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Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
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中文
Current Issue
2013 Vol. 29,No. 06
Published: 17 May 2013
Current column
Table of Contents
REVIEW
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
Table of Contents
Cover and Table of Contents for Vol.29 No. 6
2013, 29 (06): 0.
1056
Abstract/Metrics
1829
PDF(13182KB)
REVIEW
Latest Studies on Metal-Molecule-Metal Junctions
LI Jian-Chang, WU Jun-Zhi, ZHOU Cheng, GONG Xing
As promising building blocks for molecular electronics, organic molecules have attracted intense research interest. Meta...
2013, 29 (06): 1123-1144.
DOI: 10.3866/PKU.WHXB201304014
3018
Abstract/Metrics
2099
PDF(1765KB)
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
Molecular Dynamics Study of the Effect of H
2
O on the Thermal Decomposition of α Phase CL-20
ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying
The response of the mechanisms of the α polymorph of CL-20 (α-CL-20) to high temperature is important for un...
2013, 29 (06): 1145-1153.
DOI: 10.3866/PKU.WHXB201303221
3879
Abstract/Metrics
1771
PDF(1696KB)
Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion
ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing
A chemical kinetic model consisting of 103 species and 395 elementary reactions has been developed. This kinetic model w...
2013, 29 (06): 1154-1160.
DOI: 10.3866/PKU.WHXB201303201
3092
Abstract/Metrics
Supporting Info
1752
PDF(1428KB)
Mechanism and Thermodynamic Properties of CH
3
SO
3
Decomposition
CAO Jia, WANG Wen-Liang, GAO Lou-Jun, FU Feng
The mechanism and kinetics of unimolecular decomposition of CH3SO3 are studied at the G3XMP2//B3LYP/6-311+G(3df,2p) leve...
2013, 29 (06): 1161-1167.
DOI: 10.3866/PKU.WHXB201304021
3211
Abstract/Metrics
Supporting Info
1306
PDF(5346KB)
Synthesis and Structural Transformations of (Gd
1-
x
Ce
x
)
2
Zr
2
O
7+
x
: An Analogue for Pu Immobilization
ZHAO Pei-Zhu, LI Lin-Yan, XU Sheng-Ming, ZHANG Qin
Gd2Zr2O7 is a well known host for nuclear waste immobilization because of the high neutron absorption cross section of G...
2013, 29 (06): 1168-1172.
DOI: 10.3866/PKU.WHXB201304013
2960
Abstract/Metrics
1456
PDF(879KB)
Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin
WANG Chang-Sheng, LIU Peng, YU Nan
Exploring the binding features between small drug molecules and biomolecules is particularly important because it can pr...
2013, 29 (06): 1173-1182.
DOI: 10.3866/PKU.WHXB201303153
3388
Abstract/Metrics
1267
PDF(1319KB)
Mirror Symmetry Breaking and Absolute Configuration Correlations of Fe(III) Complexes with Achiral Substituted o-Iminobenzosemiquinonato Ligands
ZHAO Lei, WAN Shi-Gang, CHEN Cheng-Dong, LIN Yi-Ji, FANG Xue-Ming, ZHANG Hui
A pair of chiral o-iminobenzosemiquinonato Fe(III) complexes, Λ-mer- [Fe(LISQ)3] and Δ-mer-[Fe(LISQ)3] (LIS...
2013, 29 (06): 1183-1191.
DOI: 10.3866/PKU.WHXB201304122
3508
Abstract/Metrics
1704
PDF(1665KB)
THEORETICAL AND COMPUTATIONAL CHEMISTRY
HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors
SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong
Hologram quantitative structure-activity relationship (HQSAR) analysis was conducted on a series of benzimidazole compou...
2013, 29 (06): 1192-1200.
DOI: 10.3866/PKU.WHXB201303154
3437
Abstract/Metrics
1647
PDF(808KB)
Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation
CHEN Mei-Ling, WANG Li-Xiang, CHEN Shan-Shan, LIU Xiao-Ya
Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for ...
