| 1. 刘成卜，邓从豪，“氢分子(H2) 基态的相关函数与相关能”，山东大学学报，1985年，第2期，104. 2. Deng Conghao, Liu Chengbu,“N-Representability and Method of Linear Variation of Second-Order Reduced Density Matrices”, J.Mol. Sci.,1985, 3(2), 151. 3. Liu Chengbu, Deng Conghao “N-Representability of Reduced Density Matrices with Preimage Wavefunction Specified by Racah Scheme”, J. Mol. Sci., 1987, 5(2), 145. 4 Liu Chengbu, Deng Conghao,“Several Conclusions Concerning Diffuse Functions”, Chem. J. Chin. Univ., 1987, 3(2), 56. 5. 刘成卜, 邓从豪, “关于弥散函数的几个结果”, 高等学校化学学报, 1988, 9(2), 157. 6. Sun Jiazhong, Li Bofu, Zeng Zonghao, Liu Chengbu“On the Construction of n-Electron States with Symplectic Symmetry”, Chem. J. Chin. Univ.,1989, 5(4), 344. 7. 刘成卜，邓从豪，“BH4-, CH4, NH4+， H4O2+，H4F3+，BH32-，CH3-，NH3,H3O+，H3F2+等电子系的从头算研究”， 山东大学学报， 1989，24(3), 53. 8. 刘成卜, 曾宗浩, 孙家钟,“具有辛群对称性的一类n电子波函数的研究”, 科学通报, 1990, 第10期, 758. 9. Liu Chengbu, Zeng Zonghao, Sun Jiazhong“Investigation on a Class of Wavefunctions with Symplectic Symmetry”, Chinese Science Bulletin, 1990, 35,2057. 10. 金北雁, 刘成卜*, 胡海泉, 孙家钟, “两类双粒子函数建造的n电子波函数的扩展及其应用”, 物理化学学报, 1990, 6, 456. 11. 刘成卜, 李伯符,“辛群群链不可约表示基函数的组态相互作用方法”, 吉林大学学报, 1991, 第一期, 68. 12. 胡海泉, 刘成卜*, 金北雁, 孙家钟, “具有辛群对称性的一类价激发n电子波函的性质和应用”, 高等学校化学学报, 1991, 12, 648. 13. Liu Chengbu, Deng Conghao, Hu Haiquan, Jin Beiyan, “The Properties of n-Electron Wave Functions Built Up with T... 1. 刘成卜，邓从豪，“氢分子(H2) 基态的相关函数与相关能”，山东大学学报，1985年，第2期，104. 2. Deng Conghao, Liu Chengbu,“N-Representability and Method of Linear Variation of Second-Order Reduced Density Matrices”, J.Mol. Sci.,1985, 3(2), 151. 3. Liu Chengbu, Deng Conghao “N-Representability of Reduced Density Matrices with Preimage Wavefunction Specified by Racah Scheme”, J. Mol. Sci., 1987, 5(2), 145. 4 Liu Chengbu, Deng Conghao,“Several Conclusions Concerning Diffuse Functions”, Chem. J. Chin. Univ., 1987, 3(2), 56. 5. 刘成卜, 邓从豪, “关于弥散函数的几个结果”, 高等学校化学学报, 1988, 9(2), 157. 6. Sun Jiazhong, Li Bofu, Zeng Zonghao, Liu Chengbu“On the Construction of n-Electron States with Symplectic Symmetry”, Chem. J. Chin. Univ.,1989, 5(4), 344. 7. 刘成卜，邓从豪，“BH4-, CH4, NH4+， H4O2+，H4F3+，BH32-，CH3-，NH3,H3O+，H3F2+等电子系的从头算研究”， 山东大学学报， 1989，24(3), 53. 8. 刘成卜, 曾宗浩, 孙家钟,“具有辛群对称性的一类n电子波函数的研究”, 科学通报, 1990, 第10期, 758. 9. Liu Chengbu, Zeng Zonghao, Sun Jiazhong“Investigation on a Class of Wavefunctions with Symplectic Symmetry”, Chinese Science Bulletin, 1990, 35,2057. 10. 金北雁, 刘成卜*, 胡海泉, 孙家钟, “两类双粒子函数建造的n电子波函数的扩展及其应用”, 物理化学学报, 1990, 6, 456. 11. 刘成卜, 李伯符,“辛群群链不可约表示基函数的组态相互作用方法”, 吉林大学学报, 1991, 第一期, 68. 12. 胡海泉, 刘成卜*, 金北雁, 孙家钟, “具有辛群对称性的一类价激发n电子波函的性质和应用”, 高等学校化学学报, 1991, 12, 648. 13. Liu Chengbu, Deng Conghao, Hu Haiquan, Jin Beiyan, “The Properties of n-Electron Wave Functions Built Up with Two Kinds of Geminals”, Int.J. Quantum Chem., 1992,42, 339.(SCI) 14. Liu Chengbu, Deng Conghao, Jin Beiyan, Hu Haiquan,“Applications of n-Electron Wave Functions Built Up with Two Kinds of Geminals”, Int. J.Quantum Chem., 1992, 43,301. (SCI) 15. Ding Shiliang, Liu Chengbu, Deng Conghao, Dong Shunle,“Semiclassically Statistical Method for the Fission of Unimolecules into Two Free Radicals”, J. Mol. Sci., 1993, 9(2), 117. 16. Dong Shunle, Deng Conghao, Liu Chengbu, “Theoretical Study of Multiphoton Dissociation for Resonant Decay Widths and Resonant Energies”, J. Mol. Sci., 1993,9(2), 89. 17. 刘成卜, 孙华斌, 邓从豪,“硅甲基硼烯异构化为硅硼杂烯机理理论研究”,中国博士后论文集, 国防工业出版社, 1993, 1415 - 1418. 