Table of Contents

• Table of Contents for Vol.25 No.3
• 2009, 25 (03): 0.

• 1902Abstract/Metrics
• 1581 PDF(2585KB)

Invited Aticle

• Alignment Behavior and Field Emission Properties of Cadmium Sulfide Nanowires Synthesized via a Bismuth Triiodide Sheet-Assisted Solution-Phase Method
• LI Hai-Yan; JIAO Jun
• Ordered CdS nanostructures were synthesized under controlled conditions via a low-temperature solution-phase procedure. ...
• 2009, 25 (03): 401-405. DOI: 10.3866/PKU.WHXB20090301

• 4780Abstract/Metrics
• 2203 PDF(1808KB)

ARTICLE

• Influence of Temperature on the Performance of a Graphite Electrode
• ZHUANG Quan-Tiao, WEI Guo-Zhen, DONG Quan-Feng, SUN Shi-Gang
• The first lithiation of a graphite electrode in 1 mol·L-1 LiPF6-EC (ethylene carbonate):DEC(diethyl carbonate):DM...
• 2009, 25 (03): 406-410. DOI: 10.3866/PKU.WHXB20090302

• 6329Abstract/Metrics
• 2622 PDF(230KB)

• Hierarchically Nano-structured In₂S₃ Hollow Microspheres Synthesized Using Amino Acids as Crystal Growth Modifiers
• SHAO Shao-Feng, ZHANG Gui-Jun, ZHOU Hui-Jing, GUAN Nai-Jia, CHEN Tie-Hong
• Hierarchically nano-structured In2S3 hollow microspheres were synthesized by a hydrothermal method and the hollowing eff...
• 2009, 25 (03): 411-416. DOI: 10.3866/PKU.WHXB20090303

• 4699Abstract/Metrics
• 1969 PDF(1884KB)

• Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors
• ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung
• The three dimensional structure of human serine racemase (hSR) was modeled and refined using homology modeling and molec...
• 2009, 25 (03): 417-422. DOI: 10.3866/PKU.WHXB20090304

• 5363Abstract/Metrics
• 2082 PDF(1174KB)

• Photodissociation Dynamics of o-Bromotoluene at 234 and 267 nm
• CAO Zhen-Zhou, ZHANG Chang-Hua, WANG Yan-Mei, ZHANG Feng, HUA Lin-Qiang, ZHANG Bing
• The photodissociation of o-bromotoluene was studied at 234 and 267 nm using velocity map imaging combined with a resonan...
• 2009, 25 (03): 423-429. DOI: 10.3866/PKU.WHXB20090305

• 4711Abstract/Metrics
• 1908 PDF(870KB)

• Optimization Theory for Neighbor List Algorithmin Fluid System Simulation
• HOU Ji-Xuan, SI Li-Ming
• The efficiency of the neighbor list algorithm in molecular dynamics simulation depends on the parameters chosen. By usin...
• 2009, 25 (03): 430-434. DOI: 10.3866/PKU.WHXB20090306

• 5210Abstract/Metrics
• 1923 PDF(740KB)

• Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface
• LIU Yi-Liang, YANG Bin-Wei, JIANG Gang
• Nitrogen is a common impurity found in diamonds. We used three nonequivalent models to study carbon and nitrogen coadsor...
• 2009, 25 (03): 435-440. DOI: 10.3866/PKU.WHXB20090307

• 5055Abstract/Metrics
• 1858 PDF(1013KB)

• Preparation and Electrochemical Performance of Tin-Dioxide Filled Multi-Walled Carbon Nanotubes
• MA Ruo-Biao, FU Yan-Bao, MA Xiao-Hua
• Multi-walled carbon nanotubes (MWCNTs) were purified and chopped by nitric acid. Tin dioxide filled MWCNTs were prepared...
• 2009, 25 (03): 441-445. DOI: 10.3866/PKU.WHXB20090308

• 5839Abstract/Metrics
• 2310 PDF(848KB)

• Computational Simulation of Benefiting Qi and Activating Blood Mechanismof Traditional Chinese Medicine
• WU Ding-Hong, XU Xiao-Jie
• Benefiting Qi and activating blood mechanism of traditional Chinese medicine (TCM) at the molecular level were studied b...
• 2009, 25 (03): 446-450. DOI: 10.3866/PKU.WHXB20090309

• 4373Abstract/Metrics
• 2475 PDF(1304KB)

• Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide
• ZHANG Xu, CHU Wei, CHEN Jian-Jun, DAI Xiao-Yan
• The ring-opening polymerization process of ethylene oxide as initiated by sodium methoxide was studied using the density...
• 2009, 25 (03): 451-456. DOI: 10.3866/PKU.WHXB20090310

• 8516Abstract/Metrics
• 3119 PDF(1406KB)

