Table of Contents

• Table of Contents for Vol.25 No.4
• 2009, 25 (04): 0.

• 1914Abstract/Metrics
• 1970 PDF(3435KB)

Communication

• Removal of NO_x Using Novel Fe-Mn Mixed-Oxide Catalysts at Low Temperature
• CHEN Zhi-Hang, LI Xue-Hui, YANG Qing, LI Hua, GAO Xiang, JIANG Yan-Bin, WANG Fu-Rong, WANG Le-Fu
• A series of novel Fe-Mn mixed-oxide catalysts were prepared by a sol-gel method. X-ray diffraction (XRD) was used to cha...
• 2009, 25 (04): 601-605. DOI: 10.3866/PKU.WHXB20090427

• 5697Abstract/Metrics
• 2065 PDF(222KB)

ARTICLE

• Resonance Raman Spectrumof Fe-AlPO4-5 Zeolite
• SUN Ke-Ju, LI Wei-Xue, FENG Zhao-Chi, LI Can
• Resonance Raman spectrum results from the study of silica zeolites that contain transition metals by density functional ...
• 2009, 25 (04): 606-610. DOI: 10.3866/PKU.WHXB20090401

• 5571Abstract/Metrics
• 2381 PDF(802KB)

• Fabrication and Performance of Cu₆Sn₅ Alloy Anode Using Porous Cu as Current Collector
• FAN Xiao-Yong, ZHUANG Quan-Chao, WEI Guo-Zhen, KE Fu-Sheng, HUANG Ling, DONG Quan-Feng, SUN Shi-Gang
• Porous Cu was fabricated by electrodeposition through a kinetic template of hydrogen bubbles. The product was subsequent...
• 2009, 25 (04): 611-616. DOI: 10.3866/PKU.WHXB20090403

• 6580Abstract/Metrics
• 2535 PDF(1046KB)

• Visible Region Photocatalysis of Ce-Si/TiO₂ Synthesized Using Sol-Gel-Hydrothermal Method
• CHEN Qi-Feng, JIANG Dong, XU Yao, WU Dong, SUN Yu-Han
• Cerium and silica co-doped nanoscale TiO2 particles were synthesized froma complex compound system of tetrabutyl titanat...
• 2009, 25 (04): 617-623. DOI: 10.3866/PKU.WHXB20090412

• 5583Abstract/Metrics
• 2193 PDF(847KB)

• Surface Activity of Poly(dimethylsiloxane)ethoxylate/propoxylate in Aqueous Solution
• WANG Ya-Jing, XU Gui-Ying, AO Ming-Qi, ZHU Yan-Yan
• The surface tension and critical micelle concentration of poly(dimethylsiloxane)ethoxylate/propoxylate (PSEP) were deter...
• 2009, 25 (04): 624-628. DOI: 10.3866/PKU.WHXB20090414

• 5270Abstract/Metrics
• 1838 PDF(561KB)

• Surface Modification of LiCo_1/3Ni_1/3Mn_1/3O₂ by TiO₂-Coating
• WU Feng, WANG Meng, SU Yue-Feng, CHEN Shi
• A method to improve the cycling performance of LiCo1/3Ni1/3Mn1/3O2 in lithium-ion batteries by coating with TiO2 using a...
• 2009, 25 (04): 629-634. DOI: 10.3866/PKU.WHXB20090411

• 5818Abstract/Metrics
• 1942 PDF(523KB)

• Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β
• SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei
• In this paper, we illustrate the significant role of structural water in GSK-3βusing a dynamic simulation. We find ...
• 2009, 25 (04): 635-639. DOI: 10.3866/PKU.WHXB20090405

• 5521Abstract/Metrics
• 2640 PDF(1934KB)

• Derivation of the Kelvin Equation
• YAN Hong, WANG Xiao-Song, ZHU Ru-Zeng
• The exact Kelvin equation is deduced from the equilibrium condition of liquid drops. It is easily translated into the cl...
• 2009, 25 (04): 640-644. DOI: 10.3866/PKU.WHXB20090422

• 13324Abstract/Metrics
• 3782 PDF(153KB)

