刘成卜
个性化签名
- 姓名:刘成卜
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:
刘成卜,男,1948年8月生,1980年9月至1986年7月为山东大学化学系研究生,师从中科院院士邓从豪教授开展量子化学基础理论研究,于1986年7月获理学博士学位。1987年8月至1989年8月在吉林大学理论化学研究所做博士后,师从中科院院士孙家钟教授开展量子化学多体理论研究。1993年3月在山东大学晋升为教授,1995年10月被遴选为博士生导师。1996年在日本京都大学基础化学研究所与福井谦一教授(诺贝尔化学奖获得者)、山边时雄教授合作,从事生物分子理论研究。2000年在日本筑波大学与菊池修教授(筑波大学副校长)合作,从事溶液理论研究。
现为山东大学物理化学省级重点学科负责人,山东大学化学与化工学院学术委员会副主任,山东省化学化工学会理事,山东省化学化工学会物理化学专业委员会主任,中国化学会理论与计算化学专业委员会委员,中国化学会化学动力学专业委员会委员,《化学物理学报》等学报编委。曾连续两届担任国家自然科学基金评委,享受国务院特殊津贴。
先后完成国家自然科学基金七五和八五重大项目各一项,主持并完成国家自然科学基金面上项目三项,国家教委博士点基金项目一项,博士后基金项目一项,国家重点实验室基金项目一项,山东省自然科学基金重点项目一项。现正承担国家重点基础研究发展计划(973计划)子课题一项,国家自然科学基金重点项目子课题一项,主持国家自然科学基金面上项目一项,中国石油天然气总公司项目两项,。已在《中国科学》、《 Chem-Eur. J.》、《J. Chem. Phys.》、《J. Phys. Chem. B》等国内外著名学术刊物上发表学术论文130多篇。科研成果先后获得学校及省部级奖励共13项,其中省部级科技进步二等奖4项。先后在国内及国际学术会议上做特邀报告或大会报告10余次。1991年被国家教委和国务院学位委员会授予"做出突出贡献的中国博士学位获得者"称号。
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1389
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269
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成果数
7
刘成卜, Fancui Meng, Chengbu Liu *, Weiren Xu
Chemical Physics Letters 373(2003)72-78,-0001,():
-1年11月30日
The substituent effect on geometries, energies, frequencies and charge distributions of the various DNA base pair derivatives was evaluated using density functional theory at B3LYP/6-31G* level. The results indicate that the fluorinesubstituted cytosine has great influence over the stabilization energy of the various C∶G derivatives while the nitrosubstituted thymine affects the stabilization energies most deeply among all the A∶T derivatives. The N-H stretching vibrational frequency is red shifted and the shift is almost linear correlated with the N-H bond length elongation. There is no direct relationship between the charge distribution and the stabilization energy.
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刘成卜, You-Min Sun, Cheng-Bu Liu, * Xian-Jie Lin and Si-Wei Bi
New, J.Chem., 2004, 28, 270-274,-0001,():
-1年11月30日
A theoretical study on the magneto-structural correlation in binuclear Cu (Ⅱ) complexes bridged by the imidazolate anion has been performed using the broken-symmetry approach with the framework of density functional theory (DFT). The calculated results show that the variational trends of the magnetic coupling constant J with geometrical parameters are different for two models. The magnetic coupling constant J mainly depends on the Cu-N-C (im) bond angle ф and is insensitive to the variation of the Cu-N (im) distance and the dihedral angle a between the bridged imidazolate ring and copper coordination planes. The dependence of J on the angle ф in the two models shows that the J values are equal when the Cu-N-C(im) angle f 128.
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刘成卜, Fancui Meng a, *, Weiren Xu a, b, Chengbu Liu a
Chemical Physics Letters 389(2004)421-426,-0001,():
-1年11月30日
G-tetrad and other 6-thioguanine (SG) incorporated tetrads have been studied in this Letter. The geometries, energies, charge distributions have been discussed. The effects of different cations (K+ and Na+) on the various tetrads have also been studied. The outcomes show that as the SG number increases the tetrad becomes more and more unstable. The Na+ binds more tightly with the tetrad than that of K+ without hydration correction, while considering hydration effects the stability sequence changes to K+>Na+. Electrostatic potential map of the tetrads have been plotted and the binding sites of cations have been also shown.
