Table of Contents

• Cover and Table of Contents for Vol.27 No. 1
• 2011, 27 (01): 0

• 1433Abstract/Metrics
• 2504 PDF(35460KB)

INVITED REVIEW

• Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model
• ZHAN Chang-Guo
• This is a brief review of some recent progress in the development and application of firstprinciples electronic structur...
• 2011, 27 (01): 1 -10 DOI: 10.3866/PKU.WHXB20110101

• 2792Abstract/Metrics
• 2055 PDF(1169KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates
• LIU Guo-Yu, GU Da-Ming, LIU Hai-Yan, DING Wei, LI Zhong, CHENG Jie-Cheng
• We used the free energy perturbation (FEP) method to calculate the solvation free energy according to the mass action mo...
• 2011, 27 (01): 11 -16 DOI: 10.3866/PKU.WHXB20110122

• 2737Abstract/Metrics
• 2045 PDF(700KB)

• Resonance Raman Spectroscopy of the Excited State Structural Dynamics of 6-N,N-Dimethyladenine
• LIU Chong, DU Rui, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming
• The A- and B-band electronic excitations and the excited state structural dynamics of 6-N,N-dimethyladenine (DMA) were s...
• 2011, 27 (01): 17 -24 DOI: 10.3866/PKU.WHXB20110132

• 3198Abstract/Metrics
• 1768 PDF(772KB)

• Structure and Photochromic Properties of a Histidine Salt of 12-Silicotungstate Supramolecular Compound
• SUN De-Hui, ZHANG Ji-Lin, SUN De-Xin
• We synthesized a novel histidine salt of 12-silicotungstate supramolecular compound ((HisH2)2SiW12O40·6H2O) by a ...
• 2011, 27 (01): 25 -31 DOI: 10.3866/PKU.WHXB20110123

• 2547Abstract/Metrics
• 1927 PDF(6253KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Stability and Electronic Spectra of Chlorin e6 Lysine Amides
• WAN Jing-Bai, LIU Shu-Zhen, PAN Shu-Ying, XU Xuan, LI Xu, YE Bing
• The geometric configurations of chlorin e6 and six designed e6 lysine amides were optimized using density functional the...
• 2011, 27 (01): 32 -38 DOI: 10.3866/PKU.WHXB20110127

• 3847Abstract/Metrics
• 2002 PDF(4595KB)

• Geometries, Electronic and Magnetic Properties of TbSi_n (n=2-13) Clusters
• BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu
• The geometries, stability, and electronic and magnetic properties of TbSin (n=2-13) clusters were systematically investi...
• 2011, 27 (01): 39 -46 DOI: 10.3866/PKU.WHXB20110114

• 3949Abstract/Metrics
• 1938 PDF(715KB)

• Electronic Structures and Optical Properties of Ilmenite-Type Hexagonal ZnTiO₃
• ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De
• The electronic structures of ilmenite (IL)-type hexagonal ZnTiO3 were investigated using the generalized gradient approx...
• 2011, 27 (01): 47 -51 DOI: 10.3866/PKU.WHXB20110102

• 3870Abstract/Metrics
• 2456 PDF(672KB)

• Increase in the Hydrothermal Stability of the La-Modified ZSM-5 Zeolite
• LI Yan-Feng, ZHU Ji-Qin, LIU Hui, WANG Peng, TIAN Hui-Ping
• We carried out a theoretical investigation into the mechanism of steam dealumination of the ZSM-5 zeolite and into the m...
• 2011, 27 (01): 52 -58 DOI: 10.3866/PKU.WHXB20110130

• 4664Abstract/Metrics
• 1918 PDF(709KB)

• Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite
• LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li
• We performed a molecular dynamics simulation to investigate the adsorption of uranyl ions onto the basal surfaces of kao...
• 2011, 27 (01): 59 -64 DOI: 10.3866/PKU.WHXB20110107

• 4177Abstract/Metrics
• 1717 PDF(688KB)

• Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H₂O System
• JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang
• The assembly behavior of the nonionic surfactant Triton X-100 at the water/oil interface was studied at the mesoscopic l...
• 2011, 27 (01): 65 -70 DOI: 10.3866/PKU.WHXB20110106

• 3554Abstract/Metrics
• 2135 PDF(824KB)

• Design of Self-Emulsifying System Based on QSAR
• TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning
• Quantitative structure-activity relationships (QSARs) were used to design self-emulsifying delivery system. Ab initio ca...
• 2011, 27 (01): 71 -77 DOI: 10.3866/PKU.WHXB20101222

