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	1. Size and shape controlled synthesis of Ni/Al Layered Double Hydroxides magnetic nanoparticles
	Luan Lingyu,Liu Shangying,Zhang Jie,Zhu Wenxia,Sun Dejun
	Chemistry 13 March 2007
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	Abstract:We investigated the influence of the peptization process on the size and shape of layered double hydroxide magnetic nanoparticles. In this paper, we prepared 1:1 Ni/Al layered double hydroxide magnetic nanoparticles in aqueous solution. By adjusting the peptization temperature and time, we can efficiently control the particle size, shape and size polydispersity, which are important for the formation of oriented films, the liquid-crystalline phase behavior and the stability of Pickering emulsions. The particle growth followed the mechanisms of Ostwald ripening and imperfect oriented attachment. The suspensions peptized at lower temperatures were not well dispersed; while the particles in suspensions peptized at higher temperatures were apt to form larger aggregates. Peptization time also affected the polydispersity. Peptization at 130℃ for 24 h proved to be the optimal synthesis conditions and magnetic measurements showed that this material is paramagnetic.
	TO cite this article:Luan Lingyu,Liu Shangying,Zhang Jie, et al. Size and shape controlled synthesis of Ni/Al Layered Double Hydroxides magnetic nanoparticles[OL].[13 March 2007] http://en.paper.edu.cn/en_releasepaper/content/11396


	2. The theoretical study of the adsorption of 4-tert-butylpyridine on TiO2 (110) surface in dye-sensitized
	xiong bitao,zhu zhiyan,Gao Tao,zhou baoxue
	Chemistry 31 January 2007
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	Abstract:4-tert-butylpyridine (4-TBP) is widely used as typical additive in electrolytes in dye-sensitized solar cells (DSCs), owing to its dramatic improvement of the fill factor and the open circuit voltage of DSCs.In this paper, the adsorption of 4-TBP on surface Ti sites of the rutile TiO2 (110) surface in DSCs is studied by within the density functional theory (DFT) at B3LYP/6-31G level. By comparing the results with that attained from experiments, it\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
	TO cite this article:xiong bitao,zhu zhiyan,Gao Tao, et al. The theoretical study of the adsorption of 4-tert-butylpyridine on TiO2 (110) surface in dye-sensitized[OL].[31 January 2007] http://en.paper.edu.cn/en_releasepaper/content/10978

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	3. The link-up of freezing temperatures of water on a plane and on an insoluble particle
	Shen Fanyi
	Chemistry 02 November 2006
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	Abstract:According to the classical nucleation theory the gap between nucleation temperatures of water on an insoluble particle and on a plane has been remaining. On setting the derivative of nucleation rate formula equal to zero, the freezing temperatures of supercooling water were calculated. The results show that the size of a tiny particle will have a larger effect on nucleation temperature, which coincides with the traditional conclusion. However, when a particle is of larger radius, its surface property will play an important role. Thus, along with that the geometry of a particle is closer to a plane gradually the freezing temperature will approach to the temperature of water nucleation on a plane until two temperatures join up. Therefore, the classical theory of liquid nucleation on an insoluble particle is not far beyond the range of macro. The analysis gives former experiments a theoretical support.
	TO cite this article:Shen Fanyi. The link-up of freezing temperatures of water on a plane and on an insoluble particle[OL].[ 2 November 2006] http://en.paper.edu.cn/en_releasepaper/content/9224


	4. Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study
	Xie Hujun ,Cao Zexing
	Chemistry 19 October 2006
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	Abstract:Density functional calculations have been used to explore electron attachment to the purines adenine and guanine and their hydrogen atom loss. Calculations show that the dehydrogenation at the N9 site in the adenine and guanine transient anions is the lowest-cost channel of hydrogen loss, and the N9-H bond scission has Gibbs free energies of dissociation 兇G刟 of 8.8 kcal mol-1 for the anionic adenine and 13.9 kcal mol-1 for the anionic guanine. The relatively high feasibility of low-energy electron-induced N9-H bond cleavage in the purine nucleobases arises from high electron affinities of their H-deleted counterparts. Unlike adenine, other N-H bond dissociations are competitive with the N9-H bond fission in the anionic guanine. The replacement of hydrogen in the ring of purine has a significant effect on the N9-H bond fragmentation.
	TO cite this article:Xie Hujun ,Cao Zexing. Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study[OL].[19 October 2006] http://en.paper.edu.cn/en_releasepaper/content/8824