2013, 29 (06): 1201-1208.
DOI: 10.3866/PKU.WHXB201303202
3195
Abstract/Metrics
2480
PDF(3658KB)
Comparison of the Poisson-Boltzmann and Donnan Models for Calculating the Ion Equilibrium between Compacted Bentonite Porewater and External Solution
TIAN Wen-Yu, LIU Xiao-Yu, LI Chun, WANG Lu-Hua, ZHENG Zhong, LIU Chun-Li
The ion equilibrium at the interface of solution within compacted bentonite, and the external solution is an important f...
2013, 29 (06): 1209-1218.
DOI: 10.3866/PKU.WHXB201304031
2675
Abstract/Metrics
1530
PDF(978KB)
B
2
Au
2
0/-/2-
: Multiple Boron-Boron Bonds in Diboron Aurides
YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian
A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of ...
2013, 29 (06): 1219-1224.
DOI: 10.3866/PKU.WHXB201303152
3720
Abstract/Metrics
1448
PDF(1223KB)
Effects of Electric Field on the Structures of Metal String Complexes M
3
(dpa)
4
Cl
2
(M=Co, Rh, Ir; dpa=dipyridylamide)
HUANG Yan, HUANG Xiao, XU Xuan
As potential molecular wire species, the geometrical and electronic structures of metal string complexes M3(dpa)4Cl2 (1:...
2013, 29 (06): 1225-1232.
DOI: 10.3866/PKU.WHXB201303181
3096
Abstract/Metrics
1311
PDF(1103KB)
Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA
LIN Yue-Xia, WANG Hong-Yan, GAO Si-Min, WU Ying-Xi, LI Ru-Hu
The double-proton-transfer reaction of the isolated guanine-cytosine (GC) base pair and four DNA trimers with different ...
2013, 29 (06): 1233-1239.
DOI: 10.3866/PKU.WHXB201304022
3501
Abstract/Metrics
1242
PDF(943KB)
ELECTROCHEMISTRY AND NEW ENERGY
Electron Injection and Photovoltaic Properties in CdSe/ZnS Quantum Dot Sensitized Solar Cells
GUO Xu-Dong, Ma Bei-Bei, WANG Li-Duo, GAO Rui, DONG Hao-Peng, QIU Yong
CdSe/ZnS core/shell quantum dots (QDs) were synthesized and adsorbed onto nanocrystalline TiO2 films for application in ...
2013, 29 (06): 1240-1246.
DOI: 10.3866/PKU.WHXB201303261
3727
Abstract/Metrics
2548
PDF(855KB)
Synthesis and Electrochemical Performance of Li
4
Ti
5
O
12
/CMK-3 Nanocomposite Negative Electrode Materials for Lithium-Ion Batteries
WU Hong-Bin, ZHANG Ying, YUAN Cong-Li, WEI Xiao-Pei, YIN Jin-Ling, WANG Gui-Ling, CAO Dian-Xue, ZHANG Yi-Ming, YANG Bao-Feng, SHE Pei-liang
The composite of ordered mesoporous carbon (CMK-3) and Li4Ti5O12 (Li4Ti5O12/CMK-3) was prepared by the wet impregnation ...
2013, 29 (06): 1247-1252.
DOI: 10.3866/PKU.WHXB201303211
3892
Abstract/Metrics
1989
PDF(2656KB)
SOFT MATTER
Aggregation Behavior of Branched Block Polyethers at Interface and Their Demulsification for Crude Oil Emulsion
ZHAI Xue-Ru, LIU Teng, XU Gui-Ying, TAN Guo-Rong, Lü Xin, ZHANG Jian
Three poly(propylene oxide)-poly(ethylene oxide) branched block polyethers containing a benzene ring moiety were synthes...
2013, 29 (06): 1253-1259.