• 2540Abstract/Metrics
• 1472 PDF(740KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Cathodic and Thermal Stabilities of the P(VdF-HFP)-Based Ionic Liquid Composite Polymer Electrolyte
• CUI Wen-Yu, AN Mao-Zhong, YANG Pei-Xia, ZHANG Jin-Qiu
• We report on a composite polymer electrolyte containing the ionic liquid 1-ethyl-3- methylimidazolium hexafluorophosphat...
• 2011, 27 (01): 78 -84 DOI: 10.3866/PKU.WHXB20110112

• 3428Abstract/Metrics
• 3046 PDF(5829KB)

• Pulse-Microwave Assisted Chemical Reduction Synthesis of Pt/C Catalyst and Its Electrocatalytic Oxygen Reduction Activity
• WANG Xi-Zhao, ZHENG Jun-Sheng, FU Rong, MA Jian-Xin
• We prepared a Pt/C catalyst for use in proton exchange membrane fuel cells (PEMFCs) by pulse-microwave assisted chemical...
• 2011, 27 (01): 85 -90 DOI: 10.3866/PKU.WHXB20110111

• 3267Abstract/Metrics
• 1835 PDF(437KB)

• N-Doped Amorphous Carbon Supported Pd Catalysts for Methanol Electrocatalytic Oxidation
• ZHAO Yan-Chun, ZHAN Lu, TIAN Jian-Niao, NIE Su-Lian, NING Zhen
• We prepared a new kind of N-doped amorphous carbon (CxN) by the calcination of poly-o-toluidine (POT) at 800 °C. The...
• 2011, 27 (01): 91 -96 DOI: 10.3866/PKU.WHXB20110128

• 2857Abstract/Metrics
• 1864 PDF(737KB)

• Characterization of TiS₂ as an Anode Material for Lithium Ion Batteries
• CHEN Shi-Yu, WANG Zhao-Xiang, FANG Xiang-Peng, ZHAO Hai-Lei, LIU Xiao-Jiang, CHEN Li-Quan
• Hexagonal TiS2 was synthesized as a high-capacity anode material for lithium ion batteries.X-ray diffraction (XRD) and s...
• 2011, 27 (01): 97 -102 DOI: 10.3866/PKU.WHXB20110134

• 3343Abstract/Metrics
• 2372 PDF(878KB)

• Effect of Heat Treatment on the Structure and Properties of La₄MgNi₁₉ Hydrogen Storage Electrode Alloys
• DENG An-Qiang, FAN Jing-Bo, QIAN Ke-Nong, LUO Yong-Chun
• La4MgNi19 alloys were prepared by induction melting under different heat treatment conditions. Phase structures and elec...
• 2011, 27 (01): 103 -107 DOI: 10.3866/PKU.WHXB20110133

• 3417Abstract/Metrics
• 1216 PDF(728KB)

• Preparation of a (3-Mercaptopropyl)triethoxylsilane Film on Copper and Its Corrosion Protective Performance
• LU Xue-Bin, GUO Zhao-Hui, HUANG Rong, CHEN Ming-An
• (3-Mercaptopropyl)triethoxysilane (MPTES) was hydrolyzed in acid or basic ethanol-water solution. Fourier transform infr...
• 2011, 27 (01): 108 -112 DOI: 10.3866/PKU.WHXB20110121

• 3762Abstract/Metrics
• 2271 PDF(7066KB)

• Chemical Oxidative Polymerization of Polypyrrole and Its Corrosion Resistance on the AZ31 Magnesium Alloy
• HUANG Rong, CHEN Ming-An, LU Xue-Bin
• Polypyrrole (PPy) was chemically synthesized from pyrrole using sodium p-toluenesulfonate as a doping agent and ferric c...
• 2011, 27 (01): 113 -119 DOI: 10.3866/PKU.WHXB20110113

• 3324Abstract/Metrics
• 1788 PDF(1063KB)

• Inhibition Performance of an Imidazoline Derivative as a Gas-Liquid Two-Phase Inhibitor for Q235 Steel against CO₂ Corrosion
• WANG Bin, DU Min, ZHANG Jing
• We investigated the inhibition performance of a new imidazoline derivative inhibitor, TAI, which can be used as a gas-li...
• 2011, 27 (01): 120 -126 DOI: 10.3866/PKU.WHXB20110117

• 2782Abstract/Metrics
• 1520 PDF(534KB)

• Localized Corrosion Inhibition of Carbon Steel in Carbonated Concrete Pore Solutions Using Wire Beam Electrodes
• DONG Ze-Hua, SHI Wei, GUO Xing-Peng
• The initiation, growth, and temporal and spatial distribution of localized corrosion of Q345B carbon steel in carbonated...
• 2011, 27 (01): 127 -134 DOI: 10.3866/PKU.WHXB20110110

• 2990Abstract/Metrics
• 1621 PDF(1028KB)

