Communication

• Chemical Thermal Decomposition of 2-iodoethanol on Ni(100)
• ZHAO Qing;ZHANG Hui-Min;ZAERA Francisco
• The temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS) were used to study the adsorption and therm...
• 2006, 22 (09): 1043-1046 DOI: 10.3866/PKU.WHXB20060901

• 3885Abstract/Metrics
• 3791 PDF(401KB)

Article

• Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase∶Solvent Effect and Tunneling Effect
• JIANG Hui;WU Tao;LI Hao-Ran
• A systemic theoretical study on the decomposition of 2,2-dimethoxypropane (DMP) and 2,2-diethoxy- propane (DEP) in condensed phase...
• 2006, 22 (09): 1047-1051 DOI: 10.1016/S1872-1508(06)60045-4

• 3461Abstract/Metrics
• 3235 PDF(294KB)

• A New Peptide Sequences Representation Technique and Support Vector Machine for Quantitative Structure-Retention Modeling of Peptides in HPLC
• LIANG Gui-Zhao;LI Zhi-Liang;ZHOU Yuan;He Liu;ZHOU Peng

• A new representation technique for peptide sequences, namely SZOTT(scores vector of zero dimension, one dimension, two dimensio...

• 2006, 22 (09): 1052-1055 DOI: 10.3866/PKU.WHXB20060903

• 2994Abstract/Metrics
• Supporting Info
• 4685 PDF(205KB)

• Alignment Behavior of Liquid Crystals on the Crosslinked Film of Monomers with Fluorinated Groups
• FEI Chun-Hong;ZHANG Ling-Li;YAO Li-Shuang;LV Feng-Zhen;AO Zhi-Min;PENG Zeng-Hui;XUAN Li
• A series of photosensitive monomers, including hexafluorobiphenol A dicinnamate ester (6F-BADE) and fluorinated dicinnamate esters...
• 2006, 22 (09): 1056-1060 DOI: 10.3866/PKU.WHXB20060904

• 3582Abstract/Metrics
• 3154 PDF(902KB)

• In situ Raman Spectroscopy of Langmuir Monolayers at Air-Water Interface
• GUO Hao;DAI Shu-Xi;SUN Cheng-Feng;WU Chao;HUANG Ya-Bin;DU Zu-Liang
• A new approach for the acquisition of in situ Raman spectra of Langmuir monolayers at air-water interface with minimal interferenc...
• 2006, 22 (09): 1061-1064 DOI: 10.3866/PKU.WHXB20060905

• 3275Abstract/Metrics
• 3239 PDF(229KB)

• A Study of Cage-type Inclusion Complexes of Modified β-cyclodextrins with 2′-ethylhexyl-4-(N,N-dimethylamino)-benzoate
• DU Xin-Zhen;ZHOU Rong;TAO Xiao-Juan;WANG Fang-Ping;CHEN Hui
• The inclusion of 2′-ethylhexyl-4-(N, N-dimethylamino)-benzoate (EHDAB) into methylated β-cyclodextrin (M-CD) and 2&prim...
• 2006, 22 (09): 1065-1070 DOI: 10.1016/S1872-1508(06)60046-6

• 3721Abstract/Metrics
• 2928 PDF(271KB)

• Theoretical Prediction of Crystal Structure of N-(1-naphthyl) Succinimide Compound
• YUAN Wei;LI He-Xian;WANG Ying;WANG Guo-Chang
• The indexing for experimental X-ray diffraction powder patterns of polycrystalline sample was performed on N-(1-naphthyl)-succinim...
• 2006, 22 (09): 1071-1074 DOI: 10.3866/PKU.WHXB20060907

• 3643Abstract/Metrics
• 3265 PDF(398KB)

• Viscoelastic Behavior and the Ability of Dissipating Energy of SiO₂ Dispersions under Stress Shear
• WU Qiu-Mei;RUAN Jian-Ming;HUANG Bai-Yun;ZHOU Zhong-Cheng;ZOU Jian-Peng
• The viscoelastic behavior and the ability of dissipating energy of fumed silica dispersions in ethylene glycol, propylene glycol a...
• 2006, 22 (09): 1075-1078 DOI: 10.1016/S1872-1508(06)60047-8

• 3444Abstract/Metrics
• 3592 PDF(206KB)

• Theoretical Study on the Electronic Spectra of cis-HOOOH and trans-HOOOH
• WANG Lian-Bin;WU Wen-Peng;ZHANG Jing-Lai;CAO Ze-Xing
• Equilibrium geometries of cis-HOOOH and trans-HOOOH have been investigated using the density functional theory (DFT), complete act...
• 2006, 22 (09): 1079-1084 DOI: 10.1016/S1872-1508(06)60048-X