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【期刊论文】Study on the cluster of floating dross before nucleating during hot-dipping process
刘成卜, WEI Yunhe, ZHANG Changqiao, QIN Jingyu & LIU Chengbu
Science in China Ser. B Chemistry 2005 Vol.48 No.1 83-88,-0001,():
-1年11月30日
During hot-dipping in molten Zn-55Al, the forming of "floating" dross is closely related with the interaction between the Al and the Fe atoms. Utilizing the thita-thita X-ray diffraction and the Percus-Yevick hard sphere model, this paper investigates the structure of molten Al3Fe that is an approximant of partial melt in practical Zn-55Al alloy melt. It is found that in the melt there exist clusters that resemble the structure of intermetallic compound Al3Fe. The strong interaction between Al and Fe atoms is also indicated by the deficiency of the coordination number from 12 and the shrinkage of averaged atomic diameter. Based on such information, it is speculated that in the molten Zn-55Al, with the accumulation of Fe, Al3Fe-like clusters form with priority, then grow into dross. On the other hand, after deflating of the effective hard sphere diameter of pure Al atom and enlarging that of the pure Fe atom, the modified model can achieve reasonable fit to the experimental structure factor. Hard sphere modeling also gave a good estimation of the mass density 3.65g/cm3 of liquid Al3Fe alloy at 1550℃. Compared with the density of 3.7g/cm3 of Zn-55Al, the reason for dross floating is satisfactorily understood.
hot-dipping,, dross,, Al3Fe alloy,, molten structure,, P-Y model
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【期刊论文】Theoretical study of silicon-oxygen-sulfur oligomers (SiOS)n (n=1-6)
刘成卜, Ruoxi Wang a, b, Dongju Zhang a, Chengbu Liu a, *
Chemical Physics Letters 404(2005)237-243,-0001,():
-1年11月30日
The geometrical structures and relative stability of the various possible isomers of silicon-oxygen-sulfur oligomers, (SiOS)n (n=1-6), were studied using quantum chemistry calculations. The linear monomer with Si atom bonding to both O and S atoms is the ground state isomer, and the rhombic chains of four-membered rings are the most stable configurations for n=2-4, while the hybrid structures by the 4MRs and hexagonal six-membered ring become energetically most favorable for n=5 and n=6. Vibrational frequency calculations show that the characteristic IR signatures occur at 1290cm 1 for n=1, at the vicinity of 900cm forn=2-4, and at about 1080cm 1 for n=5-6. These distinctive spectra would provide guide for future experimental detections of these small Si-O-S oligomers.
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刘成卜, Cheng-Bu Liu a, *, You-Min Sun b, Bin Zheng a, Ruo-Xi Wang a
Chemical Physics Letters 411(2005)416-422,-0001,():
-1年11月30日
The theoretical study on magneto-structural correlation in axially coordinated copper (Ⅱ)-nitronyl nitroxide complex has been performed using the broken symmetry approach with the framework of density functional theory. The exchange interaction between Cu (Ⅱ) ion and nitronyl nitroxide radical is propagated through a mechanism involving interaction between orthogonal orbitals. The spin density population shows that the electron transfer takes place from the Cu (Ⅱ) ion to nitronyl nitroxide radical. The magnetostructural correlations indicate that both the variations of Cu-O distance and the Cu-O-N angle have significant influence on the magnetic exchange interaction.
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【期刊论文】Theoretical prediction of a novel inorganic fullerene-like family of silicon-carbon materials
刘成卜, Ruoxi Wang a, b, Dongju Zhang a, Chengbu Liu a, *
Chemical Physics Letters 411(2005)333-338,-0001,():
-1年11月30日
In an effort to search for new inorganic fullerene-like structures, we designed a series of novel silicon-carbon cages, (SiC)n (n=6-36), based on the uniformly hybrid Si-C four-and six-membered-rings, and researched their geometrical and electronic structures, as well as their relative stabilities using the density function theory. Among these cages, the structures for n=12, 16, and 36 were found to been energetically more favorable. The calculated disproportionation energy and binding energy per SiC unit show that the (SiC) 12 cage is the most stable one among these designed structures. The present calculations not only indicate that silicon-carbon fullerenes are promised to be synthesized in future, but also provide a new way for stabilizing silicon cages by uniformly doping carbon atoms into silicon structures.
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