Table of Contents

• Cover and Table of Contents for Vol.29 No. 6
• 2013, 29 (06): 0-0

• 620Abstract/Metrics
• 1657 PDF(13182KB)

REVIEW

• Latest Studies on Metal-Molecule-Metal Junctions
• LI Jian-Chang, WU Jun-Zhi, ZHOU Cheng, GONG Xing
• As promising building blocks for molecular electronics, organic molecules have attracted intense research interest. Meta...
• 2013, 29 (06): 1123-1144 DOI: 10.3866/PKU.WHXB201304014

• 1423Abstract/Metrics
• 1606 PDF(1765KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20
• ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying
• The response of the mechanisms of the α polymorph of CL-20 (α-CL-20) to high temperature is important for un...
• 2013, 29 (06): 1145-1153 DOI: 10.3866/PKU.WHXB201303221

• 1699Abstract/Metrics
• 1286 PDF(1696KB)

• Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion
• ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing
• A chemical kinetic model consisting of 103 species and 395 elementary reactions has been developed. This kinetic model w...
• 2013, 29 (06): 1154-1160 DOI: 10.3866/PKU.WHXB201303201

• 1293Abstract/Metrics
• Supporting Info
• 1321 PDF(1428KB)

• Mechanism and Thermodynamic Properties of CH₃SO₃ Decomposition
• CAO Jia, WANG Wen-Liang, GAO Lou-Jun, FU Feng
• The mechanism and kinetics of unimolecular decomposition of CH3SO3 are studied at the G3XMP2//B3LYP/6-311+G(3df,2p) leve...
• 2013, 29 (06): 1161-1167 DOI: 10.3866/PKU.WHXB201304021

• 1225Abstract/Metrics
• Supporting Info
• 1008 PDF(5346KB)

• Synthesis and Structural Transformations of (Gd_1-xCe_x)₂Zr₂O_7+x: An Analogue for Pu Immobilization
• ZHAO Pei-Zhu, LI Lin-Yan, XU Sheng-Ming, ZHANG Qin
• Gd2Zr2O7 is a well known host for nuclear waste immobilization because of the high neutron absorption cross section of G...
• 2013, 29 (06): 1168-1172 DOI: 10.3866/PKU.WHXB201304013

• 1047Abstract/Metrics
• 1127 PDF(879KB)

• Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin
• WANG Chang-Sheng, LIU Peng, YU Nan
• Exploring the binding features between small drug molecules and biomolecules is particularly important because it can pr...
• 2013, 29 (06): 1173-1182 DOI: 10.3866/PKU.WHXB201303153

• 1202Abstract/Metrics
• 933 PDF(1319KB)

• Mirror Symmetry Breaking and Absolute Configuration Correlations of Fe(III) Complexes with Achiral Substituted o-Iminobenzosemiquinonato Ligands
• ZHAO Lei, WAN Shi-Gang, CHEN Cheng-Dong, LIN Yi-Ji, FANG Xue-Ming, ZHANG Hui
• A pair of chiral o-iminobenzosemiquinonato Fe(III) complexes, Λ-mer- [Fe(LISQ)3] and Δ-mer-[Fe(LISQ)3] (LIS...
• 2013, 29 (06): 1183-1191 DOI: 10.3866/PKU.WHXB201304122

• 1123Abstract/Metrics
• 1364 PDF(1665KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors
• SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong
• Hologram quantitative structure-activity relationship (HQSAR) analysis was conducted on a series of benzimidazole compou...
• 2013, 29 (06): 1192-1200 DOI: 10.3866/PKU.WHXB201303154

• 1312Abstract/Metrics
• 1281 PDF(808KB)

• Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation
• CHEN Mei-Ling, WANG Li-Xiang, CHEN Shan-Shan, LIU Xiao-Ya
• Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for ...
• 2013, 29 (06): 1201-1208 DOI: 10.3866/PKU.WHXB201303202

