專家信息：

劉成卜，男，1948年生。現為山東大學理論化學研究所所長，山東大學化學與化工學院學術委員會主任，山東大學基礎科學學部學術委員會副主任，山東大學學術委員會委員，山東省化學化工學會理事，山東省化學化工學會物理化學專業委員會主任，中國化學會化學動力學專業委員會委員。曾任國家自然科學基金評委，《化學物理學報》、《化學通報》等學報編委，第七、八、九屆山東省政協委員。先后8次在國際學術會議上做邀請報告，12次在國內學術會議上做大會報告。是山東大學物理化學國家重點學科學術帶頭人，國務院學位委員會授予“做出突出貢獻的中國博士學位獲得者”榮譽稱號，享受國務院頒發的政府特殊津貼。

學習及工作經歷：

1.1973.09-1976.07　山東師范大學化學系；

2.1980.09-1986.07　山東大學化學系研究生，導師：中科院院士鄧從豪教授， 1986年7月獲理學博士學位；

3.1987.08-1989.08　吉林大學理論化學研究所做博士后，導師：中科院院士孫家鐘教授；

4.1996.08-1996.12　日本京都大學與福井謙一教授（諾貝爾化學獎獲得者）、山邊時雄教授合作，從事生物分子理論合作研究；

5.2000.08-2000.12　日本筑波大學與菊池修教授合作，從事溶液理論合作研究；

6.1993年3月晉升為教授；

7.1995年被遴選為博士生導師，享受國務院特殊津貼。

主講課程：

1.高等數學；　　

2.高等量子化學； 　　 　　

3.李群與李代數。

科學研究：

研究方向：

1. 量子化學理論方法及其應用研究； 　　

2. 分子反應動力學理論方法及其應用研究； 　　

3. 分子模擬理論方法及其應用研究。

承擔的科研項目情況：

1． 國家自然科學基金七五重大項目：量子化學的理論與應用---電子相關問題的理論和計算，18.0萬元，1987.01—1990.12；

2． 國家自然科學基金八五重大項目：量子化學與統計熱力學在化學中的應用--分子反應的量子散射理論，25.0萬元，1991.06—1995.12，項目編號：29290307;

3． 國家博士后管委員博士后基金項目：量子化學多體理論，2.0萬元1988.01—1989.12；

4． 國家教委博士點基金項目: 氮烯類化合物結構和反應性能理論研究，3.0萬元，1994.01—1997.12， 項目編號：9342208；

5． 國家自然科學基金項目：與大氣臭氧損耗有關的化學反應過程理論研究，6.0萬元，1995.01—1997.12，項目編號：29473106；

6． 國家自然科學基金項目：電子轉移反應速率問題的理論研究, 11.0萬元，1999.01—2001.12, 項目編號：29873025；

7． 山東省自然科學基金重點項目：多金屬橋聯鐵磁性分子材料的理論設計, 12.0萬元，2000.12—2003.12, 項目編號：Z2000B02；

8． 國家自然科學基金重點項目： 核酸電荷傳遞超快過程的微觀機理研究，40.0萬元，2002.01-2005.12，項目編號：20133020；

9. 中國石油天然氣（集團）總公司：非晶態超高分子聚合物工程熱力學參數理論計算及物系分子力學模擬，30.0萬元，2002.10-2005.06，項目編號：20021030A；

10. 國家自然科學基金項目：三核及簡單一維鏈體系磁相互作用的理論研究，22.0萬元， 2004.01-2006.12，批準號：20373033；

11. 中國石油天然氣（集團）總公司：高性能減阻聚合物的分子設計研究，49.5萬元， 2004.05-2008.12，批準號：GDGS/KJZX/KY1 JL 16-01-03-2003A1；

12.中國石油天然氣（集團）總公司：天然氣減阻劑機理研究，43萬元， 2006.12-2008.12，批準號：2006A-0017；

13.國家科委，國家重點基礎研究發展計劃（973計劃）項目。項目名稱：生命體系識別和調控過程中重要化學問題的基礎研究。課題名稱：組合QM/MM計算方法及其在生物酶中的應用. 45萬元，2004.09-2009.10，課題編號：2004CB719902；

14. 國家自然科學基金重點項目：生物大分子分子識別與質能傳遞過程的理論研究，60.0萬元，2007.01-2010.12，項目編號：20633060；

15. 國家自然科學基金項目：適用于若干生物大分子體系的緊束縛方法研究，33.0萬元，2009.01-2011.12，批準號：20873075；

16. 中國石油天然氣（集團）總公司：油品減阻劑開發與應用研究，600萬元， 2008.11-2010.12，批準號：CNPC-2008-4549-01.

