- 2014 Vol. 30,No. 2Published:23 January 2014 Date of publication: 23 January 2014
- Current column
- Table of Contents
- COMMUNICATION
- THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
- THEORETICAL AND COMPUTATIONAL CHEMISTRY
- ELECTROCHEMISTRY AND NEW ENERGY
- SOFT MATTER
- CATALYSIS AND SURFACE SCIENCE
- BIOPHYSICAL CHEMISTRY
- PHYSICAL CHEMISTRY OF MATERIALS
- Biography
-
Table of Contents
-
- Cover and Table of Contents for Vol.30 No. 2
- 2014, 30 (2): 0-0
-
COMMUNICATION
-
- Contribution of Chemical Bonding to the Force in Atomic Force Microscopy
- LI Na, CHEN Xi, XUE Qi-Kun
-
Non-contact atomic force microscope (NC-AFM) has become a powerful tool. It can provide the atomic structure and chemical bondi...
- 2014, 30 (2): 205-209 DOI: 10.3866/PKU.WHXB201312131
-
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
-
- Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis
- ZHONG Bei-Jing, YAO Tong, WEN Fei
-
Based on the eigenvalue analysis reduction method, a detailed mechanism of n-decane with 118 species and 527 reactions...
- 2014, 30 (2): 210-216 DOI: 10.3866/PKU.WHXB201312103
-
- Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis
- PEI Yi-Qiang, ZHENG Zhao-Lei, ZHANG Bo
-
In the present study, methyl decanoate (C11H22O2) and n-heptane (nC7
- 2014, 30 (2): 217-226 DOI: 10.3866/PKU.WHXB201312102
-
- Thermal and Mechanical Properties of Nd3+/Yb3+ Co-Doped Titanate Glass with Upconversion Emissions
- YU Hui-Mei, PAN Xiu-Hong, ZHANG Ming-Hui, LIU Yan, YU Jian-Ding
-
In the present work, Nd3+/Yb3+ co-doped TiO2-La2O3-ZrO2 (TLZ)...
- 2014, 30 (2): 227-231 DOI: 10.3866/PKU.WHXB201312161
-
THEORETICAL AND COMPUTATIONAL CHEMISTRY
-
- Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT
- LIU Hai, DONG Xiao, HE Yuan-Hang
-
ReaxFF molecular dynamics simulations of trinitrotoluene (TNT) pyrolysis show that use of the ReaxFF/lg potential function, whi...
- 2014, 30 (2): 232-240 DOI: 10.3866/PKU.WHXB201312101
-
- Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models
- WANG Xing, QIAN Ping, SONG Kai-Hui, ZHANG Chao, SONG Wei
-
Clay minerals are used to remove organics and to remediate soils and groundwater contaminated with petroleum hydrocarbons. Clus...
- 2014, 30 (2): 241-250 DOI: 10.3866/PKU.WHXB201312042
-
- CH4, CO2 and H2OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces
- LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying
-
As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels such as c...
- 2014, 30 (2): 251-256 DOI: 10.3866/PKU.WHXB201312243
-
- Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs
- WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia
-
The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cytosine (G...
- 2014, 30 (2): 257-264 DOI: 10.3866/PKU.WHXB201312031
-
- Axial Coordination Behavior of Corrole MnⅢ and MnVO Complexes with N-Based Ligands
- GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang
-
The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)MnⅢ] and 5,10,15-tris...
- 2014, 30 (2): 265-272 DOI: 10.3866/PKU.WHXB201312181
-
- Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells
- CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun
-
To investigate the effect of a tetrathiafulvalene (TTF) unit on the photovoltaic properties of the corresponding dye sensitizer...
- 2014, 30 (2): 273-280 DOI: 10.3866/PKU.WHXB201311262
-
- Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals
- CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo
-
The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystalline forms are calculated b...
- 2014, 30 (2): 281-288 DOI: 10.3866/PKU.WHXB201312171
-
- Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb5Si3
- ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie
-
The structural stability and mechanical properties of α-Nb5Si3 alloyed with Ti, Cr, Al and...
- 2014, 30 (2): 289-296 DOI: 10.3866/PKU.WHXB201312191
-
ELECTROCHEMISTRY AND NEW ENERGY
-
- Influence of Graphene with Different Oxidation Degrees on Nickel Hydroxide Pseudocapacitor Characterization
- HE Yuan-Yuan, ZHANG Jin-Jiang, ZHAO Jian-Wei
-
We designed a series of models of reduced graphene oxide sheets (rGNOs) with different oxidation degrees and then studied the i...
- 2014, 30 (2): 297-304 DOI: 10.3866/PKU.WHXB201312233
-
- Silicon Supported on Stable Si-O-C Skeleton in High-Performance Lithium-Ion Battery Anode Materials
- WANG Jian-Tao, WANG Yao, HUANG Bin, YANG Juan-Yu, TAN Ao, LU Shi-Gang
-
A Si/SiOC/graphite composite structure with high efficiency and long-term cycling stability was synthesized using a cost- effec...