DOI: 10.3866/PKU.WHXB201303251
3484
Abstract/Metrics
Supporting Info
1695
PDF(1514KB)
Experimental Measurements of the Surface Effective Charge of Colloidal Particles
ZHOU Hong-Wei, MI Li, LIU Li-Xia, XU Sheng-hua, SUN Zhi-Wei
The effective surface charge of colloidal particles is an important parameter for calculating inter-particle interaction...
2013, 29 (06): 1260-1265.
DOI: 10.3866/PKU.WHXB201303262
4448
Abstract/Metrics
3315
PDF(594KB)
CATALYSIS AND SURFACE SCIENCE
Preparation of Pentaethylenehexamine-Functionalized Mesocellular Silica Foams and Their Application for CO
2
Adsorption
FENG Xing-Xing, XIE Jing, HU Geng-Shen, JIA Ai-Ping, XIE Guan-Qun, LUO Meng-Fei
Mesocellular silica foam (MCF) was prepared using P123 (EO20-PO70-EO20) as template and then functionalized with pentaet...
2013, 29 (06): 1266-1272.
DOI: 10.3866/PKU.WHXB201304091
3611
Abstract/Metrics
1688
PDF(778KB)
Influence of Surface Acidity of Y Zeolites on the Adsorption of Organic Molecules by
In situ
Fourier Transform Infrared Spectroscopy
ZHANG Xiao-Tong, YU Wen-Guang, QIN Yu-Cai, DONG Shi-Wei, PEI Ting-Ting, WANG Lin, SONG Li-Juan
The surface acidity of Y-type zeolites (HY and NaY) modified by solid state ion exchange (SSIE) and liquid phase ion exc...
2013, 29 (06): 1273-1280.
DOI: 10.3866/PKU.WHXB201303183
3588
Abstract/Metrics
2362
PDF(2701KB)
Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process
ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei
Relationship between aromatics distribution, in the process of methanol to aromatics (MTA), and the conversion of methan...
2013, 29 (06): 1281-1288.
DOI: 10.3866/PKU.WHXB201304101
4361
Abstract/Metrics
1873
PDF(929KB)
Effects of Preparation Methods on the Catalytic Performance of Selective Catalytic Reduction of NO with CH
4
over Co-MOR Catalysts
LI Bin WANG Hong DING Fu-Chen LI Cui-Qing SONG Yong-Ji KE Ming REN Cui-Tao
A series of Co-mordenite (MOR) catalysts prepared by ion-exchange or impregnation methods were used in the selective cat...
2013, 29 (06): 1289-1296.
DOI: 10.3866/PKU.WHXB201304162
3477
Abstract/Metrics
2212
PDF(1182KB)
Well-Dispersed Platinum Nanoparticles Supported on Nitrogen-Doped Hollow Carbon Microspheres for Oxygen-Reduction Reaction
ZHANG Xiao-Hua, ZHONG Jin-Di, YU Ya-Ming, ZHANG Yun-Song, LIU Bo, CHEN Jin-Hua
Nitrogen-doped hollow carbon microspheres (N-HCMS) were synthesized by carbonization of poly(dopamine). Platinum (Pt) na...
2013, 29 (06): 1297-1304.
DOI: 10.3866/PKU.WHXB201304011
3359
Abstract/Metrics
Supporting Info
2310
PDF(5240KB)
Structure, Characterization and Photocatalytic Properties of TiO
2
Doped with Different Content of Sn
4+
Ions
ZHANG Peng, ZHAO Lu Song, YAO Jiang Hong, CAO Ya An
Pure TiO2 and Sn4+ doped TiO2 (TiO2-Snx%) photocatalysts were prepared by a sol-gel method, where x% represents the nomi...
2013, 29 (06): 1305-1312.
DOI: 10.3866/PKU.WHXB201303182
2954
Abstract/Metrics
1635
PDF(1564KB)
Hydrothermal Synthesis and Activity of NiS-PdS/CdS Catalysts for Photocatalytic Hydrogen Evolution under Visible Light Irradiation
LIN Pei-Bin, YANG Yu, CHEN Wei, GAO Han-Yang, CHEN Xiao-Ping, YUAN Jian, SHANGGUAN Wen-Feng
To improve the solar energy transformation efficiency, it is necessary to study the efficiency of photocatalysts under v...