研究成果：

石油儲運減阻增輸及安全節能技術的研究與應用 劉成卜; 張長橋; 魏云鶴; 于萍; 李國平; 主沉浮 山東大學; 中國石油管道公司科技研究中心 2005-08-05。

資料更新中……

論文專著：

發表論文：

1. 劉成卜，鄧從豪，

   氫分子(H2) 基態的相關函數與相關能.

   山東大學學報，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. 劉成卜, 鄧從豪,

   關于彌散函數的幾個結果.

   高等學校化學學報, 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. 劉成卜，鄧從豪，

   BH4-, CH4, NH4+， H4O2+，H4F3+，BH32-，CH3-，NH3,H3O+，H3F2+等電子系的從頭算研究.

   山東大學學報， 1989，24(3), 53.

8. 劉成卜, 曾宗浩, 孫家鐘,

   具有辛群對稱性的一類n電子波函數的研究.

   科學通報, 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, 劉成卜*, 胡海泉, 孫家鐘,

   兩類雙粒子函數建造的n電子波函數的擴展及其應用.

   物理化學學報, 1990, 6, 456.

11. 劉成卜, 李伯符,

   辛群群鏈不可約表示基函數的組態相互作用方法.

   吉林大學學報, 1991, 第一期, 68

12.海泉, 劉成卜*, 金北雁, 孫家鐘,

   具有辛群對稱性的一類價激發n電子波函的性質和應用.

   高等學校化學學報, 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.

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.

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. Sun Huabin, Liu Chengbu*, Zhao Liming,

   Mechanism of the Concerted Ring Expansion of Singlet Cyclopropyl Nitrene.

   Chem. Phys. Letts.,1994, 228, 268.

18. 孫華斌, 劉成卜*, 丁世良， 鄧從豪,

   硅甲基硼烯異構化反應機理研究.

   化學學報, 1994, 52, 740.

19. 孫華斌, 劉成卜*, 鄧從豪,

   環丙基氮烯開、閉環異構化反應理論研究

   化學學報, 1994, 52, 556.

20. 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.

21. 劉成卜, 孫華斌, 鄧從豪,

   硅甲基氮烯異構化反應的理論研究.

   中國科學(B輯), 1994, 24(6), 567.

22. 王沂軒, 劉成卜, 鄧從豪,

   HXLiF(X=B,Al)分子幾何構型的從頭算.

   高等學校化學學報, 1995, 16(19), 1445.(SCIE)

23. 孫華斌, 劉成卜, 關大任,

   大氣臭氧損耗中雙自由基反應機理的量子化學研究.

   環境科學, 1996, 17(2), 32.

24. 孫利鵬, 馬驁, 王沂軒, 劉成卜,

   CF3C(O)F 水合作用的熱力學和動力學理論研究.

   物理化學學報, 1996, 12(4), 361.

25. 馬驁, 孫利鵬, 王沂軒, 劉成卜*, 鄧從豪，

   CF3CO和CF3C(O)O自由基分解反應理論研究.

   高等學校化學學報,1996, 17(5), 777.

26. 劉成卜，

   第4屆中日理論化學討論會述評

   國際學術動態，1997，81，45

27. 孫華斌, 王修德， 劉成卜, 鄧從豪,

   類氮烯NHLiF的構型和異構化理論研究.

   化學學報, 1997, 55, 250.

28. Yufang Zhou, Jiajian Wang, Chengbu Liu,

   The Cluster Study on Doping Energy of a-Si:H.