• 1361Abstract/Metrics
• 2020 PDF(3658KB)

• Comparison of the Poisson-Boltzmann and Donnan Models for Calculating the Ion Equilibrium between Compacted Bentonite Porewater and External Solution
• TIAN Wen-Yu, LIU Xiao-Yu, LI Chun, WANG Lu-Hua, ZHENG Zhong, LIU Chun-Li
• The ion equilibrium at the interface of solution within compacted bentonite, and the external solution is an important f...
• 2013, 29 (06): 1209-1218 DOI: 10.3866/PKU.WHXB201304031

• 953Abstract/Metrics
• 1196 PDF(978KB)

• B₂Au₂^0/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides
• YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian
• A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of ...
• 2013, 29 (06): 1219-1224 DOI: 10.3866/PKU.WHXB201303152

• 2080Abstract/Metrics
• 1103 PDF(1223KB)

• Effects of Electric Field on the Structures of Metal String Complexes M₃(dpa)₄Cl₂ (M=Co, Rh, Ir; dpa=dipyridylamide)
• HUANG Yan, HUANG Xiao, XU Xuan
• As potential molecular wire species, the geometrical and electronic structures of metal string complexes M3(dpa)4Cl2 (1:...
• 2013, 29 (06): 1225-1232 DOI: 10.3866/PKU.WHXB201303181

• 1134Abstract/Metrics
• 963 PDF(1103KB)

• Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA
• LIN Yue-Xia, WANG Hong-Yan, GAO Si-Min, WU Ying-Xi, LI Ru-Hu
• The double-proton-transfer reaction of the isolated guanine-cytosine (GC) base pair and four DNA trimers with different ...
• 2013, 29 (06): 1233-1239 DOI: 10.3866/PKU.WHXB201304022

• 1358Abstract/Metrics
• 887 PDF(943KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Electron Injection and Photovoltaic Properties in CdSe/ZnS Quantum Dot Sensitized Solar Cells
• GUO Xu-Dong, Ma Bei-Bei, WANG Li-Duo, GAO Rui, DONG Hao-Peng, QIU Yong
• CdSe/ZnS core/shell quantum dots (QDs) were synthesized and adsorbed onto nanocrystalline TiO2 films for application in ...
• 2013, 29 (06): 1240-1246 DOI: 10.3866/PKU.WHXB201303261

• 1593Abstract/Metrics
• 2032 PDF(855KB)

• Synthesis and Electrochemical Performance of Li₄Ti₅O₁₂/CMK-3 Nanocomposite Negative Electrode Materials for Lithium-Ion Batteries
• WU Hong-Bin, ZHANG Ying, YUAN Cong-Li, WEI Xiao-Pei, YIN Jin-Ling, WANG Gui-Ling, CAO Dian-Xue, ZHANG Yi-Ming, YANG Bao-Feng, SHE Pei-liang
• The composite of ordered mesoporous carbon (CMK-3) and Li4Ti5O12 (Li4Ti5O12/CMK-3) was prepared by the wet impregnation ...
• 2013, 29 (06): 1247-1252 DOI: 10.3866/PKU.WHXB201303211

• 1914Abstract/Metrics
• 1448 PDF(2656KB)

SOFT MATTER

• Aggregation Behavior of Branched Block Polyethers at Interface and Their Demulsification for Crude Oil Emulsion
• ZHAI Xue-Ru, LIU Teng, XU Gui-Ying, TAN Guo-Rong, Lü Xin, ZHANG Jian
• Three poly(propylene oxide)-poly(ethylene oxide) branched block polyethers containing a benzene ring moiety were synthes...
• 2013, 29 (06): 1253-1259 DOI: 10.3866/PKU.WHXB201303251

• 1095Abstract/Metrics
• Supporting Info
• 1347 PDF(1514KB)