• Preparation and Visible Light Photoelectrochemical Response of TiO₂-MoO₃ Composite Nanotube Thin Films
• LUO Ying, CUI Xiao-Li, XIE Jing-Ying
• TiO2-MoO3 composite nanotube thin films were obtained by the thermal treatment of titanium dioxide nanotube thin films i...
• 2011, 27 (01): 135 -142 DOI: 10.3866/PKU.WHXB20110103

• 3296Abstract/Metrics
• 2568 PDF(876KB)

• Copper Electrodeposition from Non-Cyanide Alkaline Baths Containing Methylene Diphosphonic Acid as a Complexing Agent
• ZHENG Jing-Wu, LU Guo-Ying, QIAO Liang, JIANG Li-Qiang, JIANG Mei-Yan
• A cyanide-free alkaline copper deposition bath was developed using methylene diphosphonic acid (MDPA, H4L) as a complexi...
• 2011, 27 (01): 143 -148 DOI: 10.3866/PKU.WHXB20110118

• 2778Abstract/Metrics
• 1482 PDF(650KB)

• Effect of the Ionic Liquid Additive-[BMIM]HSO₄ on the Kinetics of Oxygen Evolution during Zinc Electrowinning
• ZHANG Qi-Bo, HUA Yi-Xin
• The effect of the ionic liquid additive 1-butyl-3-methylimidazolium hydrogen sulfate ([BMIM] HSO4) on the kinetics of ox...
• 2011, 27 (01): 149 -155 DOI: 10.3866/PKU.WHXB20110126

• 3836Abstract/Metrics
• 1939 PDF(677KB)

SOFT MATTER

• Interaction between the Gemini Surfactant (12-6-12) and DNA
• WANG Wan-Xia, HE Yun-Fei, SHANG Ya-Zhuo, LIU Hong-Lai
• Interactions between DNA and the cationic gemini surfactant hexamethylene-1,3-bis(dodecydimethylammonium bromide) (12-6-...
• 2011, 27 (01): 156 -162 DOI: 10.3866/PKU.WHXB20110120

• 3437Abstract/Metrics
• 2349 PDF(2763KB)

CATALYSIS AND SURFACE SCIENCE

• Effect of Alkyl Chain Length on the Structure of Viologen Adsorbed on a Cu(100) Electrode
• JIANG Min, ZHANG Hong-Yu, ZHAO Xue-Bo
• The redox behavior and the potential dependent adsorption structure of alkylated viologen on a Cu(100) electrode were in...
• 2011, 27 (01): 163 -168 DOI: 10.3866/PKU.WHXB20101219

• 2952Abstract/Metrics
• 1782 PDF(457KB)

• Au/SnO₂ and M-Au (M=Pt, Pd)/SnO₂ Bimetallic Catalysts for the Low-Temperature Catalytic Oxidation of CO
• YE Qing, ZHAO Jian-Sheng, LI Dong-Hui, ZHAO Jun, CHENG Shui-Yuan, KANG Tian-Fang
• Au/SnO2 catalysts were prepared by deposition-precipitation (DP), co-precipitation (CP) and typical wet impregnation met...
• 2011, 27 (01): 169 -176 DOI: 10.3866/PKU.WHXB20110108

• 3029Abstract/Metrics
• 2365 PDF(838KB)

• Synthesis of Highly Efficient WO₃-Doped MCF Catalyst and Its Application in the Selective Oxidation of Cyclopentene to Glutaraldehyde
• YANG Xin-Li, YIN An-Yuan, DAI Wei-Lin, FAN Kang-Nian
• We synthesized WO3 doped mesocellular silica foam (WO3-doped MCF) catalysts with a high tungsten oxide content of 20% (w...
• 2011, 27 (01): 177 -185 DOI: 10.3866/PKU.WHXB20110105

• 2789Abstract/Metrics
• 1586 PDF(733KB)

• Surface Complexation Reactions in a Mixed α-Fe₂O₃,γ-Al₂O₃ and SiO₂ Suspension
• LIU Jia, ZHANG Wei-Min, HUANG Pei-Pei, FAN Jia-Ni, SUN Ren-Gui, SUN Zhong-Xi
• We systematically studied the surface acid-base properites and complexation behavior of heavy metal ions in aqueous susp...
• 2011, 27 (01): 186 -192 DOI: 10.3866/PKU.WHXB20110115

• 3121Abstract/Metrics
• 2133 PDF(724KB)

• Controlled Growth of Self-Assembled ZnO Thin Films and Characterization of Their Photocatalytic Properties
• XIE Juan, WANG Hu, DUAN Ming
• Self-assembled ZnO thin films with controlled sizes were successfully prepared by varying the processing parameters. The...
• 2011, 27 (01): 193 -198 DOI: 10.3866/PKU.WHXB20110124