18. Sun Huabin, Liu Chengbu*, Zhao Liming,“Mechanism of the Concerted Ring Expansion of Singlet Cyclopropyl Nitrene”,Chem. Phys. Letts.,1994, 228, 268. (SCI) 19. 孙华斌, 刘成卜*, 丁世良， 邓从豪, “硅甲基硼烯异构化反应机理研究”, 化学学报, 1994, 52, 740. 20. 孙华斌, 刘成卜*, 邓从豪, “环丙基氮烯开、闭环异构化反应理论研究”, 化学学报, 1994, 52, 556. 21. Liu Chengbu, Sun Huabin, Lu Deng, Deng Conghao,“Theoretical Studies of the Isomerizations of Singlet and Triplet Silyl Nitrene”, Science in China (Series B), 1994, 37, 1161. (SCI) 22. 刘成卜, 孙华斌, 邓从豪, “硅甲基氮烯异构化反应的理论研究”，中国科学(B辑), 1994, 24(6), 567. (SCI) 23. 王沂轩, 刘成卜, 邓从豪,“HXLiF(X=B,Al)分子几何构型的从头算”，高等学校化学学报, 1995, 16(19), 1445.(SCIE) 24. 孙华斌, 刘成卜, 关大任,“大气臭氧损耗中双自由基反应机理的量子化学研究”，环境科学, 1996, 17(2), 32. 25. 孙利鹏, 马骜, 王沂轩, 刘成卜, “CF3C(O)F 水合作用的热力学和动力学理论研究”, 物理化学学报, 1996, 12(4), 361. 26. 马骜, 孙利鹏, 王沂轩, 刘成卜*, 邓从豪，“CF3CO和CF3C(O)O自由基分解反应理论研究”, 高等学校化学学报,1996, 17(5), 777.(SCIE) 27 刘成卜，“第4届中日理论化学讨论会述评”，国际学术动态，1997，81，45 28. 孙华斌, 王修德， 刘成卜, 邓从豪, “类氮烯NHLiF的构型和异构化理论研究”, 化学学报, 1997, 55, 250.(SCIE) 29. Yufang Zhou, Jiajian Wang, Chengbu Liu,“The Cluster Study on Doping Energy of a-Si:H”, Solid State Commun., 1997, 103(11), 615. (SCI) 30. 王沂轩，刘成卜，孙利鹏，马骜，“CF3C(O)F 解离和异构化反应的热力学和动力学理论研究”，山东大学学报， 1997, 32(3),302. 31. 赵黎明，孙华斌，刘成卜，“大气臭氧损耗中的 Diels-Alder反应”，《研究与探索》，上海科学技术出版社，上海，1997 年6月第一版，130-135. 32. 胡海泉， 刘成卜，“二氟硅杂环丙烯异构化反应的理论研究”， 物理化学学报， 1998，14(4), 349.(SCIE) 33. 卢秀慧，王沂轩，刘成卜， 邓从豪， “硅烯与甲醛环加成反应的理论研究”，化学学报，1998，56，1075-1080.(SCI) 34. Yufang Zhou and Chengbu Liu， “Theoretical study of C-H bonds of a-C:H”， J. Phys.Chem. s. 1998, 59, 1021-1023. (SCI) 35. 胡海泉，刘成卜，“双自由基CF2与O3的反应机理”，物理化学学报，1998，14, 1104.(SCIE) 36. 胡海泉，刘成卜，“硅杂环丙烯异构化反应的理论研究”，化学学报，1998，56，1180. (SCI) 37. 胡海泉， 刘成卜，“双自由基CH2与O3反应机理的理论研究”，高等学校化学学报，1998，19，2023.(SCIE) 38. 卢秀慧，王沂轩，刘成卜，“锗烯与甲醛环加成反应的理论研究”，高等学校化学学报，1998，19，2001-2004.(SCIE) 39. 胡海泉，刘成卜，“单重态CCl2与O3反应机理的理论研究”，化学学报，1999，57，29.(SCI) 40. 卢秀慧， 王沂轩， 刘成卜，“二氯硅烯与乙烯和甲醛环加成反应机理的理论研究”，高等学校化学学报，1999，20，612-615 (SCI) 41. 卢秀慧，刘成卜，邓从豪，“二氟硅烯与甲醛环加成反应机理的理论研究”，物理化学学报，1999，15，78-81.(SCIE) 42. 卢秀慧， 王沂轩， 刘成卜，“锗烯与乙烯环加成反应的理论研究”，化学学报，1999，57，1343.（SCI） 43. 张冬菊，李林尉，冯大诚，步宇翔，刘成卜，“溶液中M(H2O)62+/3+(M=V,Cr,Mn, Fe,Co)自交换电子转移体系内层重组能和活化能的理论研究”，高等学校化学学报，1999，20，945-950. (SCI) 44. Yuxiang Bu, Xinyu Song and Chengbu Liu, "Theoretical Study of V2+OH2/V3+OH2 Electron Transfer Reactivity at Electron Correlation Level", J. Phys. Chem. A, 1999, 103, 4485-4493. (SCI) 45. Wen Cai Lu, Cheng Bu Liu and Chia Chung Sun,"Theoretical Study of the H3PNH+H2CO Reaction Mechanism Via Five Reaction Channels", J. Phys. Chem. A, 1999, 103, 1078-1083. (SCI) 46. Wang Yi-Xuan, Li Lin-Wei, Bian Wen-Sheng, Liu Cheng-Bu*, Deng Cong-Hao, "On the accuracy of the potential harmonic functions", Chin. J. Chem., 1999,17(6), 561-569. (SCI) 47. Dongju Zhang, Yuxiang Bu and Chengbu Liu, "Theoretical Study of the Inner-Sphere Energy Barrier of the Transition-metal Complex M(H2O)62+/3+ in Electron-Transfer Process", Int. J. Quantum Chem., 1999, 75, 119-126. (SCI) 48. Hai Quan Hu, Yong Jun Liu, Da Cheng Feng, Cheng Bu Liu*, “Ground State Spins of Bicarbenes and Binitrenes, Coupled through Electron-Rich Rings”, Chin.Chem. Lett., 1999, 10(11), 937-940.