• 6736Abstract/Metrics
• 3566 PDF(367KB)

• Effect of Electronegativity and Polarizability on the C 1s Core Ionization Energies of Halomethanes
• CAO Chen-Zhong;ZENG Rong-Jin
• The charge and relaxation effects on the C 1s core ionization energies of halomethanes CHnY4−n−mZ (Y, Z=F, Cl, Br, I) ...
• 2006, 22 (09): 1085-1089 DOI: 10.1016/S1872-1508(06)60049-1

• 4197Abstract/Metrics
• 3359 PDF(172KB)

• Swelling-Shrinking of Non-close-packed Photonic Crystal Gels
• DONG Jian;CAO Yue-Xia;LIU Liang-Liang;XU Gui-Lan;QIAN Wei-Ping
• The non-close-packed photonic crystal gels (NCPPCGs) with the range of Bragg diffractive peaks from 700 nm to 800 nm were fabricat...
• 2006, 22 (09): 1090-1094 DOI: 10.3866/PKU.WHXB20060911

• 2892Abstract/Metrics
• 3009 PDF(913KB)

• Investigation of the Mechanism of the Reaction between Atomic Oxygen Radical Anion and Benzene
• ZHAO Ying-Guo;ZHOU Xiao-Guo;YU Feng;DAI Jing-Hua;LIU Shi-Lin
• The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (...
• 2006, 22 (09): 1095-1100 DOI: 10.1016/S1872-1508(06)60050-8

• 4847Abstract/Metrics
• 2951 PDF(260KB)

• Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes
• ZHANG Hua;CHEN Xiao-Hua;ZHANG Zhen-Hua;QIU Ming
• Based on the density-functional theory(DFT) and the first-principle method, the electronic distribution and the density of states(...
• 2006, 22 (09): 1101-1105 DOI: 10.3866/PKU.WHXB20060913

• 4523Abstract/Metrics
• 3323 PDF(1185KB)

• Photodissociation Dynamics of n-C₇H₁₅Br Molecule by Ion Velocity Imaging
• QU Hong-Bo;LIANG Feng;WEI Zheng-Rong;LI Hai-Yang;ZHANG Bing
• Photodissociation dynamics of n-C7H15Br molecule was investigated at different wavelengths of 231 to 239 nm by an ion imaging spec...
• 2006, 22 (09): 1106-1110 DOI: 10.3866/PKU.WHXB20060914

• 3890Abstract/Metrics
• 3008 PDF(350KB)

• The Electrochemical Properties of LiF-Ni Nanocomposite Thin Film
• ZHOU Yong-Ning;WU Chang-Liang;ZHANG Hua;WU Xiao-Jing;FU Zheng-Wen
• Nanocomposite of LiF-Ni with a highly heterogeneous mixture was fabricated using pulsed laser deposition (PLD) method, and it exhi...
• 2006, 22 (09): 1111-1115 DOI: 10.1016/S1872-1508(06)60051-X

• 3686Abstract/Metrics
• 3299 PDF(993KB)

• Deep Desulfurization by Selective Adsorption on Heteroatom Zeolite Prepared by Secondary Synthesis
• TANG Ke;SONG Li-Juan;DUAN Lin-Hai;LI Xiu-Qi;GUI, Jian-Zhou;SUN Zhao-Lin
• Gallium atoms had been introduced into the framework of Y zeolite by treatment of zeolites with an aqueous solution of ammonium he...
• 2006, 22 (09): 1116-1120 DOI: 10.3866/PKU.WHXB20060916

• 4077Abstract/Metrics
• 3792 PDF(245KB)

• Three Dimensional Ordered Macroporous ZrO₂ Prepared by Directly Calcining ZrOCl₂
• SHEN Yong;WU Quan-Zhou;LI Yu-Guang
• Three dimensional ordered macroporous (3DOM) zirconium dioxides with pore diameters of about 500 nm are successfully prepared via ...
• 2006, 22 (09): 1121-1125 DOI: 10.3866/PKU.WHXB20060917

• 3880Abstract/Metrics
• 3300 PDF(1485KB)

• Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu₂O(111) Surface
• SUN Bao-Zhen;CHEN Wen-Kai;XU Xiang-Lan
• The adsorption and dissociation of two NO molecules on Cu2O(111) surface have been studied with periodic slab model by DFT method ...
• 2006, 22 (09): 1126-1131 DOI: 10.1016/S1872-1508(06)60052-1

