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  • 劉成卜

    劉成卜

    碩士研究生導(dǎo)師 博士研究生導(dǎo)師1993年3月晉升為教授,1995年被遴選為博士生導(dǎo)師,享受?chē)?guó)務(wù)院特殊津貼,F(xiàn)為山東大學(xué)物理化學(xué)省級(jí)重點(diǎn)學(xué)科負(fù)責(zé)人,山東大學(xué)化學(xué)與化工學(xué)院學(xué)術(shù)委員會(huì)副主任,山東省化學(xué)化工學(xué)會(huì)理事,山東省化學(xué)化工學(xué)會(huì)物理化學(xué)專(zhuān)業(yè)委員會(huì)主任,中國(guó)化學(xué)會(huì)理論與計(jì)算化學(xué)專(zhuān)業(yè)委員會(huì)委員,中國(guó)化學(xué)會(huì)化學(xué)動(dòng)力學(xué)專(zhuān)業(yè)委員會(huì)委員,《化學(xué)物理學(xué)報(bào)》等學(xué)報(bào)編委。曾任國(guó)家自然科學(xué)基金評(píng)委。 先后3次在國(guó)際學(xué)術(shù)會(huì)議上做特邀報(bào)告,5次作大會(huì)報(bào)告。

    人物基本信息

      姓 名 劉成卜    性 別 男   出生日期 1948-09-01   職 稱(chēng) 教授(博導(dǎo))   研究類(lèi)別 物理化學(xué)   工作單位 理論 化學(xué)研究所

    學(xué)術(shù)簡(jiǎn)介

    教學(xué)經(jīng)歷   1980.09-1986.07  山東大學(xué)化學(xué)系 研究生,   1986年7月獲理學(xué)博士學(xué)位。導(dǎo)師: 中科院院士 鄧從豪教授。   1987.08-1989.08  吉林大學(xué) 理論化學(xué)研究所做 博士后。導(dǎo)師:中科院院士 孫家鐘教授。   1996.08-1996.12  日本京都大學(xué),從事生物分子理論合作研究。合作者: 福井謙一教授( 諾貝爾化學(xué)獎(jiǎng)獲得者)、山邊時(shí)雄教授。   2000.08 -2000.12  日本筑波大學(xué), 從事 溶液理論合作研究。合作者:菊池修教授1993年3月晉升為教授,1995年被遴選為 博士生導(dǎo)師,享受 國(guó)務(wù)院特殊津貼。現(xiàn)為山東大學(xué)物理化學(xué)省級(jí)重點(diǎn)學(xué)科負(fù)責(zé)人, 山東大學(xué)化學(xué)與化工學(xué)院 學(xué)術(shù)委員會(huì)副主任,山東省化學(xué)化工學(xué)會(huì)理事,山東省化學(xué)化工學(xué)會(huì)物理化學(xué)專(zhuān)業(yè)委員會(huì)主任, 中國(guó)化學(xué)會(huì)理論與計(jì)算化學(xué)專(zhuān)業(yè)委員會(huì)委員,中國(guó)化學(xué)會(huì) 化學(xué)動(dòng)力學(xué)專(zhuān)業(yè)委員會(huì)委員,《 化學(xué)物理學(xué)報(bào)》等學(xué)報(bào)編委。曾任 國(guó)家自然科學(xué)基金評(píng)委。 國(guó)際學(xué)術(shù)會(huì)議上的貢獻(xiàn)   先后3次在國(guó)際學(xué)術(shù)會(huì)議上做特邀報(bào)告,5次作大會(huì)報(bào)告。主講課程 1、 高等數(shù)學(xué) 2、高等 量子化學(xué) 3、分子 光譜學(xué)4、 李群與李代數(shù) 研究領(lǐng)域和興趣 1. 量子化學(xué)理論方法研究; 2. 分子反應(yīng)動(dòng)力學(xué)理論方法研究;3. 微觀與 介觀體系的 分子模擬方法研究;4. 生命、藥學(xué)及 材料科學(xué)中的理論化學(xué)問(wèn)題。

