Current Issue
- 2011 Vol. 27,No. 01Published:31 December 2010 Date of publication: 31 December 2010
- Current column
- Table of Contents
- INVITED REVIEW
- THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
- THEORETICAL AND COMPUTATIONAL CHEMISTRY
- ELECTROCHEMISTRY AND NEW ENERGY
- SOFT MATTER
- CATALYSIS AND SURFACE SCIENCE
- PHOTOCHEMISTRY AND RADIATION CHEMISTRY
- BIOPHYSICAL CHEMISTRY
- PHYSICAL CHEMISTRY OF MATERIALS
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Table of Contents
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- Cover and Table of Contents for Vol.27 No. 1
- 2011, 27 (01): 0
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INVITED REVIEW
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- 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
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THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
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- 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
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- 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
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- 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
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THEORETICAL AND COMPUTATIONAL CHEMISTRY
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- 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
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- Geometries, Electronic and Magnetic Properties of TbSin (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
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- 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
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- 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
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- 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
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- 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
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- 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
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ELECTROCHEMISTRY AND NEW ENERGY
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
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SOFT MATTER
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- 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
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CATALYSIS AND SURFACE SCIENCE
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- 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
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- 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
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- 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
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- 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
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- 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
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PHOTOCHEMISTRY AND RADIATION CHEMISTRY
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- 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
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BIOPHYSICAL CHEMISTRY
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- 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
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- 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
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PHYSICAL CHEMISTRY OF MATERIALS
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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