2013, 29 (06): 1313-1318.
DOI: 10.3866/PKU.WHXB201303141
3991
Abstract/Metrics
2513
PDF(812KB)
Effect of Designed Zr/Ti Molar Ratio on the Photocatalytic Activity of Sr-Zr-Ti Mixed Oxide Catalysts under Visible Light
HUANG Hai-Feng, JIA Jian-Ming, LU Han-Feng, ZHANG Hong-Hua, PAN Lie-Qun
A series of Sr-Zr-Ti (SZT) mixed oxide catalysts were prepared by a fractional-precipitation method. These photocatalyst...
2013, 29 (06): 1319-1326.
DOI: 10.3866/PKU.WHXB201304012
3085
Abstract/Metrics
1371
PDF(1813KB)
Surface Modification of CNTs and Improved Photocatalytic Activity of TiO
2
-CNTs Heterojunction
YANG Han-Pei, ZHANG Ying-Chao, FU Xiao-Fei, SONG Shuang-Shuang, WU Jun-Ming
Carbon nanotubes (CNTs) have been ultrasonically treated with the mixed acid (H2SO4/HNO3, 3:1, volume ratio), embedding ...
2013, 29 (06): 1327-1335.
DOI: 10.3866/PKU.WHXB201303212
4047
Abstract/Metrics
2261
PDF(2117KB)
BIOPHYSICAL CHEMISTRY
Investigation of the Non-Covalent Interactions between Fragment Peptides of Bradykinin by Mass Spectrometry
CHEN Chen, CHU Yan-Qiu, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan
To explore the important factors affecting the stability of gas phase bradykinin (R1P2P3G4F5S6P7F8R9), the non-covalent ...
2013, 29 (06): 1336-1343.
DOI: 10.3866/PKU.WHXB201303155
3087
Abstract/Metrics
1687
PDF(633KB)
PHYSICAL CHEMISTRY OF MATERIALS
Hydrothermal Synthesis and Photocatalytic Activity of Partially Reduced Graphene Oxide/TiO
2
Composite
LONG Mei, CONG Ye, LI Xuan-Ke, CUI Zheng-Wei, DONG Zhi-Jun, YUAN Guan-Ming
Partially reduced graphene oxide/titanium dioxide (RGO/TiO2) composite was synthesized using tetrabutyl titanate and gra...
2013, 29 (06): 1344-1350.
DOI: 10.3866/PKU.WHXB201303263
5171
Abstract/Metrics
4549
PDF(2069KB)
Synthesis and Photoelectric Properties of a New Phosphorescent Host Material Based on Carbazole
YANG Ting-Ting, XU Hui-Xia, WANG Hua, MIAO Yan-Qin, DU Xiao-Gang, JING Shu, XU Bing-She
A new phosphorescent host material based on 9-[6-(9H-carbazol-9-yl)hexyl]-9H-carbazole (hCP) was designed and synthesize...
2013, 29 (06): 1351-1356.
DOI: 10.3866/PKU.WHXB201303281
3223
Abstract/Metrics
1294
PDF(610KB)
Preparation and Luminescence Properties of MZrO
3
:Eu
3+
,A (M=Ca
2+
, Ba
2+
; A=Li
+
, Na
+
, K
+
) Phosphors with Perovskite Structure
MARí B., CEMBRERO-COCA P., SINGH K. C., KAUSHIK R. D., OM Hari
Calcium and barium zirconate powders based upon CaZrO3:Eu3+,A and BaZrO3:Eu3+,A (A=Li+, Na+, K+) were prepared by combus...
2013, 29 (06): 1357-1362.
DOI: 10.3866/PKU.WHXB201304032
3435
Abstract/Metrics
1805
PDF(1202KB)