• 3582Abstract/Metrics
• 2181 PDF(711KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Effects of Solvents on the Spectral Properties of Gallium Corrole
• PENG Kai-Mei, SHAO Wen-Li, WANG Hua-Hua, YING Xiao, WANG Hui, JI Liang-Nian, LIU Hai-Yang
• A series of peripherally substituted free base corroles (1, 2, 3, 4) and their gallium complexes 1-Ga(Py), 2-Ga(Py), 3-G...
• 2011, 27 (01): 199 -206 DOI: 10.3866/PKU.WHXB20110129

• 3647Abstract/Metrics
• 1669 PDF(3272KB)

BIOPHYSICAL CHEMISTRY

• Molecular Dynamics Simulations on the Role of Structural Mg²⁺ Ions in Phosphoryl Transfer Catalyzed by GSK-3β
• SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui
• Glycogen synthase kinase-3β(GSK-3β) is a kind of serine/threonine protein kinase. It regulates the synthesis o...
• 2011, 27 (01): 207 -212 DOI: 10.3866/PKU.WHXB20110116

• 3672Abstract/Metrics
• 1890 PDF(888KB)

• Molecular Dynamics Simulations of α-Tocopherol in Model Biomembranes
• QIN Shan-Shan, YU Zhi-Wu
• Molecular dynamics simulations of α-tocopherol in a number of saturated phospholipid bilayers were performed at 28...
• 2011, 27 (01): 213 -227 DOI: 10.3866/PKU.WHXB20110109

• 3268Abstract/Metrics
• Supporting Info
• 1651 PDF(2139KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Behavior of Carbon Nanotube Membranes as Channels of Salt and Water in Forward Osmosis Process
• JIA Yu-Xiang, LI Yan, HU Yang-Dong
• We investigated the influence of carbon nanotube (CNT) size using CNTs including CNT(6,6), CNT(7,7), CNT(8,8), CNT(9,9),...
• 2011, 27 (01): 228 -232 DOI: 10.3866/PKU.WHXB20110104

• 3199Abstract/Metrics
• 1736 PDF(643KB)

• Preparation of Aminopyridine Grafted Carbon Nanotube and Its Interaction with Horseradish Peroxidase
• HAO Ping, GAO Yun-Yan, OU Zhi-Ze, LI Yi, WANG Zhong-Li, WANG Xue-Song
• Carboxylic-functionalized multiwalled carbon nanotube (MWCNT-COOH) is obtained by oxidation with potassium bichromate an...
• 2011, 27 (01): 233 -240 DOI: 10.3866/PKU.WHXB20110125

• 3608Abstract/Metrics
• 1928 PDF(782KB)

• High Performance NaA Zeolite Membrane for Hydrogen Separation Synthesized on an Organic-Functionalized α-Al₂O₃ Ceramic Hollow Fiber Surface
• CHEN Hua-Rong, CHANG Ran-Ran, LI Li, YUAN Wen-Hui
• Positively charged organic-functionalized α-Al2O3 ceramic hollow fiber was obtained by dip-coating the substrate w...
• 2011, 27 (01): 241 -247 DOI: 10.3866/PKU.WHXB20110119

• 2739Abstract/Metrics
• 1883 PDF(911KB)

• Synthesis and Infrared Emissivity of Ordered Mesoporous C-Al₂O₃-TiO₂ Nanocomposites with a Dual Pore System
• LI Guo-Xian, WANG Tao, HE Jian-Ping, ZHOU Jian-Hua, XUE Hai-Rong, MAYi-Ou, HU Yuan-Yuan
• C-Al2O3-TiO2 nanocomposites with a dual pore system were synthesized via the sol-gel tri-constituent co-assembly process...
• 2011, 27 (01): 248 -254 DOI: 10.3866/PKU.WHXB20110131

• 3481Abstract/Metrics
• 2079 PDF(859KB)

• Interaction between CdSeS Quantum Dots and Gold Nanoparticles in Solution
• HAN Rong-Cheng1 YU Min1 SHA Yin-Lin
• We studied the interaction between CdSeS quantum dots (QDs) and gold nanoparticles (AuNPs) in solution. We found that th...
• 2011, 27 (01): 255 -261 DOI: 10.3866/PKU.WHXB20110135

• 3620Abstract/Metrics
• 2055 PDF(2364KB)

• Phase Transformation of Pyrocarbon in Molten Sodium Metal
• XU Zi-Jie, JI Tao, WANG Wei-Yan, XIA Bing-Zhong, MA Chao, GAN Li-Hua
• Amethod to graphitize amorphous carbon was carried out by annealing pyrocarbon from cracked phenolic resin in molten sod...
• 2011, 27 (01): 262 -266 DOI: 10.3866/PKU.WHXB20101227

• 2933Abstract/Metrics
• 2230 PDF(1846KB)