研究领域
主要从事大尺度共轭体系的多体半经验算法，以及可运用于准二维共轭体系的密度矩阵重整化群(DMRG)的新型计算方法的研究。
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Title: A non-adiabatic dynamics study of octatetraene: The radiationless conversion from S2 to S1 Author(s): Qu Zexing; Chungen Liu*Source: JOURNAL OF CHEMICAL PHYSICS Volume: 139 Issue: 24 Article Number: 244304 DOI: 10.1063/1.4853715 Published: DEC 26 2013 URL: http://link.aip.org/link/?JCP/139/244304&aemail=author
Title: Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes Author(s): Zhang Shushu; Qu Zexing; Tao Peng; Brooks, Bernard; Shao, Yihan; Chen, Xiaoyuan; Liu, Chungen*Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 116 Issue: 23 Pages: 12434-12442 DOI: 10.1021/jp3027447 Published: JUN 14 2012
Title: Electronic structures of low-lying B-u excited states in trans-oligoenes: Pariser-Parr-Pople and ab initio calculations Author(s): Zhang Dawei; Liu Chungen*Source: JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 13 Article Number: 134117 DOI: 10.1063/1.3643838 Published: OCT 7 2011
Title: Electronic structures of low-lying Bu excited states in trans-oligoenes: Pariser-Parr-Pople and ab initio calculations.Author(s): Zhang Dawei; Liu Chungen* Source: The Journal of chemical physics Volume: 135 Issue: 13 Pages: 134117 Published: 2011-Oct-7
Title: Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain Author(s): Qu Zexing; Zhang Shushu; Liu Chungen; et al.Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 2 Article Number: 021101 DOI: 10.1063/1.3533363 Published: JAN 14 2011
Title: Excitation energy calculation of conjugated hydrocarbons: A new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracy Author(s): Zhang Dawei; Qu Zexing; Liu Chungen; et al.Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 2 Article Number: 024114 DOI: 10.1063/1.3526066 Published: JAN 14 2011
Title: Experimentation and Theoretic Calculation of a BODIPY Sensor Based on Photoinduced Electron Transfer for Ions Detection Author(s): Lu Hua; Zhang ShuShu; Liu HanZhuang; et al.Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 51 Pages: 14081-14086 DOI: 10.1021/jp907331q Published: DEC 24 2009 Times Cited: 16 (from All Databases)
Title: BLOCK DENSITY MATRIX RENORMALIZATION GROUP WITH EFFECTIVE INTERACTIONS Author(s): Ma Haibo; Liu Chungen; Jiang Yuansheng Source: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY Volume: 8 Issue: 5 Pages: 837-848 DOI: 10.1142/S0219633609005064 Published: OCT 2009
Title: Open-Shell Ground State of Polyacenes: A Valence Bond Study Author(s): Qu Zexing; Zhang Dawei; Liu Chungen; et al.Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 27 Pages: 7909-7914 DOI: 10.1021/jp9015728 Published: JUL 9 2009 Times Cited: 25 (from All Databases)
Title: Theoretical study of very high spin organic pi-conjugated polyradicals Author(s): Ma Haibo; Liu Chungen; Zhang Congjie; et al.Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 38 Pages: 9471-9478 DOI: 10.1021/jp073300c Published: SEP 27 2007
Weifeng Hu, Haibo Ma, Chungen Liu,* and Yuansheng Jiang*Static polarizability and second hyperpolarizability of closed- and open-shell \pi-conjugated polymers J. Chem. Phys. 126, 044903 (2007).
Haibo Ma, Chungen Liu,* and Yuansheng Jiang*Theoretical Investigation of Static Characterization on Nonlinear Elementary Excitations in trans-Polyacetylene J. Phys. Chem. B 110, 26488-26496 (2006).
Haibo Ma, Chungen Liu,* and Yuansheng Jiang*Theoretical study of the lowest \pi-\pi* excitation energies for neutral and doped polyenesJ. Chem. Phys. 123, 084303 (2005).
Haibo Ma, Fei Cai, Chungen Liu,* and Yuansheng Jiang*Spin distribution in neutral polyene radicals: Pariser--Parr--Pople model studied with the density matrix renormalization group method J. Chem. Phys. 122, 104909 (2005).
Fei Cai, Heqing Shao, Chungen Liu,* and Yuansheng Jiang An Alternative Strategy for Count and Storage of Kekulé and Longer Range Resonance Valence Bond Structures J. Chem. Inf. Model; 2005; 45(2); 371-378.
Haibo Ma, Chungen Liu, Yuansheng Jiang ""Triplet-excited region"" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method J. Chem. Phys. 2004, 120(19), 9316-9320.
Yi Gao, Chungen Liu, Yuansheng Jiang Photochemical Properties of Carotenoids: What can We Get from the VB Model? Sci. China Ser. B 2003, 46(1), 7.
Yi Gao, Chungen Liu, Yuansheng Jiang The Electronic Structure of Thiophene Oligomer Dications: An Alternative Interpretation from the Spin-unrestricted DFT Study.J. Phys. Chem. A 2002, 106(21), 5380.
Yi Gao, Chungen Liu, Yuansheng Jiang The Valence Bond Study for Benzenoid Hydrocarbons of Medium to Infinite Sizes. J. Phys. Chem. A 2002, 106(11), 2592.
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