• 3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors
• SUN Ni-Yue, LU Tao, CHEN Ya-Dong, HAO Lan-Hu, XU Yan, LI Rui-Jun
• Cyclin-dependent kinases (CDKs) have appeared as important anti-tumor targets over the years. Given that large numbers o...
• 2009, 25 (04): 645-654. DOI: 10.3866/PKU.WHXB20090402

• 5864Abstract/Metrics
• 1978 PDF(2326KB)

• Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)
• GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, XU Ying, ZHENG Jin-De
• The geometries and IR frequencies of uranyl complexes were calculated by B3LYP method in density functional theory (DFT...
• 2009, 25 (04): 655-660. DOI: 10.3866/PKU.WHXB20090419

• 6128Abstract/Metrics
• 1806 PDF(230KB)

• Study on Photodissociation Dynamics of n-Pentyliodide Using Velocity Map Ion Imaging
• ZHANG Yan, WANG Jun, ZHENG Qiu-Sha, LIU Yu-Zhu, ZHANG Rong-Rong, HU Chang-Jin, TANG Bi-Feng, ZHANG Bing
• Photodissociation dynamics of n-C5H11I at 266 and 277 nm was investigated using velocity map ion imaging. Speed and angu...
• 2009, 25 (04): 661-667. DOI: 10.3866/PKU.WHXB200904081

• 5363Abstract/Metrics
• 2023 PDF(676KB)

• Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors
• CUI Wei, ZHANG Huai, JI Ming-Juan
• Binding models for a series of difluoromethylenephosphonic (DFMP) and difluoromethylenesulfonic (DFMS) acids to protein ...
• 2009, 25 (04): 668-676. DOI: 10.3866/PKU.WHXB200904271

• 5884Abstract/Metrics
• 2216 PDF(2805KB)

• Molecular Dynamical Structures of Glycolaldehyde
• CAI Kai-Cong, WANG Jian-Ping
• Fromquantumchemical computations, two sets of molecular mechanics force fields based on peptides and aldehydes were deve...
• 2009, 25 (04): 677-683. DOI: 10.3866/PKU.WHXB200904021

• 6494Abstract/Metrics
• 2367 PDF(443KB)

• NMR and Viscosity Coefficients of CuCl₂ and CuSO₄ and Their Relationship to Water Structure
• YAN Bo, ZHAO Lin, WANG Wen-Hua, TAN Xin
• The viscosity coefficient (B) and nuclear magnetic resonance (NMR) coefficient (B') of CuCl2 and CuSO4 and their effects...
• 2009, 25 (04): 684-688. DOI: 10.3866/PKU.WHXB200904181

• 6309Abstract/Metrics
• 2063 PDF(143KB)

• Low Temperature Catalytic Combustion of Cooking Fume over Pt/γ-Al₂O₃/Ce_xZr_1-xO₂ Catalyst
• WANG Jian-Li, WANG Kang-Cai, CAO Hong-Yan, CHEN Yong-Dong, LIU Zhi-Min, ZHU Yi, GONG Mao-Chu, CHEN Yao-Qiang
• Pt/γ-Al2O3/CexZr1-xO2 (x=1, 0.75, 0.5, 0.25, 0) catalysts were prepared using CexZr1-xO2 solid solution as support...
• 2009, 25 (04): 689-693. DOI: 10.3866/PKU.WHXB200904211

• 5315Abstract/Metrics
• 1810 PDF(277KB)

• Effect of Meso-Substituents on β ¹H-NMR of A₃ Type Corrole
• LIU Hai-Yang, LENG Ke, HU Jun, YING Xiao, XU Zhi-Guang, CHANG Chi-Kwong
• Geometries of eight A3-type corroles bearing different substituents were optimized and their nuclear magnetic resonance(...
• 2009, 25 (04): 694-700. DOI: 10.3866/PKU.WHXB20090408

• 5377Abstract/Metrics
• 1831 PDF(1425KB)

• Impact of Cyanoethy Groups on Structure and Spectroscopy of a Few Aromatic Amines
• TANG Zhi-Yong, HU Yun-Chu, ZHAO Ying, LIU Shu-Bin
• The impact of introducing cyanoethy groups in aromatic amines on structure, charge transfer, frontier orbital energy and...
• 2009, 25 (04): 701-706. DOI: 10.3866/PKU.WHXB20090407