• 5438Abstract/Metrics
• 3093 PDF(850KB)

• Surficial Structure and Charge Effects of Ni Promoted K₂CO₃/MoS₂ Catalysts for Higher Alcohols Synthesis
• LI De-Bao;QI Hui-Jie;LI Wen-Huai;SUN Yu-Han;ZHONG Bing
• The surficial characters and charge effects of the modified K2CO3/MoS2 catalysts with different Ni content were investigated by XR...
• 2006, 22 (09): 1132-1136 DOI: 10.3866/PKU.WHXB20060919

• 4715Abstract/Metrics
• 3274 PDF(213KB)

• Molecular Dynamics Simulation of Na-montmorillonite and Na/Mg-montmorillonite Hydrates
• NA Ping;ZHANG Fan;LI Yan-Ni
• Molecular dynamics (MD) is used to investigate the structural and diffusive properties of interlayer species, namely water and cou...
• 2006, 22 (09): 1137-1142 DOI: 10.1016/S1872-1508(06)60053-3

• 3894Abstract/Metrics
• 3307 PDF(529KB)

Note

• Preparation and Optical Properties of CdTe and 2,4,6-tri [N-(4-hydroxyphenyl)maleimide]-triazine Hybrid Nanocomposites
• JIA Rui-Jie;WANG Pei;GUO Rui-Qian;WEI Wei;HAN Jian-Tao;PENG Bo;HUANG Wei
• CdTe quantum dots (QDs) stabilized by mercaptopropionic acid (MPA) with strong fluorescence were prepared in aqueous solution at l...
• 2006, 22 (09): 1143-1146 DOI: 10.3866/PKU.WHXB20060921

• 3737Abstract/Metrics
• 3437 PDF(410KB)

• Silicon Nanowires Produced by SiO-Au Method
• PAN Guo-Wei
• Large-scale silicon nanowires (SiNWs), which consist of a crystalline silicon core and a thick oxide shell with a length of tens o...
• 2006, 22 (09): 1147-1150 DOI: 10.3866/PKU.WHXB20060922

• 3347Abstract/Metrics
• 3216 PDF(1578KB)

• The Measurement and Application of Hydrogen Diffusion Coefficient in MH Electrode
• HU Dao-Zhong;CHEN Shi;WANG Zi-Dong;ZHAO Shu-Hong
• The average value of hydrogen diffusion coefficient in metal hydride (MH) electrode was measured by constant current discharge met...
• 2006, 22 (09): 1151-1154 DOI: 10.3866/PKU.WHXB20060923

• 3504Abstract/Metrics
• 3724 PDF(646KB)

• Bipolar Pulse Current Charge Method for Inhibiting the Formation of Lithium Dendrite
• CHEN Ling;LI Xue-Li;ZHAO Qiang;CAI Wen-Bin;JIANG Zhi-Yu
• A bipolar pulse current charge method was developed to charge lithium metal electrode in 1 mol•L−1 LiPF6/ethylene carb...
• 2006, 22 (09): 1155-1158 DOI: 10.3866/PKU.WHXB20060924

• 3311Abstract/Metrics
• 4148 PDF(445KB)

• Terahertz Time-Domain Spectroscopy of D-, L-, and DL- Penicillamines
• JI Te;ZHAO Hong-Wei;ZHANG Zeng-Yan;GE Min;WANG Wen-Feng;YU Xiao-Han;XU Hong-Jie
• Far-infrared absorption spectra of D-, L-, and DL- penicillamines have been measured by terahertz time-domain spectroscopy (THz-TD...
• 2006, 22 (09): 1159-1162 DOI: 10.3866/PKU.WHXB20060925

• 3076Abstract/Metrics
• 3033 PDF(300KB)

• Studies on Biomineral Synthesis of SiO₂ Nanostructured Materials by Yeast Cells as Templates
• YU Yuan-Hua;GUO Feng;GUO Hong-Yu
• According to the phenomena that inorganic salt may deposit on biological cell membrane and the biomineralization theory, under the...
• 2006, 22 (09): 1163-1167 DOI: 10.3866/PKU.WHXB20060926

• 3423Abstract/Metrics
• 3312 PDF(650KB)

Review

• Simulation and Design for Energy Storage Materials
• ZHOU Zhen;YAN Tian-Ying;GAO Xue-Ping
• Popular computational methods were reviewed, such as first-principle calculations, molecular dynamics simulation, and Monte Carlo ...
• 2006, 22 (09): 1168-1174 DOI: 10.3866/PKU.WHXB20060927

• 4079Abstract/Metrics
• 5013 PDF(1077KB)