(SCIE) 49. Yuxiang Bu, Xingyu Song, Chengbu Liu, “Cr2+OH2/Cr3+OH2 electron transfer reactivity: an ab initio study at UMP2/6-311+G* level including all electron correlation”, J.Mol. Struct. (Theochem), 1999, 489, 141-149. (SCI) 50. Yuxiang Bu, Chengbu Liu, “O2+O2－electron transfer reactivity in the quartet state from ab initio calculation including electron correlation”, J. Mol. Struct. (Theochem), 1999, 490, 7-20. (SCI) 51. Y.F. Zhou and C.B.Liu, “Theoretical study of HOCl adsorption on ice surface”, J.Phys. Chem. s., 1999, 60, 2001-2004. (SCI) 52. Hai Quan Hu, Xian Zhao, Da Cheng Feng, Cheng Bu Liu*, “Coupling between Two No Radicals linked through Electron-Rich Rings”, Chin.Chem.lett., 2000, 11(2), 123-126.(SCIE) 53. Dongju Zhang, Fangzhen Liang, Dacheng Feng, Chengbu Liu, “Ab initio study of the reorganization barrier for bent triatomic species”, Chem. Phys. Letters, 2000,317, 430-436. (SCI) 54. Dongju Zhang, Bingyou Zhuang, Dacheng Feng, Chengbu Liu, "Theoretical Study of Self-Exchange Electron-Transfer Reactions for the M(H2O)62+/3+ (M=V, Cr, Mn, and Fe) Systems", Int. J. Quantum Chem., 2000, 78,32-41. (SCI) 55. 王沂轩， 弭云杰， 刘成卜*， “类氦离子 1, 3P激发态Schrodinger 方程的直接解“， 化学物理学报，2000，13（3），270-274. 56. Bian Wensheng, Liu Chengbu and H.J.Werner, "A fully ab initio potential energy surface for ClH2 reactive system", Science in China (Series B),2000,43(4),396-404. (SCI) 57.Yufang Zhou, Chengbu Liu, "Ab initio Study of Ice Catalyzation of HOCl +HCl Reaction", Int. J. Quantum Chem., 2000,78,281. (SCI) 58. Haiquan Hu, Dongju Zhang, Zhida Chen, Chengbu Liu*, "Influence of structural parameters of Cu2O2 core on magnetic coupling in alkoxo-bridged Cu(II) binuclear system", Chem. Phys. Lets. , 2000, 329, 255-260. (SCI) 59. 刘成卜，“计算化学要理论与实验相结合”，国际学术动态，2000，109（4），63. 60. 边文生, 刘成卜, H.J.Werner, "ClH2反应体系的一个完全从头算的势能面", 中国科学(B辑), 2000, 30(5), 473. (SCI) 61. 任燕, 冯大诚, 刘成卜, "聚醚类材料模型化合物接触电荷转移复合物的理论研究", 山东大学学报, 2000,35(3), 310.s 62. Wang Yixuan, Bu Yuxiang, Liu Chengbu*, "Exact Radial Solution of the Non-relativistic Schrodinger Equation for the Helium Atom with the Potential Harmonic Method", Chem. Res. Chin. Univ., 2000,16,213-217. (SCI) 63.Wang Yixuan, Zhuang Bingyou, Liu Chengbu*, "Performance of Hyperspherical Harmonic Expansion on the Low-lying P and D States of Helium Atom", Chem. Res. Chin. Univ., 2000,16, 351-355. (SCI) 64. 杨国生，严波，雷林，王文刚，刘成卜，“三唑烯醇手性识别的分子力学研究”，高等学校化学学报，2000，21，1745-1747. (SCI) 65 Yongjun Liu, Ying Liu, Xianghe Kong, Min Xia, Chengbu Liu, “Theoretical Investigation on Second-Order Nonlinear Optical Properties of Substituted Benzothiazole Derivatives”, J. Theor. & Exp. Chem., 2000, 36, 333. 66. 张冬菊， 胡海泉， 刘永军，步宇翔，刘成卜，“Co(H2O)62+/3+体系电子转移反应动力学的理论研究”，物理化学学报， 2000，16，855.(SCIE) 67. Yuxiang Bu, Chengbu Liu, “The Orientation and Distance-Dependence Analysis of the Electron Transfer Reactivity: An Electron Correlation Level Investigation of Mn2+(H2O)2/Mn3+(H2O)2 System”, J. Comput. Chem. 2000,21,1387. (SCI) 68. 刘永军，刘 英， 赵 显，刘成卜，“新型双重电荷转移分子的二阶非线性光学性质的理论研究”， 化学学报，2001，59，48-55.（SCI） 69. Liu Yongjun, Liu Ying, Zhao Xian, Hu Haiquan, Zhang Dongju, Liu Chengbu*, “Theoretical Study on Second-order Nonlinear Optical Properties of Substituted Thiazole Derivatives”, Chin. J. Chem., 2001,19(4), 332. (SCI) 70. 刘永军，刘英，刘成卜*，“N―甲基―吡咯烷并[3，4]C60衍生物的结构，电子光谱和二阶非线性光学性质的理论研究”，化学学报，2001，59，906.(SCI) 71. 刘永军， 刘英 ，赵显， 刘成卜*，“氮杂联苯乙烯系列衍生物的二阶非线性光学性质的理论研究”， 高等学校化学学报，2001，22，1016.(SCI) 72. Haiquan Hu, Dongju Zhang, Yongju Liu, Chengbu Liu*, “Magnetic Coupling Mechanism in Singly Bridged Binuclear Systems”, Chem. Phys. Lett. 2001,340,370. (SCI) 73. Haiquan Hu, Yongju Liu, Dongju Zhang, Chengbu Liu*, “Effect of Structural and Chemical Parameters on Magnetic Coupling in Hydroxo-Bridged Cu(II) Dimer”, J. Mol. Struct. (THEOCH), 2001, 546, 73. (SCI) 74. Dongju Zhang, Haiquan Hu, Yongjun Liu, Chengbu Liu, “The electron transfer reaction for Co(H2O)62+/3+”, J. Mol. Struct. (THEOCH), 2001, 543, 177. (SCI) 75. 