   Solid State Commun., 1997, 103(11), 615.

29. 王沂軒，劉成卜，孫利鵬，馬驁，

   CF3C(O)F 解離和異構化反應的熱力學和動力學理論研究.

   山東大學學報， 1997, 32(3), 302.

30. 趙黎明，孫華斌，劉成卜，

   大氣臭氧損耗中的 Diels-Alder反應.

   《研究與探索》，上海科學技術出版社，上海，1997 年6月第一版，130-135.

31. 胡海泉， 劉成卜，

   二氟硅雜環丙烯異構化反應的理論研究.

   物理化學學報， 1998，14(4), 349.

32. 盧秀慧，王沂軒，劉成卜， 鄧從豪，

   硅烯與甲醛環加成反應的理論研究.

   化學學報，1998，56，1075-1080.

33. Yufang Zhou and Chengbu Liu，

   Theoretical study of C-H bonds of a-C:H.

   J. Phys.Chem. s. 1998, 59, 1021-1023.

34. 胡海泉，劉成卜，

   雙自由基CF2與O3的反應機理.

   物理化學學報，1998，14, 1104.

35. 胡海泉，劉成卜，

   硅雜環丙烯異構化反應的理論研究.

   化學學報，1998，56，1180.

36. 胡海泉， 劉成卜，

   雙自由基CH2與O3反應機理的理論研究.

   高等學校化學學報，1998，19，2023.

37. 盧秀慧，王沂軒，劉成卜，

   鍺烯與甲醛環加成反應的理論研究.

   高等學校化學學報，1998，19，2001-2004.

38. 胡海泉，劉成卜，

   單重態CCl2與O3反應機理的理論研究.

   化學學報，1999，57，29.

39. 盧秀慧， 王沂軒， 劉成卜，

   二氯硅烯與乙烯和甲醛環加成反應機理的理論研究.

   高等學校化學學報，1999，20，612-615.

40. 盧秀慧，劉成卜，鄧從豪，

   二氟硅烯與甲醛環加成反應機理的理論研究.

   物理化學學報，1999，15，78-81.

41. 盧秀慧， 王沂軒， 劉成卜，

   鍺烯與乙烯環加成反應的理論研究.

   化學學報，1999，57，1343.

42. 張冬菊，李林尉，馮大誠，步宇翔，劉成卜，

   溶液中M(H2O)62+/3+(M=V,Cr,Mn, Fe,Co)自交換電子轉移體系內層重組能和活化能的理論研究.

   高等學校化學學報，1999，20，945-950.

43. 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.

44. 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.

45. 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.

46. 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.

47. 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.

48. 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.

49. 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.

50. Y.F. Zhou and C.B.Liu,

   Theoretical study of HOCl adsorption on ice surface.

   J.Phys. Chem. s., 1999, 60, 2001-2004.

51. 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.

52. 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.

53. 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.

54. 王沂軒， 弭云杰， 劉成卜*，

   類氦離子 1, 3P激發態Schrodinger 方程的直接解.

   化學物理學報，2000，13（3），270-274.

55. 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.

56.Yufang Zhou, Chengbu Liu,

   Ab initio Study of Ice Catalyzation of HOCl +HCl Reaction.

   Int. J. Quantum Chem., 2000,78,281.

57. 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.

58. 劉成卜，

   計算化學要理論與實驗相結合

   國際學術動態，2000，109（4），63.

59. 邊文生, 劉成卜, H.J.Werner,

   ClH2反應體系的一個完全從頭算的勢能面.

   中國科學(B輯), 2000, 30(5), 473.

60. 任燕, 馮大誠, 劉成卜,

   聚醚類材料模型化合物接觸電荷轉移復合物的理論研究.

   山東大學學報, 2000,35(3), 310.

61. 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.

62.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.

63. 楊國生，嚴波，雷林，王文剛，劉成卜，

   三唑烯醇手性識別的分子力學研究.

   高等學校化學學報，2000，21，1745-1747.

64 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.

65. 張冬菊， 胡海泉， 劉永軍，步宇翔，劉成卜，

   Co(H2O)62+/3+體系電子轉移反應動力學的理論研究.