• Electrochemical Reaction of Cytochrome c at Selenocystine Self-assembled Monolayers Modified Electrodes
• LIANG Min-Si, BAI Yan, LIU Min, ZHENG Wen-Jie
• Properties of selenocystine self-assembled monolayers at gold electrode (SeCys SAMs/Au) and hexadecyltrimethylammonium b...
• 2009, 25 (03): 457-462. DOI: 10.3866/PKU.WHXB20090311

• 4676Abstract/Metrics
• 1702 PDF(578KB)

• Analysis of the Space Charge Capacitance of Bipolar Semiconductor Passive Films
• CHEN Chang-Feng, JIANG Rui-Jing, ZHANG Guo-An, ZHENG Shu-Qi
• Measurement of the space charge capacitance (Mott-Schottky (M-S) plot) is an important method to study semiconductor pro...
• 2009, 25 (03): 463-469. DOI: 10.3866/PKU.WHXB20090312

• 5217Abstract/Metrics
• 2108 PDF(526KB)

• Activation Energy of Temperature Programmed Desorption Calculated Using Least-SquaresMethod for Benzene, Thiophene and Octane on NaY
• LIU Dao-Shing, HAN Chun-Yu, DUAN Lin-Hai, SONG Li-Juan, SUN Zhao-Lin
• Temperature programmed desorption (TPD) spectra of benzene, thiophene, and octane on NaYat different heating rates were ...
• 2009, 25 (03): 470-476. DOI: 10.3866/PKU.WHXB20090313

• 5511Abstract/Metrics
• Supporting Info
• 2006 PDF(616KB)

• A Numerical Study on Effects of Turbulent Mixing for Flame Inhibition by Phosphorus-Containing Compounds
• JIANG Yong, QIU Rong
• The complex chemistry of a methane-air flame doped with phosphorus-containing compounds (PCCs) was determined and it was...
• 2009, 25 (03): 477-485. DOI: 10.3866/PKU.WHXB20090314

• 3367Abstract/Metrics
• 1670 PDF(355KB)

• Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor
• WAN Li-Hua, YA Ke-Feng, LI Xiao-Sen, FAN Shuan-Shi
• The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol·L-1) at 277.0 K was studied usi...
• 2009, 25 (03): 486-494. DOI: 10.3866/PKU.WHXB20090315

• 5771Abstract/Metrics
• 2324 PDF(2976KB)

• Distribution of Copper Ions in a CuLaHY Zeolite and Its Performance in Adsorption Desulfurization
• FAN Min-Guang, LI Bin, ZHANG Fei-Yue, LI Wang-Liang, XING Jian-Min, LIU Zi-Li
• CuLaHY zeolite absorbents with different Cu loadings were prepared by the equal volume impregnation method under an air ...
• 2009, 25 (03): 495-501. DOI: 10.3866/PKU.WHXB20090316

• 4860Abstract/Metrics
• 2931 PDF(424KB)

• Solid-State Complexation of Cholic Acid and L-Phenylalanine
• LIU Shi-Xiang, FANG Chun-Ying, LANG Zhe-Si, DAI Xing, WANG Xing-Feng, YANG Yun-Xu
• Solid-state complexation of cholic acid (CA)/L-phenylalanine (PAA) using a sealed-heating method was investigated. Powde...
• 2009, 25 (03): 502-506. DOI: 10.3866/PKU.WHXB20090317

• 4102Abstract/Metrics
• 1409 PDF(195KB)

• Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions
• CHEN Cong, LI Wei-Zhong
• To study the structure and physicochemical characteristics of cryoprotective agent (CPA) solutions, glycerol has been ch...
• 2009, 25 (03): 507-512. DOI: 10.3866/PKU.WHXB20090318

• 6808Abstract/Metrics
• 2538 PDF(219KB)

• Preparation of PPy/CNTs Composite Based on the Electrostatic Absorption Effect
• DU Bing, JIANG Qi, ZHAO Xiao-Feng, LIN Sun-Zhong, MU Pei-Shan, ZHAO Yong
• We prepared PPy/CNTs (polypyrrole/carbon nanotubes) composites for easy application in industrial production. Sodium dod...
• 2009, 25 (03): 513-518. DOI: 10.3866/PKU.WHXB20090319

• 4906Abstract/Metrics
• 2779 PDF(1437KB)

• Influence of Citric Acid on Structures and Catalytic Activities of Ru/AC Catalysts for Ammonia Synthesis
• NI Jun, WANG Rong, LIN Jian-Xin, WEI Ke-Mei
• Citric acid (CA) was used to modify graphitic activated carbon (AC) to improve the ruthenium distribution and the cataly...
• 2009, 25 (03): 519-524. DOI: 10.3866/PKU.WHXB20090320

• 5352Abstract/Metrics
• 1993 PDF(952KB)

• Effect of Molecular Structure of Imidazoline Inhibitors on Growth and Decay Laws of Films Formed on Q235 Steel
• ZHANG Jing, DU Min, YU Hui-Hua, WANG Ning
• Inhibition performance as well as the growth and decay laws of films formed on Q235 steel in a saturated carbon dioxide ...
• 2009, 25 (03): 525-531. DOI: 10.3866/PKU.WHXB20090321