张冬菊, 庄丙游, 刘永军, 胡海泉, 刘成卜, “非金属氧化-还原反应对MO2/MO2-(M=N,S,Cl)电子转移反应动力学”, 高等学校化学学报, 2001, 22, 810. (SCI) 76. Yongjun Liu, Dongju Zhang, Haiquan Hu, Chengbu Liu, “Theoretical studies on the electronic spectra and second-order nonlinear optical properties of N-methyl-2-(2-thiophene)-pyrrolo[3,4]C60”, J. Mol. Struct. (THEOCH), 2001, 545, 97. (SCI) 77. 胡海泉，刘成卜*，刘永军，张冬菊，毕思玮，“草酸根桥联双核铜（II）体系的磁耦合机理”， 化学学报，2001，59，1054.（SCI） 78. 张冬菊，刘成卜*， “过渡金属离子与烷烃反应机理的理论研究”， 化学学报， 2001，59，1406.（SCI） 79. Zhang Dongju, Liu Chengbu*, Hu Haiquan, Liu Yongjun, “Density Functional Studies of the C-F Bond Activation of CF3 Radical by Bare Co+”, Chinese J. Chem., 2001,19,938-942. (SCI) 80.Chengbu Liu, Haiquan Hu, Xiaohua Yang, “A practicable parameter describing magnetic interactions”, Chem. Phys. Letters, 2001,349,89-94. (SCI) 81. Siwei Bi, Chengbu Liu*, Haiquan Hu, Changqiao Zhang, "Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups", Chem. Phys. Letters, 2001,350,551-557. (SCI) 82.Dongju Zhang, Changqiao Zhang, Chengbu Liu*, “Density functional studies of reactivity in the C-F bond activation of fluoromethane by bare lanthanum monocation”, J. Organometalic Chem., 2001, 640,121-126.(SCI) 83.Dongju Zhang , Chengbu Liu*, “Reorganization criteria and their effects on inner-sphere barriers for transition metal redox pairs M(H2O)62+/3+(M=V,Cr,Mn,Fe and Co)”, New J.Chem.,2002,26,361-366.(SCI) 84.Zhang Dongju, Liu Chengbu*, Liu Yongjun, Hu Haiquan, “Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane”, Chin. J. Chem., 2002,20,220-226.(SCI) 85.Liu yongjun, Hu Haiquan, Zhang Dongju, Liu Chengbu*, “ZINDO-SOS Studies on Second-order Nonlinear Optical Properties of Thiophene S, S-Dioxide Chromophores”, Chem. Res. Chin. U., 2002,18(1), 42-46. (SCIE) 86.Dong JU Zhang, Cheng Bu Liu*, “Density Functional Studies of the Reaction of Ytterbium Monocation with Fluoromethane: C-F Bond and Electron-Transfer Reactivity”, Chin. Chem. Letters, 2002,13(4), 359-362. (SCI) 87..Dongju Zhang,Yongjun Liu, Hanquan Hu, Chengbu Liu*, ”Inner-Sphere Reorganization for Redox Pairs M(NH3)62+/3+(M=Mn,Fe,andCo): Models and Calculations”, Int.J.Quantum.Chem.,2002,86,468-477.(SCI) 88.王沂轩，张长桥，刘成卜*，“超球坐标下引入含簇结构相关函数初探”，山东大学学报，2002，37（1），70-73. 89.张冬菊，张长桥，刘成卜*，“过渡金属离子与烷烃反应机理的理论研究”，高等学校化学学报， 2002，23，876-879.（SCI） 90.张冬菊，宋其圣，刘成卜*，“吩噻嗪与四甲基哌啶氧铵正离子的电子转移反应动力学研究”，结构化学，2002，21，325-330.（SCI） 91.Siwei Bi, Chengbu Liu*, Changqiao Zhang, “Structural Modeling and Magnetostructural Correlations for Heterobinuclear Cu(II)-Ni(II) Complex”, Inter. J. Quantum Chem., 2002, 88, 347-354. (SCI) 92.Dongju Zhang, Chengbu Liu*, Siwei Bi, “Density Functional Studies of the Reactions of Lanthanide Monocations with Fluoromethane: C-F Bond Activation and Electron-Transfer Reactivity”, J. Phys. Chem. A, 2002, 106, 4153-4157. (SCI) 93.毕思玮，刘成卜*，“以 N-N基团为单桥的双核Cu(II)体系磁-结构关联的理论研究”，化学学报，2002，60（8），1390-1395. (SCI) 94.Youmin Sun, Hongyu Zhang, Dezhan Chen and Chengbu Liu*, “Theoretical Elucidation on the Antioxidant Mechanism of Curcumin: A DFT Study”, Org. Letters, 2002,4(17),2909-2911.(SCI) 95.