantum Chemistry
2026,
126:e70277,
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[4]
Y. Zhao,
H. Wang,
Y. Lei,
N. Zhang,
W. Liu*,
Z. Wang*,
and X. Zhang*,
Nuclear Quantum Effects Matter: Zero-Point Energy Governs the Chemoselectivity of Desaturation ov...,
ACS Catal.
2026,
16,
15378−15393.
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[5]
L. Ye,
H. Wang*,
Y. Zhang,
and W. Liu*,
AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for S...,
Journal of Computational Chemistry
2026,
47,
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[6]
Y. Wang,
H. Yu,
Q. Xu*,
and W. Liu,
Hydrogen evolution electrocatalysts in high-fold degenerate topological semimetals with chiral st...,
Communications Chemistry
2026,
9,
184.
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[7]
C. Liu,
N. Zhang,
and W. Liu*,
PASPT2: A Size-Extensive and Size-Consistent Partial-Active-Space Multistate Multireference Secon...,
Precis. Chem.
2026,
4,
997-1015.
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[8]
Q. Wang,
N. Zhang*,
and W. Liu*,
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase,
J. Chem. Theory Comput.
2026,
22,
3499-3515.
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[9]
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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[10]
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.