• 5597Abstract/Metrics
• 1883 PDF(725KB)

• Synthesis of Iron-Doped Analcime and Its Magnetic
• CAO Ji-Lin, LIU Zhen-Lu, LIU Xiu-Wu
• Using triethylamine as a template and acetic acid as a complexing agent for ferric iron, three analcimes with different ...
• 2009, 25 (04): 707-712. DOI: 10.3866/PKU.WHXB20090406

• 6048Abstract/Metrics
• 1985 PDF(1469KB)

• Inhibition Behavior of Two Imidazoline-Based Inhibitors with Different Hydrophilic Groups in Single Liquid Phase and Liquid/Particle Two-Phase Flow
• LIU Xia, ZHENG Yu-Gui
• Two kinds of imidazoline inhibitors with different hydrophilic groups, i.e. hydroxyethyl imidazoline (HEI-11) and aminoe...
• 2009, 25 (04): 713-718. DOI: 10.3866/PKU.WHXB20090417

• 5480Abstract/Metrics
• 2373 PDF(1905KB)

• Electrodeposition Preparation and Activity of CO-Resistant Catalyst Pt-H_xWO₃ for Methanol Oxidation
• YANG Hong-Yan, GUO Pan-Pan, LI Wei-Shan
• Platinum-hydrogen tungsten bronze (Pt-HxWO3) was prepared on a glassy carbon electrode by cyclic voltammetry and its co...
• 2009, 25 (04): 719-723. DOI: 10.3866/PKU.WHXB20090425

• 5584Abstract/Metrics
• 2057 PDF(555KB)

• Synthesis of Highly-Crystallized Ternary Cd_1-xZn_xS Nanowires by Chemical Vapor Deposition
• HOU Jun-Wei, SONG Bo, ZHANG Zhi-Hua, WANG Wen-Jun, WU Rong, SUN Yan-Fei, ZHENG Yu-Feng, DING Peng, JIAN Ji-Kang
• Single crystal Cd1-xZnxS nanowires were directly synthesized by a simple chemical vapor deposition process using ZnS, Cd...
• 2009, 25 (04): 724-728. DOI: 10.3866/PKU.WHXB20090428

• 5191Abstract/Metrics
• 2047 PDF(1726KB)

• Aromatic π-π Self-Stacking of Some Aromatic Amino Acids in Aqueous Solutions
• HU Xin-Gen, ZHU Yu-Qing, YU Sheng, ZHANG He-Juan, LIU Fei, YU Li
• Dilution enthalpies of some aromatic amino acids such as D/L-α-tryptophan, L-α-tryptophan, L-α-tyrosin...
• 2009, 25 (04): 729-734. DOI: 10.3866/PKU.WHXB20090413

• 5143Abstract/Metrics
• 1739 PDF(371KB)

• Crystallization Kinetics of Electrodeposited Amorphous/Nanocrystalline Ni_81.32Mo_18.68 Alloy Coating
• LI Ning, GAO Cheng-Hui, YANG Su-Zhen
• An electrodeposited Ni-Mo alloy coating with 18.68% (atomic fraction) Mo content was obtained in an alkaline nickel carb...
• 2009, 25 (04): 735-740. DOI: 10.3866/PKU.WHXB200904031

• 4637Abstract/Metrics
• 1934 PDF(915KB)

• Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate
• LI Zhang-Peng, XING Yong-Heng, ZHANG Yuan-Hong, BAI Feng-Ying, ZENG Xiao-Qing, GE Mao-Fa
• Two newmonomeric complexes of oxovanadium(IV), VO[HB(pz)3](pzH)(C6H5COO) (1) and VO[HB(3,5-Me2pz)3](3,5-Me2pzH)(C6H5COO)...
• 2009, 25 (04): 741-746. DOI: 10.3866/PKU.WHXB20090423

• 5406Abstract/Metrics
• 1884 PDF(1411KB)

• Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for AtomTypes
• MEI Hu, LIU Li, YANG Li, LI Jian, YAN Ning, WANG Qin
• Electrotopological state indices for atomtype (ETSIAT)were employed to establish a quantitative structure- activity rela...
• 2009, 25 (04): 747-751. DOI: 10.3866/PKU.WHXB200904281

