Acta Phys. -Chim. Sin.

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2004 Vol. 20, No. 08 Published online: 2004-08-15
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ARTICLE

Global Geometry Optimization of Water Clusters Using Fast Hybrid Global Optimization Algorithm
Cao Yi-Lin;Wang Yan-Song
By combining the genetic algorithm, fast simulated annealing and conjugated gradient algorithm, a novel global optimizat...
Acta Phys. -Chim. Sin. 2004, 20 (08), 785-789. DOI: 10.3866/PKU.WHXB20040801

Study on Al₂O₃-modified LiMn2O4 Prepared by Heterogeneous Nucleation
Wang Zhi-Xing;Xing Zhi-Jun;Li Xin-Hai;Guo Hua-Jun;Peng Wen-Jie
The spinel LiMn2O4 synthesized by the method of solid-state reaction was modified with aluminum oxide through the hetero...
Acta Phys. -Chim. Sin. 2004, 20 (08), 790-794. DOI: 10.3866/PKU.WHXB20040802

The Codeposition Mechanism and Function of Oil-containing Microcapsule Composite Copper Coating
Zhu Li-Qun;Zhang Wei
Function of the composite copper coating containing lubricating oil microcapsules was discussed with codeposition mechan...
Acta Phys. -Chim. Sin. 2004, 20 (08), 795-800. DOI: 10.3866/PKU.WHXB20040803

Kinetics and Mechanism of Iridium (III) Catalyzed Oxidation of Isobutyl Alcohol by Cerium(IV) in Aqueous Sulphuric Acid Medium
Song Wen-Yu;Li Hong-Bian;Liu Hong-Mei
The kinetics of iridium(III) catalyzed oxidation of isobutyl alcohol by cerium(III) in aqueous sulphuric acid medium has...
Acta Phys. -Chim. Sin. 2004, 20 (08), 801-805. DOI: 10.3866/PKU.WHXB20040804

Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives
Li Hai-Peng;Han Kui;Wang Qun
This paper presents the results of calculations on the first hyperpolarizability and molecular frontier orbital properti...
Acta Phys. -Chim. Sin. 2004, 20 (08), 806-810. DOI: 10.3866/PKU.WHXB20040805

Dissipative Particle Dynamics Simulation on the Block Polymer in Aqueous Solution
Yuan Shi-Ling;Wu Rui;Cai Zheng-Ting
The mesoscopic phase separation of block polymers, Pluronic 64(PL64)and Pluronic 25R4 (25R4), was investigated by dissip...
Acta Phys. -Chim. Sin. 2004, 20 (08), 811-815. DOI: 10.3866/PKU.WHXB20040806

Surface Activity and Micellization of LSmn in Aqueous Solution
Wang Zheng-Wu;Li Ying;Li Gan-Zuo;Gu Ming-Yan
In order to investigate the surfactivity of the linear dodecyl polyoxyethylene polyoxypropylene ether series (LSmn), the...
Acta Phys. -Chim. Sin. 2004, 20 (08), 816-820. DOI: 10.3866/PKU.WHXB20040807

A New Descriptor of Amino Acids and Its Application in Peptide QSAR
Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang
Quantitative structure-activity relationships (QSARs) are essential to optimize the structure to give desired biological...
Acta Phys. -Chim. Sin. 2004, 20 (08), 821-825. DOI: 10.3866/PKU.WHXB20040808

DFT Studies on Reaction Mechanism of the Double Bond Isomerization of Butene Catalyzed by 1-ethyl-3-methyl-lmidazolium of the Ionic Liquid
Pu Min;Liu Kun-Hui;Li Hui-Ying;Chen Biao-Hua
The geometries of reactant, product and transition state for the title reaction have been optimized using density functi...
Acta Phys. -Chim. Sin. 2004, 20 (08), 826-830. DOI: 10.3866/PKU.WHXB20040809

Thermodynamics of Mixed Electrolytes in Mixed Solvents of Fructose and Water
Wang Qin-Ping;Zhang Chun-Li;Zhou Li-Hua;Chen Hong-Tao;Chen Shu-Sen;Lü Dian-Zhen
Sugars are not only biologically important compounds but also typical nonelectrolyte with hydrophilic hydroxyl group, wh...
Acta Phys. -Chim. Sin. 2004, 20 (08), 831-836. DOI: 10.3866/PKU.WHXB20040810

A Study on Interactions between α-cyclodextrin and a Series of New Kind of Surfactants in Aqueous Solutions by Microcalorimetry
Wang Shi-Bing;Song Ming-Zhi;Wei Xi-Lian;Yin Bao-Lin;Sun De-Zhi
The interactions between α-cyclodextrin (α-CD) and 3-alkoxyl-2-hydroxypropyl trimethyl ammonium bromides (CnNBr), new su...
Acta Phys. -Chim. Sin. 2004, 20 (08), 837-842. DOI: 10.3866/PKU.WHXB20040811