    主要論著

      1. 劉成卜,鄧從豪,“氫分子(H2) 基態(tài)的 相關(guān)函數(shù)與相關(guān)能”, 山東大學(xué)學(xué)報(bào),1985年,第2期,104.2. Deng Conghao, Liu Chengbu,“N-Represent ability and Method of Linear Variation of Second-Order Reduced Density Matr ices”, 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(guān)于彌散函數(shù)的幾個(gè)結(jié)果”, 高等學(xué);瘜W(xué)學(xué)報(bào), 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(xué)學(xué)報(bào), 1989,24(3), 53.8. 劉成卜, 曾宗浩, 孫家鐘,“具有 辛群對(duì)稱(chēng)性的一類(lèi)n電子波函數(shù)的研究”, 科學(xué)通報(bào), 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(lèi)雙粒子函數(shù)建造的n電子波函數(shù)的擴(kuò)展及其應(yīng)用”, 物理化學(xué)學(xué)報(bào), 1990, 6, 456.11. 劉成卜, 李伯符,“辛群群鏈不可約表示基函數(shù)的組態(tài)相互作用方法”, 吉林大學(xué)學(xué)報(bào), 1991, 第一期, 68.12. 胡海泉, 劉成卜*, 金北雁, 孫家鐘, “具有辛群對(duì)稱(chēng)性的一類(lèi)價(jià)激發(fā)n電子波函的性質(zhì)和應(yīng)用”, 高等學(xué)校化學(xué)學(xué)報(bào), 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 Uni molecules 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. 劉成卜, 孫華斌, 鄧從豪,“硅甲基硼烯 異構(gòu)化為硅硼雜烯機(jī)理理論研究”,中國(guó)博士后論文集, 國(guó)防工業(yè)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. 孫華斌, 劉成卜*, 丁世良, 鄧從豪, “硅甲基硼烯 異構(gòu)化反應(yīng)機(jī)理研究”, 化學(xué)學(xué)報(bào), 1994, 52, 740.20. 孫華斌, 劉成卜*, 鄧從豪, “環(huán)丙基氮烯開(kāi)、閉環(huán)異構(gòu)化反應(yīng)理論研究”, 化學(xué)學(xué)報(bào), 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. 劉成卜, 孫華斌, 鄧從豪, “硅甲基氮烯異構(gòu)化反應(yīng)的理論研究”, 中國(guó)科學(xué)(B輯), 1994, 24(6), 567. (SCI)23. 王沂軒, 劉成卜, 鄧從豪,“HXLiF(X=B,Al)分子幾何構(gòu)型的從頭算”,高等學(xué)校化學(xué)學(xué)報(bào), 1995, 16(19), 1445.(SCIE)24. 孫華斌, 劉成卜, 關(guān)大任,“ 大氣臭氧損耗中 雙自由基反應(yīng)機(jī)理的量子化學(xué)研究”,環(huán)境科學(xué), 1996, 17(2), 32.25. 孫利鵬, 馬驁, 王沂軒, 劉成卜, “CF3C(O)F 水合作用的熱力學(xué)和動(dòng)力學(xué)理論研究”, 物理化學(xué)學(xué)報(bào), 1996, 12(4), 361.26. 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(yīng)理論研究”, 高等學(xué);瘜W(xué)學(xué)報(bào),1996, 17(5), 777.(SCIE)27 劉成卜,“第4屆中日理論化學(xué)討論會(huì)述評(píng)”, 國(guó)際學(xué)術(shù)動(dòng)態(tài),1997,81,4528. 孫華斌, 王修德, 劉成卜, 鄧從豪, “類(lèi)氮烯NHLiF的構(gòu)型和異構(gòu)化理論研究”, 化學(xué)學(xué)報(bào), 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. 王沂軒,劉成卜,孫利鵬,馬驁,“CF3C(O)F 解離和異構(gòu)化反應(yīng)的熱力學(xué)和動(dòng)力學(xué)理論研究”,山東大學(xué)學(xué)報(bào), 1997, 32(3),302.31. 趙黎明,孫華斌,劉成卜,“大氣臭氧損耗中的 Diels-Alder反應(yīng)”,《研究與探索》, 上?茖W(xué)技術(shù)出版社,上海,1997 年6月第一版,130-135.32. 胡海泉, 劉成卜,“二氟硅 雜環(huán)丙烯異構(gòu)化反應(yīng)的理論研究”, 物理化學(xué)學(xué)報(bào), 1998,14(4), 349.