• 5770Abstract/Metrics
• 1927 PDF(501KB)

• Chelation Adsorption Behavior of a Salicylic Acid-Type Chelate Resin for Fe(III) Ions
• ZHANG Jian, GAO Bao-Jiao, LU Jin-Hua
• The nucleophilic substitution reaction of phenyl chloride groups on chloromethylated cross-linked polystyrene (CMCPS) mi...
• 2009, 25 (03): 532-538. DOI: 10.3866/PKU.WHXB20090322

• 5912Abstract/Metrics
• 2603 PDF(740KB)

• Direct Synthesis and Characteristics of NH₄-βZeolite with Hierarchical Pore Structure
• CHEN Ran, GONG Yan-Jun, LI Qiang, DOU Tao, ZHAO Zhen, XU Qing-Hu
• NH4-βzeolite with hierarchical porous structure was directly prepared in a nearly neutral synthetic systemusing non...
• 2009, 25 (03): 539-544. DOI: 10.3866/PKU.WHXB20090323

• 4485Abstract/Metrics
• 1727 PDF(786KB)

• Deposited Time Dependence of Luminescence Spectra of Trimeric Phenylenevinylene/Montmorillonite
• ZHANG Hai-Quan, ZHANG Song, YANG Xiu-Zhen, ZHANG Cheng-Bo, ZHAI Jing, LI Qing-Shan
• The incorporation of trimeric phenylenevinylene (TPV) into the interlayer space of montmorillonite (MMT) was performed b...
• 2009, 25 (03): 545-548. DOI: 10.3866/PKU.WHXB20090324

• 4446Abstract/Metrics
• 1939 PDF(225KB)

• Behavior of Adsorbed Hydrogen Molecules on Zeolites
• DU Xiao-Ming, WU Er-Dong
• A general model for hydrogen adsorption was derived using Ono-Kondo lattice theory. The maximum monolayer adsorption cap...
• 2009, 25 (03): 549-554. DOI: 10.3866/PKU.WHXB20090325

• 4519Abstract/Metrics
• 1595 PDF(206KB)

• Electrochemical Behaviour of the Composite Polymer Electrolyte P(VDF-HFP)-PMMA/CaCO₃(SiO₂)
• ZHANG Guo-Qiang, MA Li, WU Zhong-Jie, ZHANG Hai-Yan, NI Pei
• Electrochemical behavior of the composite polymer electrolyte (CPE) prepared from polyvinylidene fluoride-co-hexafluorop...
• 2009, 25 (03): 555-560. DOI: 10.3866/PKU.WHXB20090326

• 5772Abstract/Metrics
• 2249 PDF(1365KB)

• PdO-CeO₂ Composite Catalysts for Low Temperature CO Oxidation
• XIAO Xiao-Yan, LU Ji-Qing, SU Xiao-Wen, GUO Ming, LUO Meng-Fei
• A series of PdO-CeO2 composite catalysts were prepared using a co-precipitation method and tested for low temperature CO...
• 2009, 25 (03): 561-566. DOI: 10.3866/PKU.WHXB20090327

• 4755Abstract/Metrics
• 1928 PDF(351KB)

• Total Energy Calculations on the Geometry Structure of Pt/Cu(001)-p(2×2)-O Surface
• ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, TAN Ming-Qiu
• Density functional theory was used to determine the geometric structure and adsorption properties of Pt/Cu(001)-p(2&time...
• 2009, 25 (03): 567-574. DOI: 10.3866/PKU.WHXB20090328

• 5322Abstract/Metrics
• 2154 PDF(1741KB)

• Preparation and Properties of Sulfonated Poly(ether sulfone)/Boron Phosphate Composite Proton Exchange Membranes
• ZHENG Gen-Wen, GONG Chun-Li, WEN Sheng, ZHOU Huan-Bo, XIE Xiao-Lin
• Sulfonated poly(ether sulfone) (SPES)/boron phosphate (BPO4) composite membranes for application in high temperature pro...
• 2009, 25 (03): 575-582. DOI: 10.3866/PKU.WHXB20090329

• 4754Abstract/Metrics
• 2105 PDF(1102KB)

• Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement
• SHAO Qing; LV Ling-Hong; LU Xiao-Hua; WEI Ming-Jie; ZHU Yu-Dan; SHEN Wen-Feng
• A series of molecular dynamics simulations were performed to investigate the effect of carbon nanotube diameter on the h...
• 2009, 25 (03): 583-589. DOI: 10.3866/PKU.WHXB20090331

• 4529Abstract/Metrics
• 2131 PDF(438KB)

Invited Review

• Conceptual Density Functional Theory and Some Recent Developments
• LIU Shu-Bin
• Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the che...
• 2009, 25 (03): 590-600. DOI: 10.3866/PKU.WHXB20090332

• 12214Abstract/Metrics
• 5765 PDF(1284KB)