|
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
扫描关注
-
[1]
W. Liu*,
Unified construction of relativistic Hamiltonians,
J. Chem. Phys.
2024,
160,
084111.
-
[2]
X. He, M. Li, Ch. R, D. Zh, W. Liu, P. Ayers, and Sh. Liu*,
Some Recent Advances in Density-Based Reactivity Theory,
J. Phys. Chem. A
2024,
1183-1196.
-
[3]
Z. Wang, C. Wu*, and W. Liu*,
Toward the Rational Design of Organic Catalysts for Organocatalysed Atom Transfer Radical Polymerisation,
Polymers
2024,
16,
323.
-
[4]
W. Liu*,
Perspective: Simultaneous treatment of relativity, correlation, and QED,
WIREs Comput Mol Sci.
2022,
13,
e1652.
-
[5]
X. Ji, R. Wang, H. Wang*, and W. Liu,
On committor functions in milestoning,
J. Chem. Phys.
2023,
159,
244115.
-
[6]
L. Ye, H. Wang, Y. Zhang, Y. Xiao, and W. Liu*,
Real-Time Time-Dependent Density Functional Theories With Large Time Step and Short Simulation Time,
in Comprehensive Computational Chemistry (Elsevier, 2023)
2023,
3,
229-257.
-
[7]
X. Wang, C. Wu, Z. Wang*, and W. Liu*,
When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin,
Frontiers in Chemistry
2023,
11,
1259016.
-
[8]
Y. Guo, N. Zhang, and W. Liu*,
SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin−Orbit Coupling,
J. Chem. Theory Comput.
2023,
19,
6668−6685.
-
[9]
X. He, T. Lu, C. Rong, S. Liu*, P. Ayers*, and W. Liu*,
Topological analysis of information-theoretic quantities in density functional theory,
J. Chem. Phys.
2023,
159,
054112.
-
[10]
R. Wang, R.Elber, W. Liu, and H. Wang*,
Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics,
J. Chem. Theory Comput.
2023,
19,
6816−6826.
-
[11]
L. Ye, H. Wang*, Y. Zhang, and W. Liu*,
Self-adaptive real-time time-dependent density functional theory for x-ray absorptions,
J. Chem. Phys.
2022,
157,
074106.
-
[12]
J. Li, C. Wu*, Y. Lei, and W. Liu*,
Tuning Catalyst-Free Photocontrolled Polymerization by Substitution: A Quantitative and Qualitative Interpretation,
J. Phys. Chem. Lett.
2022,
13,
3290-3296.
-
[13]
C. Wu, C. Nathaniel, L. Chern-Hooi, W. Liu*, M. Garret*, and B. Cyrille*,
Rational Design of Photocatalysts for Controlled Polymerization: Effect of Structures on Photocatalytic Activities,
Chem. Rev.
2022,
122,
5476−5518.
-
[14]
N. Zhang, Y. Xiao, and W. Liu*,
SOiCI and iCISO: combining iterative configuration interaction with spin–orbit coupling in two ways,
J. Phys.: Condens. Matter
2022,
34,
224007.
-
[15]
Y. Guo, N. Zhang, Y. Lei, and W. Liu*,
iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces,
J. Chem. Theory Comput.
2021,
17,
7545-7561.
-
[16]
Y. Song, Y. Guo, Y. Lei, N. Zhang, and W. Liu*,
The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking,
Topics in Current Chemistry.
2021,
379,
43.
-
[17]
Z. Wang, C. Wu, and W. Liu*,
NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings,
Acc. Chem. Res.
2021,
54,
3288-3297.
-
[18]
Z. Wang and W. Liu *,
iOI: An Iterative Orbital Interaction Approach for Solving the SelfConsistent Field Problem,
J. Chem. Theory Comput.
2021,
17,
4831-4845.
-
[19]
R. Zhao, A. Grofe, Z. Wang, P. Bao, X. Chen*, W. Liu*, and J. Gao*,
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules,
J. Phys. Chem. Lett.
2021,
12,
7409-7417.
-
[20]
Y. Lei, B. Suo, and W. Liu*,
iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces,
J. Chem. Theory Comput.
2021,
17,
4846-4859.