孟凡翠，步宇翔，刘成卜，“吡啶-BH3相互作用复合物的理论研究”，化学学报，2002，60，7-12. (SCI) 96.Fancui Meng, Yuxiang Bu, Chengbu Liu, “Theoretical study of the pyridine-BF3 complex”, J. Mol. Struc. (Theochem) , 2002, 588, 1-8. (SCI) 97.Daren Guan, Xizhang Yi, Qingtian Meng, Yujun Zheng, Chengbu Liu, Yuansheng Jiang, “Statistical mechanics in rotationally inelastic scattering of molecules from surface within the dynamical Lie algebraic method”, Chem. Phys. 2002,280,239-255. (SCI) 98. Siwei Bi, Chengbu Liu*, Haiquan Hu, “Theoretical Study on Magnetostructural Correlation in Unsymmetrical Oxamidocopper (II) Complexes”, J. Phys. Chem. B, 2002, 106, 10786-10792. (SCI) 99.Wu Ailing, Liu Chengbu, Zhao Xian, Bian Xiufang, "Hyperspherical Harmonic Expansions of Potential1/rjt of Molecular Systems", Chin. J Chem., 2002,20,968-971.(SCI) 100. Youmin Sun, Dezhan Chen, Chengbu Liu*,“evaluation of the effectiveness of AM1 geometry used in calculating O-H bond dissociation enthalpy”, J. Mol. Struc. (Theochem) , 2002,618,181-189.(SCI) 101.周玉芳，刘成卜*， “有机生色团分子的内部极化机制”，高等学校化学学报，2002，23（增刊），191-193.(SCI) 102.孟凡翠，刘成卜*， “ 吡啶-BX3(X=H,F,Cl)相互作用的理论研究”，高等学校化学学报，2002，23（增刊），313-316.(SCI) 103.胡海泉，陈志达，刘成卜，“端接配体原子的电负性对磁耦合作用的影响”，化学学报，2002，60，1794-1797.（(SCI) 104.Haiquan Hu, Zhida Chen, Chengbu Liu, “Useful Parameter Describing Magnetic Interactions in Extended Bis-Bidentate Bridged Dimers”, Inter. J. Quantum Chem., 2003, 92, 428-432.(SCI) 105.Dongju Zhang, Chengbu Liu*, Siwei Bi, and Shiling Yuan, “ A Comprehensive Theoretical Study on the Reactions of Sc+ with CnH2n+2(n=1-3): Structure, Mechanism, and Potential-Energy Surface”, Chem. Eur. J., 2003,9,484-501. (SCI) 106.Fancui Meng, Chengbu Liu*, Weiren Xu, “Substituent effects of R (R=CH3,CH3O,F and NO2 ) on the A:T and C:G base pairs: a theoretical study”, Chem. Phys. Letters, 2003, 373, 72-78.(SCI) 107.苑世领，刘成卜*，徐桂英，蔡政亭，“聚合物PVP与表面活性剂AOT相互作用的介观模拟”，高等学校化学学报，2003，24，1048-1051.(SCI) 108.Wei Du, Guosheng Yang, Xinqiang Wang, Shiling Yuan, Lan Zhou, Dong Xu, Chengbu Liu, “Enantioseparation of 15 organic phosphonate esters on the cellulose tris(3,5-dimethylphenyl carbamate) chiral stationary phase by HPLC”, Talanta,2003,60,1187-1195.(SCI) 109. Chengbu Liu, Dongju Zhang, Wensheng Bian, “Theoretical investigation of the reaction of Co+ with OCS”, J. Phys. Chem. A, 2003, 107, 8618-8622. (SCI) 110 Dongju Zhang, Chengbu Liu*, Wensheng Bian, “Theoretical study of the reactivity of Fe+ toward OCS”, J. Phys. Chem. A, 2003, 107, 8955-8960. (SCI) 111.徐为人，刘成卜*，王建武，“四氢小檗碱的三维结构和核磁共振的理论研究”， 中草药，2003，34（12），1068-1071.（核心） 112.徐为人，刘成卜*，王建武，“粉防己碱三维构象的分子动力学模拟”， 天津中草药，2003，20（5），67-73.（核心） 113. You-Min Sun, Cheng-Bu Liu*, “A Comparison of Transition States During H-Atom Abstraction of Monophenols and Catechol by Merhyl Radical”, Eur. J. Org. Chem., 2004(1),120-128.(SCI) 114. You-min Sun, Cheng-Bu Liu*, Xian-Jie Lin and Si-wei Bi, “Theoretical study on the magneto-structural correlation in imidazolate bridged Cu(II) binuclear complexes”, New J. Chem., 2004,28,270-274.(SCI) 115. Siwei Bi, Chengbu Liu*, “Theoretical study of magnetic coupling interaction in terephthalato-bridged Ni(II) binuclear systems”, Inter. J. Quantum Chem., 2004, 97, 802-807.(SCI) 116. Guosheng Yang, Shiling Yuan, Xianjie Lin,Zhongnan Qi, Chengbu Liu,Hongxiao Tian, Guy Felix and Hassan Y. Aboul-Enein, “A Study of Interaction in High Performance Liquid Chromatography by Molecular Modeling”,Analytical Letters,2004,37,529-543.(SCI) 117.刘成卜，武剑，郑斌，“应当进一步加强处理复杂化学体系的理论方法研究”，《新世纪的物理化学――学科前沿与展望》，国家自然科学基金委员会组编，北京，科学出版社，2004年4月第一版，81-98. 