   物理化學學報， 2000，16，855.(SCIE)

66. 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.

67. 劉永軍，劉 英， 趙 顯，劉成卜，

   新型雙重電荷轉移分子的二階非線性光學性質的理論研究.

   化學學報，2001，59，48-55.

68. 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.

69. 劉永軍，劉英，劉成卜*，

   N—甲基—吡咯烷并[3，4]C60衍生物的結構，電子光譜和二階非線性光學性質的理論研究.

   化學學報，2001，59，906.

70. 劉永軍， 劉英 ，趙顯， 劉成卜*，

   氮雜聯苯乙烯系列衍生物的二階非線性光學性質的理論研究.

   高等學校化學學報，2001，22，1016.

71. Haiquan Hu, Dongju Zhang, Yongju Liu, Chengbu Liu*,

   Magnetic Coupling Mechanism in Singly Bridged Binuclear Systems.

   Chem. Phys. Lett. 2001,340,370.

72. 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.

73. Dongju Zhang, Haiquan Hu, Yongjun Liu, Chengbu Liu,

   The electron transfer reaction for Co(H2O)62+/3+.

   J. Mol. Struct. (THEOCH), 2001, 543, 177.

74. 張冬菊, 莊丙游, 劉永軍, 胡海泉, 劉成卜,

   非金屬氧化-還原反應對MO2/MO2-(M=N,S,Cl)電子轉移反應動力學.

   高等學校化學學報, 2001, 22, 810.

75. 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.

76. 胡海泉，劉成卜*，劉永軍，張冬菊，畢思瑋，

   草酸根橋聯雙核銅（II）體系的磁耦合機理.

   化學學報，2001，59，1054.

77. 張冬菊，劉成卜*，

   過渡金屬離子與烷烴反應機理的理論研究.

   化學學報， 2001，59，1406.

78. 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.

79.Chengbu Liu, Haiquan Hu, Xiaohua Yang,

   A practicable parameter describing magnetic interactions.

   Chem. Phys. Letters, 2001,349,89-94.

80. 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.

81. 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.

82.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.

83.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.

84.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.

85. 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.

86. 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.

87.王沂軒，張長橋，劉成卜*，

   超球坐標下引入含簇結構相關函數初探.

   山東大學學報，2002，37（1），70-73.

88.張冬菊，張長橋，劉成卜*，

   過渡金屬離子與烷烴反應機理的理論研究.

   高等學校化學學報， 2002，23，876-879.

89.張冬菊，宋其圣，劉成卜*，

   吩噻嗪與四甲基哌啶氧銨正離子的電子轉移反應動力學研究.

   結構化學，2002，21，325-330.

90.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.

91.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.

92.畢思瑋，劉成卜*，

   以 N-N基團為單橋的雙核Cu(II)體系磁-結構關聯的理論研究.

   化學學報，2002，60（8），1390-1395.

93.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.

94.孟凡翠，步宇翔，劉成卜，

   吡啶-BH3相互作用復合物的理論研究.

   化學學報，2002，60，7-12.

95.Fancui Meng, Yuxiang Bu, Chengbu Liu,

   Theoretical study of the pyridine-BF3 complex.

   J. Mol. Struc. (Theochem) , 2002, 588, 1-8.

96.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.

97. Siwei Bi, Chengbu Liu*, Haiquan Hu,

   Theoretical Study on Magnetostructural Correlation in Unsymmetrical Oxamidocopper (II) Complexes.

   J. Phys. Chem. B, 2002, 106, 10786-10792.

98. Wu Ailing, Liu Chengbu, Zhao Xian, Bian Xiufang,

   Hyperspherical Harmonic Expansions of Potential 1/rjt of Molecular Systems.

   Chin. J Chem., 2002,20,968-971.

99. 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.

100.胡海泉，陳志達，劉成卜，

   端接配體原子的電負性對磁耦合作用的影響.

   化學學報，2002，60，1794-1797.

101.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.

102.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.

103.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.

104.苑世領，劉成卜*，徐桂英，蔡政亭，

   聚合物PVP與表面活性劑AOT相互作用的介觀模擬.