	5. Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study
	Zhang Baohui,Li Ming,Li Ying,Wang Silei,Fu Dan
	Chemistry 28 June 2006
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	Abstract:In the present work, the density functional theory (DFT) is employed to study the mechanism of the annular-addition of methylenecyclopropanes (MCPs) with 1,3-dicanbonyl compounds free radical. All the predicted intermediates and the transition states are optimized completely at the B3LYP/6-311G(d,p) level. As shown, this annular-addition process is endothermic. The chiral-determining step is the formation of the chiral free radical complexes. The dominant products predicted in theoretically are the derivates of pyran.
	TO cite this article:Zhang Baohui,Li Ming,Li Ying, et al. Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study[OL].[28 June 2006] http://en.paper.edu.cn/en_releasepaper/content/7371


	6. Application of surfactants in supercritical carbon dioxide
	Wang Fei,Zou Lizhuang,Wu Qicai,Chen Zhengzhong,Guo Yixin,Zhu Shuquan
	Chemistry 06 March 2006
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	Abstract:Liquid or supercritical carbon dioxide (sc-CO2) has attracted much interest as environmentally benign alternative for conventional organic solvents. However, low solubility in carbon dioxide, especially polar compounds, is a limitation to the wide practical application of sc-CO2. These solubility problems have been overcome by employing some specialised CO2-soluble surfactants to form reverse micelles or water-in-CO2 (w/c) microemulsions, which could accelerate the development of a broad range of CO2-based processes.
	TO cite this article:Wang Fei,Zou Lizhuang,Wu Qicai, et al. Application of surfactants in supercritical carbon dioxide[OL].[ 6 March 2006] http://en.paper.edu.cn/en_releasepaper/content/5501


	7. QSAR Studies on 7-substituted Fluoroquinolones
	Ju-Li Xu,Shu-Lin Gao,Xiang-Fei Zhang,Yi-Ping Xie,Xiao-Hong Huang,Xiao-Guang Xie
	Chemistry 23 December 2005
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	Abstract:The PM3 and B3LYP methods were employed to calculate a number of molecular properties of 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) and structural properties was obtained by using the multiple linear regression (MLR) methods. The best model generated correlates the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively.
	TO cite this article:Ju-Li Xu,Shu-Lin Gao,Xiang-Fei Zhang, et al. QSAR Studies on 7-substituted Fluoroquinolones[OL].[23 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4601


	8. Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3
	Xia Fei,Jian Chen,Zexing Cao
	Chemistry 22 December 2005
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	Abstract:The reactivity of bimetallic species PtMCH2+(M=Pt, Cu, Ag, Au) toward NH3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu, Ag, Au, Pt) strongly depends on their lower-energy reactive precursors. The coexistence of the closed- and unclosed-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu, Ag, Au) make them exhibit similar reactivity. Predicted free energies of the reaction DG° reasonably agree with the experimental ratio of the product.
	TO cite this article:Xia Fei,Jian Chen,Zexing Cao. Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3[OL].[22 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4559


	9. Four-stage Cu3O2 bonding quantum kinetics
	Sun Changqing
	Chemistry 19 July 2005
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	Abstract:Four-stage Cu3O2 bonding quantum kinetics on Cu(001) surface has been quantified with the combinaion of STM and LEED.
	TO cite this article:Sun Changqing. Four-stage Cu3O2 bonding quantum kinetics[OL].[19 July 2005] http://en.paper.edu.cn/en_releasepaper/content/2483


	10. Oscillations of partial oxidation of methane over H-ZSM-5 supported rhodium catalyst
	Ying Liu
	Chemistry 04 April 2005
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	Abstract:The oscillatory behavior over the Rh/H-ZSM-5 catalyst was firstly reported at atmospheric pressure during the partial oxidation of methane. Temperature programmed techniques such as TPO and TPR were performed to look into the reaction mechanism. The results obtained from the experimental studies indicate that the synergism of the coke of some kind of stable form and the oxide which could be switching back and forth from the reduced state to the oxidized state is responsible for the oscillatory behavior seen in this system.
	TO cite this article:Ying Liu. Oscillations of partial oxidation of methane over H-ZSM-5 supported rhodium catalyst[OL].[ 4 April 2005] http://en.paper.edu.cn/en_releasepaper/content/1797

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