118. Fancui Meng, Weiren Xu, Chengbu Liu*, “Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion-guanine tetrad”, Chem. Phys. Letters, 004,389,421-426.(SCI) 119. Fancui Meng, Weiren Xu, Chengbu Liu*, “Theoretical study of various H-bond nonclassical A:T and G:C pairs”, J. Mol. Struct. (Theochem), 2004,677,85-90. (SCI) 120.徐为人，王建武，刘成卜*，“苯甲醛肟偶极互变反应的理论研究”，高等学校化学学报，2004，25，880.（SCI） 121. Daren Guan, Xian Zhao, Xizhang Yi, Chengbu Liu, and Yuansheng Jiang, “Statistical Dynamics of Energy Transfer in Direct Inelastic Gas-Surface Scattering within Dynamical Lie Algebraic Method”, in: Horizons in World Physics(Editor:A.Reimer),Vol.244,229-250.2004 Nova Science Publishers,Inc. 122.Sun Youmin, Wang Ruoxi, Yuan Shiling, Lin Xianjie, Liu Chengbu*, “Theoretical Study on the Antioxidant Activity of Curcumin”, Chin. J. Chem., 2004,22,827-830. (SCI) 123. Guo-Sheng Yang, Shi-Ling Yuan, Xian-Jie Lin, Zhong-Nan Qi, Cheng-Bu Liu, Hassan Y. Aboul-Enein, Guy F¨?lix, “The study of chiral discrimination of organophosphonate derivatives on pirkle type chiral stationary phase by olecular modeling”, Talanta, 2004,64,320-325.( SCI) 124.张长桥，魏云鹤，秦敬玉，刘成卜*，“热浸镀过程上浮熔渣形核期原子团簇研究”，中国科学，B辑，2004，34，329-333.（SCI） 125.孙友敏，刘成卜*，王若曦，“铜（II）氮氧自由基配合物铁磁耦合机理的理论研究”， 化学学报，2004，62，2303-2307.(SCI) 126.Weiren Xu, Jianwu Wang, Chengbu Liu*, Chenglung Chen, “Experimental and Computational Studies of isomerization between Z and E isomers of Bezaldoximes”, J. Chin. Chem. Soc., 2004, 51, 1259-1266.(SCI) 127.Gao Jun, Liu Wenjian, Song Bo, Liu Chengbu, “Time-dependent four-component relativistic density-functional theory for excitation energies”, J. Chem. Phys. 2004, 121, 6658-6666.（SCI） 128.Gao Jun, Zou Wenli, Liu Wenjian, Xiao Yunlong, peng Daoling, Song Bo, Liu Chengbu, “Time-dependent four-component relativistic density-functional theory for excitation energies.II. The exchange- correlation kernel”, J. Chem. Phys. 2005, 123, 054102-1-13. （SCI） 129.Fancui Meng, Huanjie Wang, Weiren Xu, Chengbu Liu*, “Theoretical Study of GC+/GC base derivatives”, Chem. Phys.，2005, 308, 117-123.(SCI) 130.Wei Yunhe, Zhang Changqiao, Qin Jingyu, Liu Chengbu*, “Study on the cluster of floating dross before nucleating during hot-dipping process”, Science in China, Ser.B Chemistry, 2005, 48, 83-88.(SCI) 131.Youmin Sun, Chengbu Liu*, Zhongnan,Qi, Dongju Zhang, “Theoretical study on magneto-structual correlation in trinuclear copper(II) complexes with oxamato bridge”, J. mol. Struct. : THEOCHEM, 2005,718, 49-53. (SCI) 132.孙友敏，王若曦，刘成卜*，“氢键桥联双合铜配合物磁耦合的密度泛函研究”，高等学校化学学报，2005，26，294-298.(SCI) 133.张月梅，王若曦，徐为人，刘成卜*，“氧化腈与丙炔1，3-偶极环加成反应中区域选择性的理论研究”，化学学报，2005，63，567-571.(SCI) 134.杨春杰，陈晓，赵继宽，刘成卜，“银纳米粒子表面油酸盐吸附的分子模拟”，化学学报，2005，63，769-773.（SCI） 135.Ruoxi Wang, Dongju Zhang, Chengbu Liu*, “Theoretical study of silicon-oxygen-sulfur oligomers(SiOS)n(n=1-6)”,Chem. Phys. Lett., 2005,404,237-243. （SCI） 136.Chengbu Liu, Youmin Sun, Bin Zheng, Ruoxi Wang, “Theoretical study on magneto-structural correlation in axially coordinated complexes of copper(II) with nitronyl nitroxide radical”, Chem. Phys. Letters, 2005, 411, 416-422. (SCI) 137. Ruoxi Wang, Dongju Zhang, Chengbu Liu*, “Theoretical prediction of a novel inorganic fullerene-like family of silicon-carbon materials”, Chem. Phys. lett., 2005,411,333-338.