   高等學校化學學報，2003，24，1048-1051.

105.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.

106. Chengbu Liu, Dongju Zhang, Wensheng Bian,

   Theoretical investigation of the reaction of Co+ with OCS.

   J. Phys. Chem. A, 2003, 107, 8618-8622.

107. Dongju Zhang, Chengbu Liu*, Wensheng Bian,

   Theoretical study of the reactivity of Fe+ toward OCS.

   J. Phys. Chem. A, 2003, 107, 8955-8960.

108. 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.

109. 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.

110. 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.

111. 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.

112.劉成卜，武劍，鄭斌，

   應當進一步加強處理復雜化學體系的理論方法研究.

   《新世紀的物理化學——學科前沿與展望》，國家自然科學基金委員會組編，北京，科學出版社，2004年4月第一版，81-98.

113. 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, 2004,389,421-426.

114. 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.

115.徐為人，王建武，劉成卜*，

   苯甲醛肟偶極互變反應的理論研究.

   高等學校化學學報，2004，25，880.

116. 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.

117.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.

118. 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.

119.張長橋，魏云鶴，秦敬玉，劉成卜*，

   熱浸鍍過程上浮熔渣形核期原子團簇研究.

   中國科學，B輯，2004，34，329-333.

120.孫友敏，劉成卜*，王若曦，

   銅（II）氮氧自由基配合物鐵磁耦合機理的理論研究.

   化學學報，2004，62，2303-2307.

121.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.

122.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.

123.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.

124.Fancui Meng, Huanjie Wang, Weiren Xu, Chengbu Liu*,

   Theoretical Study of GC+/GC base derivatives.

   Chem. Phys.，2005, 308, 117-123.

125.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.

126.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.

127.孫友敏，王若曦，劉成卜*，

   氫鍵橋聯雙合銅配合物磁耦合的密度泛函研究.

   高等學校化學學報，2005，26，294-298.

128.張月梅，王若曦，徐為人，劉成卜*，

   氧化腈與丙炔1，3-偶極環加成反應中區域選擇性的理論研究.

   化學學報，2005，63，567-571.(SCI)

129.楊春杰，陳曉，趙繼寬，劉成卜，

   銀納米粒子表面油酸鹽吸附的分子模擬.

   化學學報，2005，63，769-773.

130.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.

131.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.

132. 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.

133.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.

134.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.

135. 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.

136.齊元華，關大任，劉成卜，

   分子線電導問題的密度泛函研究：分子-電極耦合形貌以及分子間相互作用對傳輸特性的影響.

   中國科學 B，2005，1-6.

137.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.

138.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.

139.Yuemei Zhang, Dongju Zhang, and Chengbu Liu*,

   Novel Chemical Sensor for Cyanides: Boron-Doped Carbon Nanotubes.

   J. Phys. Chem. B, 2006,110,4671-4674.

140.林憲杰，徐為人，王建武，劉成卜*，

   對甲氧基苯甲醛肟晶體結構、紅外光譜及分子間相互作用的實驗與理論研究.

   高等學校化學報，2006，27，897-900.

141. Lin Xianjie, Zhang Dongju, Liu Chengbu*,

   Computational Evidence for the Smallest Boron Nanotube.

   Chin. Chem. Letters, 2006, 17, 851.

142. 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.

143.Bin Zheng, Jian Wu, Wenqi Sun, Chengbu Liu*,

   Trapping and hopping of polaron in DNA periodic stack.

   Chem. Phys. Letters, 2006,425,123-127.

144.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.

145.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.

146.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.

147.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.

148.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.

149. 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.

150. 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.

151.Qi Yuanhua，Guan Daren，Liu Chengbu,

   DFT Study of the Transport Properties of Molecular Wire at Low Bias.

   Chin. J.Chem.2006, 326-330.

152. 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.

153. 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.

154. 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.

155. Dongju Zhang, Guanlun Guo, Chengbu Liu，

   New route for stabilizing silicon fullerenes.

   J. Phys. Chem. B, 2006, 110, 14619-14622.

156.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.