• Experimental Measurements of the Surface Effective Charge of Colloidal Particles
• ZHOU Hong-Wei, MI Li, LIU Li-Xia, XU Sheng-hua, SUN Zhi-Wei
• The effective surface charge of colloidal particles is an important parameter for calculating inter-particle interaction...
• 2013, 29 (06): 1260-1265 DOI: 10.3866/PKU.WHXB201303262

• 1727Abstract/Metrics
• 2336 PDF(594KB)

CATALYSIS AND SURFACE SCIENCE

• Preparation of Pentaethylenehexamine-Functionalized Mesocellular Silica Foams and Their Application for CO₂ Adsorption
• FENG Xing-Xing, XIE Jing, HU Geng-Shen, JIA Ai-Ping, XIE Guan-Qun, LUO Meng-Fei
• Mesocellular silica foam (MCF) was prepared using P123 (EO20-PO70-EO20) as template and then functionalized with pentaet...
• 2013, 29 (06): 1266-1272 DOI: 10.3866/PKU.WHXB201304091

• 1573Abstract/Metrics
• 1236 PDF(778KB)

• Influence of Surface Acidity of Y Zeolites on the Adsorption of Organic Molecules by In situ Fourier Transform Infrared Spectroscopy
• ZHANG Xiao-Tong, YU Wen-Guang, QIN Yu-Cai, DONG Shi-Wei, PEI Ting-Ting, WANG Lin, SONG Li-Juan
• The surface acidity of Y-type zeolites (HY and NaY) modified by solid state ion exchange (SSIE) and liquid phase ion exc...
• 2013, 29 (06): 1273-1280 DOI: 10.3866/PKU.WHXB201303183

• 1396Abstract/Metrics
• 1913 PDF(2701KB)

• Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process
• ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei
• Relationship between aromatics distribution, in the process of methanol to aromatics (MTA), and the conversion of methan...
• 2013, 29 (06): 1281-1288 DOI: 10.3866/PKU.WHXB201304101

• 2315Abstract/Metrics
• 1429 PDF(929KB)

• Effects of Preparation Methods on the Catalytic Performance of Selective Catalytic Reduction of NO with CH₄ over Co-MOR Catalysts
• LI Bin WANG Hong DING Fu-Chen LI Cui-Qing SONG Yong-Ji KE Ming REN Cui-Tao
• A series of Co-mordenite (MOR) catalysts prepared by ion-exchange or impregnation methods were used in the selective cat...
• 2013, 29 (06): 1289-1296 DOI: 10.3866/PKU.WHXB201304162

• 1749Abstract/Metrics
• 1746 PDF(1182KB)

• Well-Dispersed Platinum Nanoparticles Supported on Nitrogen-Doped Hollow Carbon Microspheres for Oxygen-Reduction Reaction
• ZHANG Xiao-Hua, ZHONG Jin-Di, YU Ya-Ming, ZHANG Yun-Song, LIU Bo, CHEN Jin-Hua
• Nitrogen-doped hollow carbon microspheres (N-HCMS) were synthesized by carbonization of poly(dopamine). Platinum (Pt) na...
• 2013, 29 (06): 1297-1304 DOI: 10.3866/PKU.WHXB201304011

• 1742Abstract/Metrics
• Supporting Info
• 1886 PDF(5240KB)

• Structure, Characterization and Photocatalytic Properties of TiO₂ Doped with Different Content of Sn⁴⁺ Ions
• ZHANG Peng, ZHAO Lu Song, YAO Jiang Hong, CAO Ya An
• Pure TiO2 and Sn4+ doped TiO2 (TiO2-Snx%) photocatalysts were prepared by a sol-gel method, where x% represents the nomi...
• 2013, 29 (06): 1305-1312 DOI: 10.3866/PKU.WHXB201303182

• 1197Abstract/Metrics
• 1178 PDF(1564KB)