(SCI) 138.Qi Zhongnan, Zhang Chanqiao, Wang Ruoxi, Liu Chengbu*, Chen Zhenglong, “Investigation of Microstructures and Anti-corrosion Properties of Alumonoim-Zinc Alloys”, Chin. J. Chem., 2005, 23, 1182-1186. (SCI) 139.Fancui Meng*, Huanjie Wang, Weiren Xu, Chengbu Liu, “Substituent effect of large conjugate group on the DNA base pair derivatives: Density functional study”, Inter. J. Quantum Chem.,2005,104,79-86.(SCI) 140. Huanjie Wang, Fancui Meng*, Weiren Xu, Chengbu Liu, “The effects of incorporating 2,4-dithiouracil into uracil tetrad: a theoretical study”, J Mol.Struc. THEOCHEM, 2005,716,137-141(SCI). 141. 齐元华，关大任，刘成卜，“分子线电导问题的密度泛函研究：分子-电极耦合形貌以及分子间相互作用对传输特性的影响”，中国科学 B，2005，1-6. 142.Guoping Li, Weiren Xu, Chaojun Zhang, Jianwu Wang, Chengbu Liu*, “Theoretical Study on the Internal Rotation of Nitrotyl of Benzaldoximes”, J. Theor. Compu. Chem., 2006, 5, 111-120. (SCI) 143.Guoping Li, Weiren Xu, Xianjie Lin, Chengbu Liu*, “Theoretical Study on the Addition Reactions of Benzaldoximes with Propene”, Chin. Chem. Letters, 2006, 17, 423-426. (SCI) 144.Yuemei Zhang, Dongju Zhang, and Chengbu Liu*, “Novel Chemical Sensor for Cyanides: Boron-Doped Carbon Nanotubes”, J. Phys. Chem. B, 2006,110,4671-4674. (SCI) 145.林宪杰，徐为人，王建武，刘成卜*，“对甲氧基苯甲醛肟晶体结构、红外光谱及分子间相互作用的实验与理论研究”，高等学校化学报，2006，27，897-900.（SCI） 146. Lin Xianjie, Zhang Dongju, Liu Chengbu*, “Computational Evidence for the Smallest Boron Nanotube”, Chin. Chem. Letters, 2006, 17, 851.(SCI) 147. Qi Zhongnan, Wu Jian, Liu Chengbu*, Wang Ruoxi, Sun Youmin, “Theoretical study on magneto-structural correlation of trinuclear copper(II) complex with the hydroxo bridge and bidentate syn-syn carboxylate group”, Chin. Sci. Bulletin, 2006, 51, 1421-1425.(SCI) 148.Chong Zhang, …….,Chengbu Liu, “Theoretical explorations on BN-doped armchair single-walled carbon nanotubes”, J. Mol. Struc: THEOCHEM, 2006,765,1-11.(SCI) 149.Bin Zheng, Jian Wu, Wenqi Sun, Chengbu Liu*, “Trapping and hopping of polaron in DNA periodic stack”, Chem. Phys. Letters, 2006,425,123-127. (SCI) 150.Fenghui Tian, Chengbu Liu*, “DFT Description on Electrinic Structur and Optical Absorption Properties of Anionic S-Doped Anatase TiO2”, J. Phys. Chem. B 2006, 110 17866-17871.(SCI) 151.Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu*, “Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity”, Tetrahedron: Asymmetry,2006,17,1611-1616.(SCI) 152.Ruoxi Wang, Dongju Zhang, Yuemei Zhang ,Chengbu Liu*, “Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde”, J.Phys.Chem.B, 2006,110,18267-18271.(SCI) 153.Ruoxi Wang, Dongju Zhang, Bin Zheng, Zhongnan Qi, Chengbu Liu,* “Theoretical study of silicon-oxygen-sulfur ionic oligomers (SiO)n+ and (SiOS)n- (n=1-6)”, J. Mol.Struc.:THEOCHEM, 2006, 772, 13-21.(SCI) 154.Yuanhua Qi, Daren Guan, Yuansheng Jiang, Chengbu Liu, Dongju Zhang, “Theoretical study of the electronic transport property of hydrogen-Pt contact system”, App. Phys. Letters, 2006, 89,182119.(SCI) 155. Yuanhua Qi, Daren Guan, Yuansheng Jiang, yujun Zheng, Chengbu Liu, “How do oxygen molecules move into silver contacts and change their electronic transport properties?”, Phys. Rev. Letters, 2006,97, 256101.(SCI) 156. Qi Yuanhua, Guan Daren, Liu Chengbu, “DFT study of the conductance of molecular wire: The effect of coupling geometry and intermolecular interaction on the transport properties”, Science. in China,Series B. Chemistry, 2006,49,492-498.