(SCIE)33. 盧秀慧,王沂軒,劉成卜, 鄧從豪, “硅烯與甲醛 環(huán)加成反應(yīng)的理論研究”,化學(xué)學(xué)報(bào),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,劉成卜,“雙自由基CF2與O3的反應(yīng)機(jī)理”,物理化學(xué)學(xué)報(bào),1998,14, 1104.(SCIE)36. 胡海泉,劉成卜,“硅雜環(huán)丙烯異構(gòu)化反應(yīng)的理論研究”,化學(xué)學(xué)報(bào),1998,56,1180. (SCI)37. 胡海泉, 劉成卜,“雙自由基 CH2與O3反應(yīng)機(jī)理的理論研究”,高等學(xué)校化學(xué)學(xué)報(bào),1998,19,2023.(SCIE)38. 盧秀慧,王沂軒,劉成卜,“鍺烯與甲醛環(huán)加成反應(yīng)的理論研究”,高等學(xué);瘜W(xué)學(xué)報(bào),1998,19,2001-2004.(SCIE)39. 胡海泉,劉成卜,“ 單重態(tài)CCl2與O3反應(yīng)機(jī)理的理論研究”,化學(xué)學(xué)報(bào),1999,57,29.(SCI)40. 盧秀慧, 王沂軒, 劉成卜,“二氯硅烯與乙烯和甲醛環(huán)加成反應(yīng)機(jī)理的理論研究”,高等學(xué);瘜W(xué)學(xué)報(bào),1999,20,612-615 (SCI)41. 盧秀慧,劉成卜,鄧從豪,“二氟硅烯與甲醛環(huán)加成反應(yīng)機(jī)理的理論研究”,物理化學(xué)學(xué)報(bào),1999,15,78-81.(SCIE)42. 盧秀慧, 王沂軒, 劉成卜,“鍺烯與乙烯環(huán)加成反應(yīng)的理論研究”,化學(xué)學(xué)報(bào),1999,57,1343.(SCI)43. 張冬菊,李林尉, 馮大誠(chéng), 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(zhuǎn)移體系內(nèi)層重組能和 活化能的理論研究”,高等學(xué);瘜W(xué)學(xué)報(bào),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. 王沂軒, 弭 云杰, 劉成卜*, “類(lèi)氦離子 1, 3P 激發(fā)態(tài)Schrodinger 方程的直接解“, 化學(xué)物理學(xué)報(bào),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. 劉成卜,“ 計(jì)算化學(xué)要理論與實(shí)驗(yàn)相結(jié)合”,國(guó)際學(xué)術(shù)動(dòng)態(tài),2000,109(4),63.60. 邊文生, 劉成卜, H.J.Werner, "ClH2反應(yīng)體系的一個(gè)完全從頭算的 勢(shì)能面", 中國(guó)科學(xué)(B輯), 2000, 30(5), 473. (SCI)61. 任燕, 馮大誠(chéng), 劉成卜, " 聚醚類(lèi)材料 模型化合物接觸 電荷轉(zhuǎn)移復(fù)合物的理論研究", 山東大學(xué)學(xué)報(bào), 2000,35(3), 310.62. 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. 楊國(guó)生, 嚴(yán)波, 雷林, 王文剛,劉成卜,“三唑烯醇 手性識(shí)別的 分子力學(xué)研究”,高等學(xué);瘜W(xué)學(xué)報(bào),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. 張冬菊, 胡海泉, 劉永軍,步宇翔,劉成卜,“Co(H2O)62+/3+體系電子轉(zhuǎn)移 反應(yīng)動(dòng)力學(xué)的理論研究”,物理化學(xué)學(xué)報(bào), 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. 劉永軍,劉 英, 趙 顯,劉成卜,“新型雙重電荷轉(zhuǎn)移分子的二階 非線(xiàn)性光學(xué)性質(zhì)的理論研究”, 化學(xué)學(xué)報(bào),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. 劉永軍, 劉英,劉成卜*,“N—甲基— 吡咯烷并[3,4] C60衍生物的結(jié)構(gòu), 電子光譜和二階非線(xiàn)性光學(xué)性質(zhì)的理論研究”,化學(xué)學(xué)報(bào),2001,59,906.(SCI) 71. 劉永軍, 劉英 , 趙顯, 劉成卜*,“氮雜聯(lián) 苯乙烯系列衍生物的二階非線(xiàn)性光學(xué)性質(zhì)的理論研究”, 高等學(xué);瘜W(xué)學(xué)報(bào),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. 