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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
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：光学高等研究中心
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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[121]
W. Xu, Y. Zhang, Q. Sun, W. Zou, and W. Liu*,
Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study,
J. Comput. Chem.
2010,
31,
532-551.
-
[122]
W. Liu*, Y. Xiao, and L. Cheng,
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals,
J. Chem. Phys.
2009,
131,
244113.
-
[123]
W. Liu*, Y. Zhang, and W. Xu,
Time-dependent relativistic density functional study of Yb and YbO,
Sci. China Chem.
2009,
52,
1945-1953.
-
[124]
L. Cheng, Y. Xiao, W. Liu*, and Q. Sun,
Exact two-component relativistic theory for nuclear magnetic resonance parameters,
J. Chem. Phys.
2009,
131,
081101.
-
[125]
W. Liu* and W. Kutzelnigg*,
Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation,
J. Chem. Phys.
2009,
131,
044129.
-
[126]
D. Peng and W. Liu*,
Exact two-component Hamiltonians revisited,
J. Chem. Phys.
2009,
131,
031104.
-
[127]
W. Liu*, Y. Xiao, and L. Cheng,
Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches,
J. Chem. Phys.
2009,
130,
144102.
-
[128]
W. Liu*, J. Ma, and D. Peng,
On the construction of Kramers paired double group symmetry functions,
Int. J. Quantum Chem.
2009,
109,
2149-2167.
-
[129]
V. Staemmler, W. Liu*, W. Zou, D. Peng, J. Ma, and W. Xu,
Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study,
Chem. Phys.
2009,
356,
219-228.
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[130]
W. Liu* and W. Zou*,
Comprehensive ab initio calculation and simulation on the low-lying excited states of TlX (X = F, Cl, Br, I, and At),
J. Comput. Chem.
2009,
30,
524-539.
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[131]
W. Liu* and W. Kutzelnigg*,
Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis,
Chem. Phys.
2008,
349,
133-146.
-
[132]
Z. Wang, Q. Zhou, W. Liu, N. Song*, and J. Deng,
Towards near-infrared chiroptically switching materials: Theoretical and experimental studies on Viologen-containing 1,1’-Binaphthyls,
ChemPhysChem.
2008,
9,
1265-1269.
-
[133]
刘文剑*,
相对论量子化学基本原理及相对论含时密度泛函理论,
《理论化学原理与应用》（帅志刚，邵久书等编著；科学出版社，北京）
2008,
68-109.
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[134]
L. Cheng, Y. Xiao, W. Liu*, and D. Peng,
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”,
J. Chem. Phys.
2007,
127,
104106.
-
[135]
刘文剑*,
相对论量子化学新进展,
化学进展
2007,
19,
833-851.
-
[136]
X. Li, W. Liu*, and S. Lü,
Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study,
Chem. Phys. Lett.
2007,
439,
85-90.
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[137]
W. Kutzelnigg* and W. Liu*,
Quasirelativistic theory. II. Theory at matrix level,
J. Chem. Phys.
2007,
126,
114107.
-
[138]
D. Peng, L. Cheng, W. Liu*, and Y. Xiao,
Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches,
J. Chem. Phys.
2007,
126,
214101.
-
[139]
W. Liu*, D. Peng, and Y. Xiao,
Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach,
J. Chem. Phys.
2007,
126,
081101.
-
[140]
W. Liu* and W. Zou,
Theoretical study on the low-lying electronic states of NiH and NiAt,
J. Comput. Chem.
2007,
28,
2286-2298.