157. 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.

158. 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.

159.郭冠倫，朱榮秀，張冬菊，劉成卜，

   二元硅氧環與CFn (n=1-3)自由基反應的理論研究.

   化學學報, 2006, 20, 2046-2050.

160.王若曦，張冬菊，武劍，劉成卜*，

   硼氮摻雜的碳納米管對硫化氫氣敏性能的理論研究.

   化學學報，2007，65，107-110.

161.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.

162.林憲杰，徐為人，武劍，劉成卜*，

   苯甲醛肟與炔丙醇偶極環加成反應的理論研究.

   化學學報，2007，65，930-936.

163. Dongju Zhang, Chen Ma, Chengbu Liu，

   Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes.

   J. Phys.Chem. C , 2007, 111, 17099-17103.

164.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.

165. 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.

166. 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.

167.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.

168.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.

169.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.

170.Ruoxi Wang, Dongju Zhang, Rongxiu Zhu, Chengbu Liu*,

   Density functional theory study of BnC (n = 1–7) clusters.

   J．Mol. Struct: THEOCHEM, 2007, 817, 119-123.

171.王若曦，張冬菊，朱榮秀，劉成卜*，

   硼碳團簇BnC2 (n＝1～6)的理論研究.

   化學學報，2007，19，2092－2096.

172.張秀青，苑世領，徐桂英，劉成卜，

   水溶液中Pluronic嵌段共聚物聚集行為的介觀模擬

   物理化學學報，2007，139-144.

173.朱學英，張冬菊，劉成卜*，

   N-烷基吡啶陽離子及其與若干陰離子形成的離子對結構的理論研究

   化學學報，2007，65，2701-2706.

174.延輝，苑世領，劉成卜，

   烯烴分子在氫終止Si(100)-2×1表面的自由基鏈反應.

   物理化學學報，2008，8-12.

175.朱榮秀，張冬菊，王若曦，劉成卜*，

   雙官能團硫脲催化丙交酯開環聚合反應的理論研究.

   化學學報，2008，66，885-889.

176. Lili Wang, Youmin Sun, Zhongnan Qi, Chengbu Liu*,

   Magnetic Interaction in Two Heterobidged Dinuclear Copper(II) Complexes: Orbital

   Complementarity or Countercomplementarity?.

   J.Phys.Chem.A, 2008,112,8418-8422.

177. Lin Xianjie, Wang Qiang, Wu Jian, Liu Chengbu*,

   DFT Study on the Mechanism of DNA Damage Caused by the Isomerization of DNA Purine Base.

   J. Theor. Comp. Chem., 2008, 7, 457-472.

178.Xiaofeng Wei,Dongju Zhang*,Chengbu Liu*,

   A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings.

   Journal of Molecular Structure: THEOCHEM, 2008,859 1–6.

179.Hui Sun, Jinghua Li, Dongju Zhang*, Chen Ma*, Chengbu Liu,

   Theoretical evidence on O–N type smiles rearrangement mechanism: a computational study on

   the intramolecular cyclization of N-methyl-2-(2-chloropyridin-3-yloxy)-acetamide anion.

   J. Phys. Org. Chem. 2008, 21 215–218.

180. Gang Yang, Xiaomin Wu, Yuanguang Zu, Chengbu Liu, Yujie Fu, Lijun Zhou,

   Proton Transfer at the Carboxylic Sites of Amino Acids: A Single Water Molecule Catalyzed Process.

   Int. J. Quantum Chem. 2008, 109, 320-327.

181.Gang Yang, Yuanguang Zu, Chengbu Liu, Yujie Fu, Lijun Zhou,

   Stabilization of Amino Acid Zwitterions with Varieties of Anionic Species: The Intrinsic Mechanisms.

   J. Phys. Chem. B 2008, 112, 7104-7110.

182. Dongju Zhang*, Peng Liu and Chengbu Liu*,

   Thinnest Titanium Dioxide Nanowires Assembled by Ti2O4 Building Blocks.

   J．Phys. Chem. C （Letter）2008, 112, 16729–16732.