張冬菊, 莊丙游, 劉永軍, 胡海泉, 劉成卜, “非金屬氧化- 還原反應(yīng)對(duì)MO2/MO2-(M=N,S,Cl)電子轉(zhuǎn)移反應(yīng)動(dòng)力學(xué)”, 高等學(xué);瘜W(xué)學(xué)報(bào), 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,劉成卜*,劉永軍,張冬菊, 畢思瑋,“ 草酸根橋聯(lián)雙核銅(II)體系的 磁耦合機(jī)理”, 化學(xué)學(xué)報(bào),2001,59,1054.(SCI)78. 張冬菊,劉成卜*, “ 過(guò)渡金屬離子與烷烴反應(yīng)機(jī)理的理論研究”, 化學(xué)學(xué)報(bào), 2001,59,1406.(SCI)79. Zhang Dongju, Liu Chengbu*, Hu Haiquan, Liu Yongjun, “Density Functional Studies of the C-F Bond Activation 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.王沂軒, 張長(zhǎng)橋,劉成卜*,“超 球坐標(biāo)下引入含簇結(jié)構(gòu)相關(guān)函數(shù)初探”,山東大學(xué)學(xué)報(bào),2002,37(1),70-73.88.張冬菊,張長(zhǎng)橋,劉成卜*,“過(guò)渡金屬離子與烷烴反應(yīng)機(jī)理的理論研究”,高等學(xué)校化學(xué)學(xué)報(bào), 2002,23,876-879.(SCI) 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(zhuǎn)移反應(yīng)動(dòng)力學(xué)研究”, 結(jié)構(gòu)化學(xué),2002,21,325-330.(SCI)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. (SCI)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. (SCI)92.畢思瑋,劉成卜*,“以 N-N基團(tuán)為單橋的雙核Cu(II)體系磁-結(jié)構(gòu)關(guān)聯(lián)的理論研究”,化學(xué)學(xué)報(bào),2002,60(8),1390-1395. (SCI)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.(SCI)94.孟凡翠,步宇翔,劉成卜,“吡啶-BH3相互作用復(fù)合物的理論研究”,化學(xué)學(xué)報(bào),2002,60,7-12. (SCI)95.Fancui Meng, Yuxiang Bu, Chengbu Liu, “Theoretical study of the pyridine-BF3 complex”, J. Mol. Struc. (Theochem) , 2002, 588, 1-8. (SCI)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. (SCI)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. (SCI)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.(SCI)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.(SCI)100. 周玉芳,劉成卜*, “有機(jī) 生色團(tuán)分子的內(nèi)部極化機(jī)制”,高等學(xué);瘜W(xué)學(xué)報(bào),2002,23(增刊),191-193.(SCI)101.孟凡翠,劉成卜*, “ 吡啶-BX3(X=H,F,Cl)相互作用的理論研究”,高等學(xué);瘜W(xué)學(xué)報(bào),2002,23(增刊),313-316.(SCI)102.胡海泉, 陳志達(dá),劉成卜,“端接配體原子的電負(fù)性對(duì)磁耦合作用的影響”,化學(xué)學(xué)報(bào),2002,60,1794-1797.((SCI)103.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)104.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)105.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)106.苑世領(lǐng),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(xué)校化學(xué)學(xué)報(bào),2003,24,1048-1051.(SCI)107.