- 2014, 30 (2): 305-310 DOI: 10.3866/PKU.WHXB201312022
-
- Benzenethiolate-Based Solutions for Rechargeable Magnesium Battery Electrolytes
- BIAN Pei-Wen, NULI Yan-Na, Zainapuguli, YANG Jun, WANG Jiu-Lin
-
The benzenethiolate-based solutions (RSMgCl)n-AlCl3/tetrahydrofuran (THF) (R=4-methylbenzene, 4-...
- 2014, 30 (2): 311-317 DOI: 10.3866/PKU.WHXB201312201
-
- Electrocatalytic Activity of Fe-N/C-TsOH Catalyst for the Oxygen Reduction Reaction in Alkaline Media
- XU Li, PAN Guo-Shun, LIANG Xiao-Lu, LUO Gui-Hai, ZOU Chun-Li, LUO Hai-Mei
-
Pyrolyzed carbon supported ferrum polypyrrole (Fe-N/C) catalysts were synthesized with and without the dopant p-toluen...
- 2014, 30 (2): 318-324 DOI: 10.3866/PKU.WHXB201312121
-
- Preparation of AuPd and Au Microarrays on ITO and Characterization of Electrocatalytic Activity with SECM
- SU Tong-Yu, XIAO Xiao-Jian, YE Meng-Wei, TIAN Xiao-Chun, LIN Jian-Hang, TANG Jing
-
Au and AuPd arrays were deposited onto an indium tin oxide (ITO) surface by the electrochemical wet stamping method. Agarose st...
- 2014, 30 (2): 325-330 DOI: 10.3866/PKU.WHXB201312242
-
- Preparation of NiO-YSZ-Graphite Aqueous Slurry and Its Application in Fabricating Solid Oxide Fuel Cells by Slip-Casting
- LIU Dan-Dan, XIE Yong-Min, LIU Jiang, WANG Jin-Xia
-
Cermet of Ni-YSZ (yttrium-stabilized zirconia) is commonly used as the anode material of solid oxide fuel cells (SOFCs) and the...
- 2014, 30 (2): 331-337 DOI: 10.3866/PKU.WHXB201312241
-
SOFT MATTER
-
- Preparation and Properties of Nanoencapsulated Phase Change Materials Containing Polyaniline
- NAN Guang-Hua, WANG Jian-Ping, WANG Yan, WANG He, LI Wei, ZHANG Xing-Xiang
-
Nanocapsules containing polyaniline homodispersed in n-octadecane (n-Oct) were synthesized by free radical emulsion po...
- 2014, 30 (2): 338-344 DOI: 10.3866/PKU.WHXB201312231
-
- Negatively Charged Lipopolyplex for Gene Delivery Based on Low-Molecular-Weight Polyethylenimine and Oleic Acid
- YANG Yang, GUO Xia
-
The development of synthetic vectors based on low-molecular-weight polyethylenimine (PEI) and the construction of negatively ch...
- 2014, 30 (2): 345-350 DOI: 10.3866/PKU.WHXB201311282
-
CATALYSIS AND SURFACE SCIENCE
-
- Effect of Ce Promoter on Catalytic Performance of V/SiO2 in Oxidative Dehydrogenation of Ethylbenzene with Carbon Dioxide
- ZHANG Hai-Xin, CHEN Shu-Wei, CUI Xing-Yu, PAN Da-Hai, QIN Zhang-Feng, WANG Jian-Guo
-
The effect of a Ce promoter on the catalytic properties of V/SiO2 was investigated for the oxidative dehydrogenation...
- 2014, 30 (2): 351-358 DOI: 10.3866/PKU.WHXB201312021
-
- Two-Dimensional Continuous Online In situ ATR-FTIR Spectroscopic Investigation of Adsorption of Butyl Xanthate on CuO Surfaces
- SHEN Qi, FAN Ying-Ju, YIN Long, SUN Zhong-Xi
-
In this study, a continuous online in situ attenuated total reflection Fourier- transform infrared (ATR-FTIR) spectros...
- 2014, 30 (2): 359-364 DOI: 10.3866/PKU.WHXB201312041
-
- Determination of Apparent Drug Permeability Coefficients through Chitosan-Sodium Cellulose Sulfate Polyelectrolyte Complex Films
- ZHU Li-Ying, YAN Xiao-Qin, ZHANG Hong-Man, LIN Dong-Qiang, YAO Shan-Jing, JIANG Ling
-
The permeability coefficient is a fundamental parameter for devices exploiting the controlled drugrelease behavior of films com...
- 2014, 30 (2): 365-370 DOI: 10.3866/PKU.WHXB201312091
-
BIOPHYSICAL CHEMISTRY
-
- Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors
- ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji
-
The abnormal expression of cyclin-dependent kinase 1 (CDK1) leads to stagnation of the G2 phase and a variety of tumors. Theref...
- 2014, 30 (2): 371-381 DOI: 10.3866/PKU.WHXB201312192
-
PHYSICAL CHEMISTRY OF MATERIALS
-
- Morphology-Controlled Synthesis of Co3O4 Nanocubes and Their Catalytic Performance in CO Oxidation
- LÜ Yong-Ge, LI Yong, TA Na, SHEN Wen-Jie
-
Co3O4 nanocubes that were exclusively terminated with {100} facets of edge size 10 nm were solvothermally...
- 2014, 30 (2): 382-388 DOI: 10.3866/PKU.WHXB201312032