183.Peng Cui, Jian Wu, Guiqing Zhang, Chengbu Liu*，

   Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules.

   Sci. China Ser. B，2008，51，1182-1186.

184. 劉莉,朱榮秀,張冬菊,劉成卜*，

   甲醇協助丙交酯開環聚合反應的理論研究,

   高等學校化學學報, 2008, 29, 2420-2424.

185.韓哲，張冬菊，劉成卜*，

   Au10團簇結構與電性質的理論研究，

   化學學報, 2009, 67, 387-391.

186.Yingying Wang, Dongju Zhang*, Rongxiu Zhu, Changqiao Zhang, Chengbu Liu*,

   A Density Functional Theory Study of the Water-Gas Shift Reaction Promoted by Neutral,Anionic,

   and Cationic Gold Dimers,

   J. Phys. Chem. C, 2009, 113, 6215-6220.

187.Gang Yang,Yuangang Zu,Yujie Fu,Lijun Zhou,Rongxiu Zhu,Chengbu Liu*,

   Assembly and Stabilization of Multi-Amino Acid Zwitterions by the Zn(II) Ion: A Computational Exploration,

   J. Phys. Chem. B, 2009, 113, 4899-4906.

188. Gang Yang, Lijun Zhou, Chengbu Liu*,

   Glycine Canonical and Zwitterionic Isomers within Zeolites,

   J. Phys. Chem. B, 2009, 113, 10399-10402.

189.Gang Yang, Lijun Zhou, Yuangang Zu, Yujie Fu, Rongxiu Zhu, Chengbu Liu*,

   Effects of side chains in gas-phase amino acids: Conformational analysis and relative stabilities

   J. Mol. Struc.: THEOCHEM, 2009, 901, 81-87.

190.Hui Sun, Dongju Zhang*, Chengbu Liu, Changqiao Zhang,

   Geometrical and electronic structures of the dication and ion pair in the geminal dicationic

   ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide,

   J. of Mol. Structure: THEOCHEM, 2009, 900, 37-43.

191. Zhe Han, Dongju Zhang, Youmin Sun, Chengbu Liu*,

   Reexamination of the reaction of 4-chlorophenol with hydroxyl radical,

   Chem. Phys. Letters, 2009, 474, 62-66.

192.Guiqing Zhang, PengCui, Jian Wu, Chengbu Liu*,

   Structural fluctuation effect on the polaron in DNA,

   Phys. B, 2009, 404, 1485-1489.

193.Guiqing Zhang, Peng Cui, Jian Wu, Chengbu Liu*,

   Polaron transport between DNA segments: annihilating and creating,

   Chem. Phys. Letters, 2009, 471,163-167.

194.Rong-Xiu Zhu, Ruo-Xi Wang, Dong-Ju Zhang*, Cheng-Bu Liu,

   A Density Functional Theory Study on the Ring-Opening Polymerization of D-Lactide Catalyzed

   by a Bifunctional-Thiourea Catalyst,

   Aust. J. Chem., 2009, 62, 157-164.

195. YANG Gang, LIU Cheng-Bu, ZU Yuan-Gang, FU Yu-Jie, ZHOU Li-Jun,

   Discrimination of Glycine Enantiomers by the Biologically Important Phosphocompounds: A Theoretical Prediction

   Chi. J. Struct. Chem., 2009, 28, 559-564.

196.宋其圣, 郭新利, 苑世領, 劉成卜,

   十二烷基苯磺酸鈉在SiO2表面聚集的分子動力學模擬

   物理化學學報, 2009, 25,1053-1058.

197.李振泉, 郭新利, 王紅艷, 李青華, 苑世領, 徐桂英, 劉成卜,

   陰離子表面活性劑在油水界面聚集的分子動力學模擬

   物理化學學報, 2009, 25, 6-12. .

198. Xiaofeng Wei, Dongju Zhang,Chengbu Liu*,

   Characterizing the Properties of the Cation and Ion Pair for the Cyclic Tetramethylguanidinium Nitrate Ionic liquid,

   J. Mol. Stru., THEOCHEM, 2009, 909, 1-5.

199. Yefei Wang, Gang Yang, Chengbu Liu*,

   Electron transfers in proteins: investigations with a modified through-bond coupling model

   Phys.Rev.E, 2009, 80, 021927.

