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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
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[61]
Z. Li* and W. Liu*,
Critical assessment of TD-DFT for excited states of open-shell systems: I. Doublet-doublet transitions,
J. Chem. Theory Comput.
2016,
12,
238-260.
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[62]
X. Yuan, W. Zhang, L. Xie, J. Ma*, W. Huang, and W. Liu*,
Role of planar conformations in aggregation induced spectral shifts of supermolecular oligofluorenols in solutions and films: A combined experimental and MD/TD-DFT study,
J. Phys. Chem. B
2015,
119,
10316-10333.
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[63]
P. Cassam-Chenai*, B. Suo, and W. Liu*,
Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method,
Phys. Rev. A
2015,
92,
012502.
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[64]
Z. Li, B. Suo, and W. Liu*,
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels,
J. Chem. Phys.
2014,
141,
244105.
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[65]
W. Liu*,
Effective quantum electrodynamics Hamiltonians: A tutorial review,
Int. J. Quantum Chem.
2014,
115,
631-640.
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[66]
D. Fan, Y. Yi, Z. Li, W. Liu, Q. Peng, and Z. Shuai,
Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer,
J. Phys. Chem. A
2014,
119,
5233-5240.
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[67]
Y. Xiao, Y. Zhang, and W. Liu*,
Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals,
J. Chem. Phys.
2014,
141,
164110.
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[68]
Z. Li and W. Liu*,
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels,
J. Chem. Phys.
2014,
141,
014110.
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[69]
J. Liu, Y. Zhang, and W. Liu*,
Photoexcitation of light-harvesting C-P-C60 triads: A FLMO-TD-DFT Study,
J. Chem. Theory Comput.
2014,
10,
2436-2448.
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[70]
Z. Li, H. Li, B. Suo, and W. Liu*,
Localization of molecular orbitals: From fragments to molecule,
Acc. Chem. Res.
2014,
47,
2758-2767.
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[71]
S. Yao, W. Xu, A. C. Johnston-Peck, F. Zhao, Z. Liu, S. Luo, S. D. Senanayake, A. Martínez-Arias, W. Liu*, and J. A. Rodriguez*,
Morphological effects of the nanostructured ceria support on the activity and stability of CuO/CeO2 catalysts for the water-gas shift reaction,
Phys. Chem. Chem. Phys.
2014,
16,
17183-17195.
-
[72]
W. Liu*,
Advances in relativistic molecular quantum mechanics,
Phys. Rep.
2014,
537,
59-89.
-
[73]
W. Liu* and M. R. Hoffmann*,
SDS: the `static-dynamic-static' framework for strongly correlated electrons,
Theor. Chem. Acc.
2014,
133,
1481.
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[74]
Z. Li, Y. Xiao, and W. Liu*,
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular Properties,
J. Chem. Phys
2014,
141,
054111.
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[75]
S. Yao, K. Mudiyanselage, W. Xu, A. C. Johnston-Peck, J. C. Hanson, T. Wu, D. Stacchiola, J. A. Rodriguez, H. Zhao, K. A. Beyer, K. W. Chapman, P. J. Chupas, A. Martínez-Arias, R. Si, T. B. Bolin, W. Liu, and S. D. Senanayake*,
Unraveling the dynamic nature of a CuO/CeO2 catalyst for CO oxidation in operando: A combined study of XANES (Fluorescence) and DRIFTS,
ACS Catal.
2014,
4,
1650-1661.
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[76]
Y. Xiao, Y. Zhang, and W. Liu*,
New experimental NMR shielding scales mapped relativistically from NSR: Theory and application,
J. Chem. Theory Comput.
2014,
10,
600-608.
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[77]
S. Wang, J. Liu, L. Yuan, Z. Cui, J. Peng, J. Li, M. Zhai*, and W. Liu*,
Towards understanding the color change of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide during gamma irradiation: an experimental and theoretical study,
Phys. Chem. Chem. Phys.
2014,
16,
18729-18735.
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[78]
P. K. Tamukong, M. R. Hoffmann*, Z. Li, and W. Liu*,
Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y2 and Tc2,
J. Phys. Chem. A
2014,
118,
1489-1501.
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[79]
W. Liu*,
Perspective: Relativistic Hamiltonians,
Int. J. Quantum Chem.
2013,
114,
983-986.
-
[80]
W. Liu* and I. Lindgren,
Going beyond `no-pair relativistic quantum chemistry',
J. Chem. Phys.
2013,
139,
014108.