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)108. Chengbu Liu, Dongju Zhang, Wensheng Bian, “Theoretical investigation of the reaction of Co+ with OCS”, J. Phys. Chem. A, 2003, 107, 8618-8622. (SCI)109 Dongju Zhang, Chengbu Liu*, Wensheng Bian, “Theoretical study of the reactivity of Fe+ toward OCS”, J. Phys. Chem. A, 2003, 107, 8955-8960. (SCI) 110. 徐為人,劉成卜*, 王建武,“四氫 小檗堿的三維結(jié)構(gòu)和 核磁共振的理論研究”, 中草藥,2003,34(12),1068-1071.111.徐為人,劉成卜*,王建武,“ 粉防己堿三維 構(gòu)象的 分子動(dòng)力學(xué)模擬”, 天津中草藥,2003,20(5),67-73.112. 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)113. 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)114. 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)115. 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)116.劉成卜,武劍, 鄭斌,“應(yīng)當(dāng)進(jìn)一步加強(qiáng)處理復(fù)雜化學(xué)體系的理論方法研究”,《新世紀(jì)的物理化學(xué)——學(xué)科前沿與展望》, 國(guó)家自然科學(xué)基金委員會(huì)組編,北京, 科學(xué)出版社,2004年4月第一版,81-98.117. 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.(SCI)118. 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)119.徐為人,王建武,劉成卜*,“ 苯甲醛肟偶極互變反應(yīng)的理論研究”,高等學(xué)校化學(xué)學(xué)報(bào),2004,25,880.(SCI)120. 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.121.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)122. 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)123.張長(zhǎng)橋, 魏云鶴,秦敬玉,劉成卜*,“熱浸鍍過(guò)程上浮 熔渣形核期 原子團(tuán)簇研究”,中國(guó)科學(xué),B輯,2004,34,329-333.(SCI)124.孫友敏,劉成卜*, 王若曦,“銅(II) 氮氧自由基 配合物鐵磁耦合機(jī)理的理論研究”, 化學(xué)學(xué)報(bào),2004,62,2303-2307. (SCI)125.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., 2004,51,12611266.(SCI)126.Fancui Meng, Huanjie Wang, Weiren Xu, Chengbu Liu*, “Theoretical Study of GC+/GC base derivatives”, Chem. Phys.,2005, 308, 117-123.(SCI)127.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) 128.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)129.孫友敏,王若曦,劉成卜*,“氫鍵橋聯(lián)雙合銅配合物磁耦合的 密度泛函研究”,高等學(xué);瘜W(xué)學(xué)報(bào),2005,26,294-298.(SCI)130. 張?jiān)旅,王若曦,徐為人,劉成?,“氧化腈與 丙炔1,3-偶極環(huán)加成反應(yīng)中 區(qū)域選擇性的理論研究”,化學(xué)學(xué)報(bào),2005,63,567-571.(SCI)131. 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(xué)學(xué)報(bào),2005,63,769-773.(SCI)132.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)133.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)134.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)135. 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)136.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)

    科研項(xiàng)目

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