200. Baoping Ling，Zhiguo Wang, Rui Zhang, Xianhua Meng, Yongjun Liu*, Changqiao Zhang,

   Chengbu Liu*,

   Theoretical studies on the interaction of modified pyrimidines and purines with purine riboswitch.

   J.Mol. Graph. Model., 2009, 28, 37-45.

201. Li-Li Wang, You-Min Sun, Zhang-Yu Yu, Zhong-Nan Qi , Cheng-Bu Liu*,

   Theoretical Investigation on Triagonal Symmetry Copper Trimers: a gneto-Structural

   Correlation and Spin Frustration,

   J.Phys.Chem.A，2009, 113,10534-10539.

202. Zhiguo Wang, Baoping Ling, Rui Zhang, Yourui Suo, Yongjun Liu*, Zhangyu Yu, Chengbu Liu*,

   Docking and molecular dynamics studies toward the binding of new natural phenolic marine

   inhibitors and aldose reductactase.

   J. Mol. Graph. Model. 2009, 28,162-169.

203. Baoping Ling, Zhiguo Wang, Rui Zhang, Xianghua Meng, Yongjun Liu*,Changqiao Zhang,

   Chengbu Liu*,

   Theoretical studies on the interaction of modified pyrimidines and purines with purine

   riboswich.

   J. Mol. Graph. Model. 2009, 28, 37-45.

204. Rui Zhang, Zhiguo Wang, Baoping Ling, Yongjun Liu*, Chengbu Liu,

   Docking and molecular dynamics studies on the interaction of four imidazoline derivatives

   with potassium ion channel (Kir6.4).

   Mol. Simul., 2009, 1-9.

206. Yefei Wang, Zhangyu Yu, Jian Wu, Gang Yang, Chengbu Liu*,

   Electron delocalization and transfer in polypeptide chains

   J. Phys. Chem.A, 2009,113,10521-10526.

206. Xiaofeng Wei, Dongju Zhang, Changqiao Zhang, Chengbu Liu*,

   Theoretical study of the Michael addition of acetylacetone to methyl vinyl ketone

   catalyzed by the ionic liquid 1-butyl-3-methylimidazolium hydroxide,

   Inter. J Quantum Chem., 2010, 110, 1056-1062.

207. Yingying Wang, Dongju Zhang*, Zhangyu Yu, Chengbu Liu*,

   Mechanism of N2O Formation During NO Reduction on the Au(111) Surface

   J. Phys. Chem. C. 2010, 114, 2711–2716

 

榮譽獎勵：

1． 1991年，國家教委和國務院學位委員會授予“做出突出貢獻的中國博士學位獲得者”榮譽稱號。證書號碼：91—273.

2． 1998年， 享受政府特殊津貼，證書號碼：政府特殊津貼第（97）3600175號.

3． 1986年，國家教委科技進步二等獎，獲獎項目：量子化學基礎理論研究.(當時不發證書).

4． 1991年，國家教委科技進步二等獎，獲獎項目：量子化學和分子反應動力學的理論及應用. 證書號碼：90—21507.

5． 1996年，中國人民解放軍科技進步二等獎，獲獎項目：廣義雙自由基氮烯、硼烯結構和反應性能的量子化學研究. 證書號碼：96—2—23—2.

6． 1997年，山東省科學進步三等獎，獲獎項目：荷移動力學機制的相關性質研究. 證書號碼：97—3—289—3.

7． 1996年，山東大學優秀科技成果一等獎，獲獎項目：氮烯類化合物結構和反應性能理論研究.

8． 2002年，山東高等學校優秀科研成果一等獎，獲獎項目：多金屬體系磁耦合行為的理論研究.

9． 2007年，山東省科學技術協會，山東省自然科學學術創新獎一等獎，，項目名稱：硼、碳、硅基半導體 納米材料結構與性能的理論研究. 證書號碼：CX07-L1-03-02.