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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：化学与化工学院
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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[141]
F. Wang and W. Liu*,
Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2,
Chem. Phys.
2005,
311,
63-69.
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[142]
W. Zou and W. Liu*,
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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[143]
J. Gao, W. Zou, W. Liu*, Y. Xiao, D. Peng, B. Song, and C. Liu,
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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[144]
W. Liu*, F. Wang, and L. Li,
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).
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[145]
F. Wang, L. Li*, and W. Liu,
A scheme for jointed two component-scalar relativistic density functional calculations of systems containing heavy elements,
Chemical Journal of Chinese Universities
2004,
25,
299-303.
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[146]
W. Liu*, F. Wang, and L. Li,
Relativistic density functional theory: The BDF program package,
in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry, ed. Hirao and Y. Ishikawa (World Scientific, Singapore)
2004,
5,
257-282.
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[147]
J. Gao, W. Liu*, B. Song, and C. Liu,
Time-dependent four-component relativistic density functional theory for excitation energies,
J. Chem. Phys.
2004,
121,
6658-6666.
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[148]
F. Wang and W. Liu*,
Comparison of different polarization schemes in open-shell relativistic density functional calculations,
J. Chin. Chem. Soc. (Taipei)
2003,
50,
597-606.
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[149]
W. Liu* and R. Franke*,
Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2,
J. Comput. Chem.
2002,
23,
564-575.
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[150]
W. Liu*, Ch. van Wüllen, F. Wang, and L. Li,
Spectroscopic constants of MH and M2 (M = Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory,
J. Chem. Phys.
2002,
116,
3626-3634.
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[151]
X. Cao, W. Liu,, and M. Dolg*,
Molecular structure of diatomic lanthanide compounds,
Sci. China Chem.
2002,
45,
91-96.
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[152]
S. Wang, W. Liu, and W. H. E. Schwarz*,
On relativity, bonding and valence electron distribution,
J. Phys. Chem. A
2002,
106,
795-803.
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[153]
W. Liu*, Ch. van Wüllen, Y.-J. Choi, and Y.-S. Lee,
Spectroscopic constants of Pb and eka-lead compounds: Comparison of different approaches,
Adv. Quantum Chem.
2001,
39,
325-355.
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[154]
W. Kutzelnigg* and W. Liu,
Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory,
J. Chem. Phys.
2000,
12,
3540-3558.
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[155]
W. Liu*, W. Kutzelnigg, and Ch. van Wüllen,
Relativistic MCSCF by means of quasi-degenerate direct perturbation theory. II. Preliminary application,
J. Chem. Phys.
2000,
112,
3559-3571.
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[156]
M. Dolg*, W. Liu, and S. Kalvoda,
Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high spin multiplicities. Gadolinium diatomics GdX (X = H, N, O, F, P, S, Cl, Gd),
Int. J. Quantum Chem
2000,
76,
359-370.
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[157]
W. Liu* and Ch. van Wüllen,
Comment on “four-component relativistic density functional calculations of heavy diatomic molecules[J. Chem. Phys. 112, 8, (2000),3499-3506],
J. Chem. Phys.
2000,
113,
2506-2507.
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[158]
B. Metz, M. Schweizer, H. Stoll*, M. Dolg, and W. Liu,
A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl: application to TlX (X = F, Cl, Br, I),
Theor. Chem. Acc.
1999,
104,
22-28.
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[159]
W. Liu, R. Franke*, and M. Dolg,
Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable?,
Chem. Phys. Lett.
1999,
302,
231-239.
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[160]
W. Liu and Ch. van Wüllen*,
Spectroscopic constants of eka-gold (element 111) diatomic compounds: The importance of spin-orbit coupling,
J. Chem. Phys.
1999,
110,
3730-3735.