Synthesis and Gas Sensitive Properties of Mixed-Ligand Complex Ni(mnt)(bipyO₂) with Big Conjugate System
Fu Tie-Xiang;Tao Jun;Li Dan
A mixed-ligand complex Ni(mnt)(bipyO2) with large conjugate system was synthesized by reaction of bipyO2(2,2′-bipyridine...
Acta Phys. -Chim. Sin. 2004, 20 (08), 843-848. DOI: 10.3866/PKU.WHXB20040812

Photoelectrochemical Studies of the TiO₂ Nanocrystalline Electrode Sensitized by Novel Cyanine Dye
Guo Jia-Hao;He Xiao-Ying;Guo Min;Cai Sheng-Min;Chen Xiu-Ying;Peng Xiao-Jun
The photoelectrochemical behaviors of the TiO2 nanocrystalline electrode sensitized by Cy5 (N-carboxylbenzyl-3,3-dimethy...
Acta Phys. -Chim. Sin. 2004, 20 (08), 849-853. DOI: 10.3866/PKU.WHXB20040813

Physicochemical and Catalytic Properties of ZSM-5/Y Composite Zeolites Dealuminated by the Steaming
Chen Hong-Lin;Shen Bao-Jian;Pan Hui-Fang
ZSM-5/Y composite zeolite, a new composite material synthesized in situ from NaY gel, was dealuminated by hydrothermal t...
Acta Phys. -Chim. Sin. 2004, 20 (08), 854-859. DOI: 10.3866/PKU.WHXB20040814

A CCSD-LRT Study of the Electronic States of InI
Dai Jun;Lin Mei-Rong;Yang Xin-Zheng;Zhang Bao-Zheng
The electronic states of InI molecule are computed using the coupled-cluster single- and double-linear response theory (...
Acta Phys. -Chim. Sin. 2004, 20 (08), 860-863. DOI: 10.3866/PKU.WHXB20040815

A Study on the Interaction between Ofloxacin and Bovine Lactoferrin by Fluorescence Spectrophotometry
Shang Zhi-Cai;Fan Cheng-Ping;Guo Ming;Yu Qing-Sen
The binding reaction between ofloxacin and bovine lactoferrin(BLf) was studied by fluorescence spectra in dilute aqueous...
Acta Phys. -Chim. Sin. 2004, 20 (08), 864-867. DOI: 10.3866/PKU.WHXB20040816

Note

The Interface Properties of Potassium Titanate Whiskers
Chen Wei-Ping;Feng Xin;Wang Chang-Song;Sun Sheng-Hua;Lu Xiao-Hua
This paper investigated a method of modifying potassium titanate whiskers (K2O•6TiO2) to obtain polymethyl methacr...
Acta Phys. -Chim. Sin. 2004, 20 (08), 868-870. DOI: 10.3866/PKU.WHXB20040817

Electrochemical Oxidation for the Degradation of Organic Pollutants on a Novel PbO₂ Anode
Zhou Ming-Hua;Dai Qi-Zhou;Lei Le-Cheng;Wu Zu-Cheng;Ma Chun-An;Wang Da-Hui
A novel lead dioxide anode modified by fluorine and characterized by X-ray diffraction (XRD) and SEM, was applied to the...
Acta Phys. -Chim. Sin. 2004, 20 (08), 871-876. DOI: 10.3866/PKU.WHXB20040818

Quantum Chemical Calculation of the Excited State Potential Energy Surface of H₂O^＋ Using the CASSCF Method
Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin
The excited potential surface of H2O＋ is calculated using CASSCF method with Gaussian98 program, and then fitted to an a...
Acta Phys. -Chim. Sin. 2004, 20 (08), 877-881. DOI: 10.3866/PKU.WHXB20040819

Interphase Analysis of Adhesion Bonded Aluminum Sheet/polypropylene and Maleic Anhydride Grafted Polypropylene by XPS
Chen Ming-An;Zhang Xin-Ming;Xie Xuan
Interphases at the adhesion bonded interfaces between aluminum sheet and polypropylene(PP)/and PP blended with maleic an...
Acta Phys. -Chim. Sin. 2004, 20 (08), 882-886. DOI: 10.3866/PKU.WHXB20040820

Study on the Interaction Strength of La^3＋ or Eu^3＋ with Microperoxidase-8
Chen Ting-Ting;Huang Xiao-Hua;Du Jiang-Yan;Feng Yu-Ying;Liu Chang-Peng;Xing Wei;Lu Tian-Hong
The interaction of La3＋ or Eu3＋ with MP-8 was studied and the interaction strength of La3＋ or Eu3＋ with MP-8 was compare...
Acta Phys. -Chim. Sin. 2004, 20 (08), 887-891. DOI: 10.3866/PKU.WHXB20040821

The Electronic States of Ordered Thin Film of Perylene on Ag (110)
Huang Han;Yan Xin-Cheng;Mao Hong-Ying;Chen Qiao;Qian Hui-Qin;Zhang Jian-Hua;Li Hai-Yang;He Pi-Mo;Bao Shi-Ning
The growth of perylene on Ag (110) has been studied by the ultraviolet photoemission spectroscopy (UPS) measurements and...
Acta Phys. -Chim. Sin. 2004, 20 (08), 892-896. DOI: 10.3866/PKU.WHXB20040822