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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
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
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[141]
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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[142]
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.
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[143]
刘文剑*,
相对论量子化学新进展,
化学进展
2007,
19,
833-851.
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[144]
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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[145]
W. Kutzelnigg* and W. Liu*,
Quasirelativistic theory. II. Theory at matrix level,
J. Chem. Phys.
2007,
126,
114107.
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[146]
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.
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[147]
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.
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[148]
W. Liu* and W. Zou,
Theoretical study on the low-lying electronic states of NiH and NiAt,
J. Comput. Chem.
2007,
28,
2286-2298.
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[149]
W. Liu* and W. Kutzelnigg*,
Response to “Comment on ‘quasirelativistic theory equivalent to fully relativistic theory’ [J. Chem. Phys. 123, 24, (2005), 241102-1-4]”,
J. Chem. Phys.
2006,
125,
107102.
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[150]
W. Liu* and W. Kutzelnigg*,
Quasirelativistic theory. I. Theory in terms of a quasirelativistic operator,
Mol. Phys.
2006,
104,
2225-2240.
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[151]
D. Peng and W. Liu*,
Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory,
J. Chem. Phys.
2006,
125,
044102.
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[152]
S. Zhang, W. Liu*, Y. Kou*, S. Hou, M. Zou, N. Yan, and C. Xiao,
NO2 catalyzed deep oxidation of methanol: Experimental and theoretical studies,
J. Mol. Catal. A: Chemical
2006,
252,
202-211.
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[153]
W. Liu* and W. Zou,
Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI,
J. Chem. Phys.
2006,
124,
154312.
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[154]
W. Liu* and W. Kutzelnigg*,
Quasirelativistic theory equivalent to fully relativistic theory,
J. Chem. Phys.
2005,
123,
241102.
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[155]
S. Lü, X. Li*, and W. Liu*,
Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent,
Chem. Phys. Lett.
2005,
414,
71-75.
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[156]
W. Liu*, W. Zou, and D. Peng,
Time-dependent quasirelativistic density functional theory based on the zeroth-order regular approximation,
J. Chem. Phys.
2005,
123,
144101.
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[157]
W. Liu* and F. Wang,
Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2,
Chem. Phys.
2005,
311,
63-69.
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[158]
W. Liu* and W. Zou,
Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+,
J. Comput. Chem.
2005,
26,
106-113.
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[159]
C. Liu, B. Song, D. Peng, Y. Xiao, W. Liu*, W. Zou, and J. Gao,
Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel,
J. Chem. Phys.
2004,
123,
054102.
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[160]
L. Li, F. Wang, and W. Liu*,
Recent advances in relativistic density functional methods,
in Encyclopedia of Computational Chemistry, ed. P. von Ragué Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester)
2004,
(DOI:10.1002/0470845015.cu0014).