|
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
所在单位：光学高等研究中心
入职时间：2018-12
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
-
[81]
B. Suo, W. Liu*, and H. Li,
Localization of open-shell molecular orbitals via least change from fragments to molecule,
J. Chem. Phys.
2017,
146,
104104.
- [82] M. R. Hoffmann* and W. Liu*, iCI: Iterative CI toward full CI, J. Chem. Theory Comput. 2016, 12, 1169-1178.
-
[83]
W. Liu*,
Big picture of relativistic molecular quantum mechanics,
Nat. Sci. Rev.
2016,
3,
204-221.
-
[84]
W. Liu*, Y. Zhang, Y. Xiao, and R. Zhao,
Exact two-component relativistic energy band theory and application,
J. Chem. Phys.
2016,
144,
044105.
-
[85]
W. Liu* and Z. Li*,
Critical assessment of TD-DFT for excited states of open-shell systems: II. Doublet-quartet transitions,
J. Chem. Theory Comput.
2016,
12,
2517-2527.
-
[86]
W. Liu* and Z. Li*,
Critical assessment of TD-DFT for excited states of open-shell systems: I. Doublet-doublet transitions,
J. Chem. Theory Comput.
2016,
12,
238-260.
-
[87]
W. Liu*, W. Huang, J. Ma*, L. Xie, W. Zhang, and X. Yuan,
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.
-
[88]
W. Liu*, B. Suo, and P. Cassam-Chenai*,
Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method,
Phys. Rev. A
2015,
92,
012502.
-
[89]
W. Liu*, B. Suo, and Z. Li,
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.
-
[90]
W. Liu*,
Effective quantum electrodynamics Hamiltonians: A tutorial review,
Int. J. Quantum Chem.
2014,
115,
631-640.
-
[91]
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.
-
[92]
W. Liu*, Y. Zhang, and Y. Xiao,
Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals,
J. Chem. Phys.
2014,
141,
164110.
-
[93]
W. Liu* and Z. Li,
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.
-
[94]
W. Liu*, Y. Zhang, and J. Liu,
Photoexcitation of light-harvesting C-P-C60 triads: A FLMO-TD-DFT Study,
J. Chem. Theory Comput.
2014,
10,
2436-2448.
-
[95]
W. Liu*, B. Suo, H. Li, and Z. Li,
Localization of molecular orbitals: From fragments to molecule,
Acc. Chem. Res.
2014,
47,
2758-2767.
-
[96]
J. A. Rodriguez*, W. Liu*, A. Martínez-Arias, S. D. Senanayake, S. Luo, Z. Liu, F. Zhao, A. C. Johnston-Peck, W. Xu, and S. Yao,
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.
-
[97]
W. Liu*,
Advances in relativistic molecular quantum mechanics,
Phys. Rep.
2014,
537,
59-89.
-
[98]
M. R. Hoffmann* and W. Liu*,
SDS: the `static-dynamic-static' framework for strongly correlated electrons,
Theor. Chem. Acc.
2014,
133,
1481.
-
[99]
W. Liu*, Y. Xiao, and Z. Li,
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular Properties,
J. Chem. Phys
2014,
141,
054111.
-
[100]
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.