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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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[81]
W. Liu* and J. Ma,
Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT,
Sci. China Chem.
2013,
56,
1263-1266.
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[82]
Y. Xiao and W. Liu*,
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules,
J. Chem. Phys.
2013,
139,
034113.
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[83]
Y. Xiao and W. Liu*,
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor,
J. Chem. Phys.
2013,
138,
134104.
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[84]
Z. Li, B. Suo, Y. Zhang, Y. Xiao, and W. Liu*,
Combining spin-adapted open-shell TD-DFT with spin-orbit coupling,
Mol. Phys.
2013,
111,
3741-3755.
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[85]
W. Liu*, F. Wang, and L. Li,
The Beijing density functional (BDF) program package: Methodologies and applications,
J. Theor. Comput. Chem.
2013,
2,
257-272.
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[86]
Z. Shuai*, W. Liu, W. Liang, Q. Shi, and H. Chen,
Theoretical study of the low-lying electronic excited states for molecular aggregates,
Sci. China Chem.
2013,
56,
1258-1262.
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[87]
Q. Sun, Y. Xiao, and W. Liu*,
Exact two-component relativistic theory for NMR parameters: General formulation and pilot application,
J. Chem. Phys.
2012,
137,
174105.
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[88]
W. Liu*,
The `big picture' of relativistic molecular quantum mechanics, in Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium,
AIP Conf. Proc.
2012,
1456,
62-66.
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[89]
W. Liu*,
Editorial for Special issue of Chemical Physics on recent advances and applications of relativistic quantum chemistry,
Chem. Phys.
2012,
395,
1.
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[90]
S. Mao, L. Cheng, W. Liu, and D. Mukherjee*,
A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications,
J. Chem. Phys.
2012,
136,
024106.
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[91]
W. Liu*,
Perspectives of relativistic quantum chemistry: the negative energy cat smiles,
Phys. Chem. Chem. Phys.
2012,
14,
35-48.
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[92]
Z. Li and W. Liu*,
Theoretical and numerical assessments of spin-flip time-dependent density functional theory,
J. Chem. Phys.
2012,
136,
024107.
- [93] Z. Li, S. Shao, and W. Liu*, Relativistic explicit correlation: Coalescence conditions and practical suggestions, J. Chem. Phys. 2012, 136, 144117.
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[94]
Z. Li, Y. Xiao, and W. Liu*,
On the spin separation of algebraic two-component relativistic Hamiltonians,
J. Chem. Phys.
2012,
137,
154114.
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[95]
S. Mao,, L. Cheng, W. Liu, and D. Mukherjee*,
A spin-adapted size-extensive state- specific multi-reference perturbation theory (I): Formal developments,
J. Chem. Phys.
2012,
136,
024105.
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[96]
Y. Xiao, Q. Sun, and W. Liu*,
Fully relativistic theories and methods for NMR properties,
Theor. Chem. Acc.
2012,
131,
1080.
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[97]
F. Wu, W. Liu*, Y. Zhang, and Z. Li,
Linear scaling time-dependent density functional theory based on the idea of "from fragments to molecule'',
J. Chem. Theory Comput.
2011,
7,
3643-3660.
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[98]
A. Liu, Q. Sun, J. Cui, J. Zheng, W. Liu*, and X. Wan*,
Tuning Mesomorphic Properties and Handedness of Chiral Calamitic Liquid Crystals by Minimal Modification of the Effective Core,
Chirality
2011,
23,
E74-E83.
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[99]
Q. Sun, W. Liu*, and W. Kutzelnigg*,
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations,
Theor. Chem. Acc.
2011,
129,
423-436.
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[100]
Z. Li, W. Liu*, Y. Zhang, and B. Suo,
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application,
J. Chem. Phys.
2011,
134,
134101.