• 4955Abstract/Metrics
• 1767 PDF(356KB)

• Effect of Surfactants on the Shear Viscosity of Dilute Aqueous Solutions of Sodium Alginate
• YANG Ji-Sheng, CHEN Sheng-Bi, FANG Yun
• Interactions between the anionic polyelectrolyte sodium alginate (NaAlg) and the anionic surfactant sodium dodecyl sulfa...
• 2009, 25 (04): 752-756. DOI: 10.3866/PKU.WHXB200904171

• 6976Abstract/Metrics
• 2491 PDF(364KB)

• Effect of the Activated Carbon Reactivation on Its Electrochemical Capacitance
• JIANG Qi, ZHAO Xiao-Feng, HUANG Bin, DU Bing, ZHAO Yong
• To enhance the electrochemical capacitance of activated carbon (AC), which is used as the electrode material for electro...
• 2009, 25 (04): 757-761. DOI: 10.3866/PKU.WHXB20090432

• 5915Abstract/Metrics
• 1971 PDF(207KB)

• Preparation of NiO/Mg_xSi_1-xO_y Catalysts and Their Application in Catalytic Cracking of Tar Components in Hot Coke Oven Gas
• LI Xue-Ling, YUE Bao-Hua, WANG Xue-Guang, YU Fei, KONG Ling-Hua, LU Xiong-Gang, DING Wei-Zhong
• NiO/MgxSi1 -xOy catalysts were prepared by incipient wetness impregnation with MgxSi1 -xOy supports synthesized by the s...
• 2009, 25 (04): 762-766. DOI: 10.3866/PKU.WHXB200904231

• 4893Abstract/Metrics
• 1644 PDF(465KB)

• Promoting Methanol Electro-Oxidation through Fabricating Pore Structure in Pt/CNTs Catalyst Layer by Dissolving Away Premixed La₂O₃ Particles
• WANG Jian-She, GUO Xun, SONG Cheng-Ying, WANG Liu-Cheng, ZHAO Jian-Hong, QIU Xin-Ping
• To gain insight into the effect of increasing porosity on methanol electro-oxidation, La2O3 particles prepared throughmo...
• 2009, 25 (04): 767-772. DOI: 10.3866/PKU.WHXB200904011

• 5539Abstract/Metrics
• 2229 PDF(842KB)

• Temperature-Controlled Molecular Dynamics Studies on the Folding Mechanism of the Tubulin Active Peptides
• WU Xiao-Min, ZU Yuan-Gang, YANG Zhi-Wei, FU Yu-Jie, ZHOU Li-Jun, YANG Gang
• Using temperature controlled and normal temperature molecular dynamics methods, an in-depth study was undertaken on the...
• 2009, 25 (04): 773-782. DOI: 10.3866/PKU.WHXB20090333

• 5953Abstract/Metrics
• 2155 PDF(4390KB)

• Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere
• CHEN Xin-Yuan, LV Yang, LI Shen-Min
• We used molecular dynamics simulations to investigate the structure and stability of a mixed-type hybrid guanine-quadrup...
• 2009, 25 (04): 783-791. DOI: 10.3866/PKU.WHXB200904241

• 5755Abstract/Metrics
• 2104 PDF(2141KB)

Review

• Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides
• NI Zhe-Ming, XU Qian, PAN Guo-Xiang, MAO Jiang-Hong
• We review the techniques, applications, characteristics, and insights gained from the use of theoretical calculations th...
• 2009, 25 (04): 792-805. DOI: 10.3866/PKU.WHXB20090420

• 5479Abstract/Metrics
• 3570 PDF(6191KB)

Invited Comment

• Improving the Management of NSFC-sponsored Key Programs for Research into the Frontiers of Physical Chemistry
• GAO Fei-Xue, YANG Jun-Lin
• Based on the investigation from Japan Society for the Promotion of Science, we present an up-to-date account of research...
• 2009, 25 (04): 806-816. DOI: 10.3866/PKU.WHXB20090429

• 7911Abstract/Metrics
• 3724 PDF(342KB)