• Hydrothermal Synthesis and Activity of NiS-PdS/CdS Catalysts for Photocatalytic Hydrogen Evolution under Visible Light Irradiation
• LIN Pei-Bin, YANG Yu, CHEN Wei, GAO Han-Yang, CHEN Xiao-Ping, YUAN Jian, SHANGGUAN Wen-Feng
• To improve the solar energy transformation efficiency, it is necessary to study the efficiency of photocatalysts under v...
• 2013, 29 (06): 1313-1318 DOI: 10.3866/PKU.WHXB201303141

• 1721Abstract/Metrics
• 1638 PDF(812KB)

• Effect of Designed Zr/Ti Molar Ratio on the Photocatalytic Activity of Sr-Zr-Ti Mixed Oxide Catalysts under Visible Light
• HUANG Hai-Feng, JIA Jian-Ming, LU Han-Feng, ZHANG Hong-Hua, PAN Lie-Qun
• A series of Sr-Zr-Ti (SZT) mixed oxide catalysts were prepared by a fractional-precipitation method. These photocatalyst...
• 2013, 29 (06): 1319-1326 DOI: 10.3866/PKU.WHXB201304012

• 934Abstract/Metrics
• 988 PDF(1813KB)

• Surface Modification of CNTs and Improved Photocatalytic Activity of TiO₂-CNTs Heterojunction
• YANG Han-Pei, ZHANG Ying-Chao, FU Xiao-Fei, SONG Shuang-Shuang, WU Jun-Ming
• Carbon nanotubes (CNTs) have been ultrasonically treated with the mixed acid (H2SO4/HNO3, 3:1, volume ratio), embedding ...
• 2013, 29 (06): 1327-1335 DOI: 10.3866/PKU.WHXB201303212

• 1733Abstract/Metrics
• 1579 PDF(2117KB)

BIOPHYSICAL CHEMISTRY

• Investigation of the Non-Covalent Interactions between Fragment Peptides of Bradykinin by Mass Spectrometry
• CHEN Chen, CHU Yan-Qiu, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan
• To explore the important factors affecting the stability of gas phase bradykinin (R1P2P3G4F5S6P7F8R9), the non-covalent ...
• 2013, 29 (06): 1336-1343 DOI: 10.3866/PKU.WHXB201303155

• 916Abstract/Metrics
• 1269 PDF(633KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Hydrothermal Synthesis and Photocatalytic Activity of Partially Reduced Graphene Oxide/TiO₂ Composite
• LONG Mei, CONG Ye, LI Xuan-Ke, CUI Zheng-Wei, DONG Zhi-Jun, YUAN Guan-Ming
• Partially reduced graphene oxide/titanium dioxide (RGO/TiO2) composite was synthesized using tetrabutyl titanate and gra...
• 2013, 29 (06): 1344-1350 DOI: 10.3866/PKU.WHXB201303263

• 2730Abstract/Metrics
• 3856 PDF(2069KB)

• Synthesis and Photoelectric Properties of a New Phosphorescent Host Material Based on Carbazole
• YANG Ting-Ting, XU Hui-Xia, WANG Hua, MIAO Yan-Qin, DU Xiao-Gang, JING Shu, XU Bing-She
• A new phosphorescent host material based on 9-[6-(9H-carbazol-9-yl)hexyl]-9H-carbazole (hCP) was designed and synthesize...
• 2013, 29 (06): 1351-1356 DOI: 10.3866/PKU.WHXB201303281

• 1120Abstract/Metrics
• 1005 PDF(610KB)

• Preparation and Luminescence Properties of MZrO₃:Eu³⁺,A (M=Ca²⁺, Ba²⁺; A=Li⁺, Na⁺, K⁺) Phosphors with Perovskite Structure
• MARí B., CEMBRERO-COCA P., SINGH K. C., KAUSHIK R. D., OM Hari
• Calcium and barium zirconate powders based upon CaZrO3:Eu3+,A and BaZrO3:Eu3+,A (A=Li+, Na+, K+) were prepared by combus...
• 2013, 29 (06): 1357-1362 DOI: 10.3866/PKU.WHXB201304032

• 1390Abstract/Metrics
• 1452 PDF(1202KB)