(SCI) 157.Qi Yuanhua，Guan Daren，Liu Chengbu, “DFT Study of the Transport Properties of Molecular Wire at Low Bias”, Chin. J.Chem.2006, 326-330. 158. Dongju Zhang, Guanlun Guo, Chengbu Liu, Zhang R. Q.，“Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires”，J. Phys. Chem. B. (Letter); 2006, 110, 23633-23636.（SCI） 159. Dongju Zhang, R. Q. Zhang, Zhe Han, Chengbu Liu，“A synthetic route towards well-defined stoichiometric silica fullerene and nanotubes based on the metastable four-membered rings”, J. Phys. Chem. B, 2006, 110, 8992-8997.(SCI) 160. Dongju Zhang, Jian Wu, R. Q. Zhang, Chengbu Liu, “A Family of Stable Silica Fullerenes with Fully Coordinated Structures”，J. Phys. Chem. B 2006, 110, 17757-17762.（SCI） 161. Dongju Zhang, Guanlun Guo, Chengbu Liu，“New route for stabilizing silicon fullerenes”，J. Phys. Chem. B, 2006, 110, 14619-14622.（SCI） 162.Dongju Zhang, Rongxiu Zhu, Chengbu Liu，“Density functional theory study on the geometrical and electronic structures of a new thinest boron nanotubes”，J. Mater. Chem.，2006, 16, 2429-2433.（SCI） 163. Guixiu Wang, Rongxiu Zhu, Dongju Zhang, Chengbu Liu，“Theoretical study of the dark-oxidation reaction mechanisms for organic polymers”， Chem. Phys. Lett. 2006, 427, 35-40.（SCI） 164. Guixiu Wang, Rongxiu Zhu, Dongju Zhang, Chengbu Liu，“Theoretical study of on the dark oxidation reaction mechanism of ethers”，Chin. J. Struct. Chem, 2006, 25, 1402-1408.（SCI） 165.郭冠伦，朱荣秀，张冬菊，刘成卜，“二元硅氧环与CFn (n=1-3)自由基反应的理论研究”，化学学报, 2006, 20, 2046-2050.（SCI） 166.王若曦，张冬菊，武剑，刘成卜*，“硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究”，化学学报，2007，65，107-110.（SCI） 167.Wenqi Sun, Jian Wu, Bin Zheng, Yongjun Zhu, Chengbu Liu*, “DFT study of vibrational circular dichroism spectra of (S)-glycidol-water complexes”, J. Mol. Struc. THEOCHEM, 2007,809, 161-169. (SCI) 168.林宪杰，徐为人，武剑，刘成卜*，“苯甲醛肟与炔丙醇偶极环加成反应的理论研究”，化学学报，2007，65，930-936.（SCI） 169. Dongju Zhang, Chen Ma, Chengbu Liu， “Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes”, J. Phys.Chem. C , 2007, 111, 17099-17103.(SCI) 170.Hui Sun, Dongju Zhang, Fang Wang, Chengbu Liu, “Theoretical Study of the Mechanism for the Markovnikov Addition of Imidazole to Vinyl Acetate Catalyzed by the Ionic Liquid [bmIm]OH”, J. Phys. Chem. A, 2007, 111, 4535 -4541. (SCI) 171 Hui Sun, Dongju Zhang, Chen Ma, Chengbu Liu, “Theoretical study on the Diels-Alder reaction of cyclopentadiene with methacrolein catalyzed by diethylimidazolium cation”, Inter. J. Quantum Chem.,2007, 107, 1875-1885.(SCI) 172 Dongju Zhang, Hui Sun, Fang Wang, Chengbu Liu, “NO migration from N-methyl-N-nitrosobenzene-sulfonamide to 3,6-dibromocarbazole: Concerted or stepwise reaction path?”, Inter. J. Quantum Chem., 2007, 107, 1585-1589. (SCI) 173 Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu*, “Theoretical study on the enantioselective α-amination reaction of 1,3-dicarbonyl compounds catalyzed by a bifunctional-urea”, Tetrahedron: Asymmetry, 2007, 18, 1655-1662.(SCI) 174 Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu*, “A DFT study on the mechanism and regioselectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone”,J．Mol. Struct: THEOCHEM,2007, 815, 105-109.(SCI) 175 Ruoxi Wang, Dongju Zhang, Wenqi Sun, Zhe Han, Chengbu Liu*, “A novel aluminum-doped carbon nanotubes sensor for carbon monoxide”, J．Mol. Struct: THEOCHEM, 2007, 806, 93-97.(SCI) 176 Ruoxi Wang, Dongju Zhang, Rongxiu Zhu, Chengbu Liu*, “Density functional theory study of BnC (n = 1 |
