Table of Contents

• Cover and Table of Contents for Vol.28 No. 7
• 2012, 28 (07): 0.

• 1501Abstract/Metrics
• 1639 PDF(7833KB)

COMMUNICATION

• Fabrication and Structure Characterization of Quasi-2-Dimensional Amorphous Carbon Structures
• RAN Ke, CHEN Qing, ZUO Jian-Min
• Quasi-2-dimensional total amorphous and half-amorphous carbon structures are fabricated from single-layer or few-layer o...
• 2012, 28 (07): 1551-1555. DOI: 10.3866/PKU.WHXB201205093

• 4899Abstract/Metrics
• 1948 PDF(846KB)

REVIEW

• Application of Fused-Heterocyclic Compounds in Red Phosphorescent Iridium(III) Complexes
• WANG Ling-Xia, MEI Qun-Bo, YAN Fang, TIAN Bo, WENG Jie-Na, ZHANG Bin, HUANG Wei
• Organic light-emitting diodes (OLEDs) have attracted considerable attention during the last decade because of the potent...
• 2012, 28 (07): 1556-1569. DOI: 10.3866/PKU.WHXB201205043

• 4700Abstract/Metrics
• 2393 PDF(696KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions
• GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming
• The dynamic structures of 2-thiopyrimidone (2TPM) and 2-thiopyridone (2TP) in B-band absorptions were studied using the ...
• 2012, 28 (07): 1570-1578. DOI: 10.3866/PKU.WHXB201204173

• 4540Abstract/Metrics
• 1352 PDF(1194KB)

• Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal
• WANG Guo, WANG Wei-Ning
• The terahertz absorption and Raman scattering spectra of an alanine crystal in the range of 0.2-2.6 THz were obtained us...
• 2012, 28 (07): 1579-1585. DOI: 10.3866/PKU.WHXB201204201

• 4626Abstract/Metrics
• 1664 PDF(1468KB)

• A New Model for the Configurational Entropy of Mixing in Liquid Alloys Based on Short-Range Order
• QIN Jing-Yu
• A new model has been developed to calculate the configurational entropy of mixing in liquid alloys involving considerati...
• 2012, 28 (07): 1586-1592. DOI: 10.3866/PKU.WHXB201205042

• 4113Abstract/Metrics
• 1622 PDF(1812KB)

• Synthesis and Photoelectrical Properties of Room-Temperature Phosphorescent (ppy)₂Ir(pybi) Complex
• YUE Yan, XU Hui-Xia, HAO Yu-Ying, XIE Xiao-Dong, QU Li-Tao, WANG Hua, XU Bing-She
• A blue-green emitter of iridium(III) complex (ppy)2Ir(pybi), has been synthesized (ppy= 2-phenyridine and pybi=2-(2-pyri...
• 2012, 28 (07): 1593-1598. DOI: 10.3866/PKU.WHXB201204181

• 12990Abstract/Metrics
• 1624 PDF(877KB)

• Solubility, Density and Refractive Index for the Ternary Systems of 1,2-Propanediol, MCl (M=Na, K, Rb, Cs) and H₂O at 298.15 and 308.15 K
• LEI Hong, LI Shu-Ni, ZHAI Quan-Guo, ZHANG Hui-Ying, JIANG Yu-Cheng, HU Man-Cheng
• In this paper, the liquid-solid equilibrium for the ternary systems composed of 1,2-propanediol, MCl (M=Na, K, Rb, Cs), ...
• 2012, 28 (07): 1599-1607. DOI: 10.3866/PKU.WHXB201204281

• 9443Abstract/Metrics
• 1732 PDF(589KB)

• Heterogeneous Uptake Kinetics of Limonene and Limonene Oxide by Sulfuric Acid Solutions
• WANG Tian-He, LIU Ze, WANG Wei-Gang, GE Mao-Fa
• The heterogeneous uptake of limonene and limonene oxide (also known as 1,8-cineole) by a range of different aqueous sulf...
• 2012, 28 (07): 1608-1614. DOI: 10.3866/PKU.WHXB201204241

• 4438Abstract/Metrics
• Supporting Info
• 1480 PDF(515KB)

• Kinetics and Thermodynamics of Adsorption of Chlorophenols onto β-Cyclodextrin Modified Chitosan
• ZHOU Liang-Chun, MENG Xiang-Guang, LI Jian-Mei, HU Wei, LIU Bo, DU Juan
• β-Cyclodextrin (β-CD) modified chitosan (CS), β-cyclodextrin-6-chitosan (CS-CD), was prepared and subsequ...
• 2012, 28 (07): 1615-1622. DOI: 10.3866/PKU.WHXB201204282

• 5204Abstract/Metrics
• 1424 PDF(1150KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C₂H₃ with CH₃F
• FENG Li-Xia, JIN Ling-Xia, WANG Wei-Na, WANG Wen-Liang
• A dual-level direct dynamics method was employed to study the hydrogen abstraction reaction of C2H3 with CH3F. The calcu...
• 2012, 28 (07): 1623-1629. DOI: 10.3866/PKU.WHXB201204112

• 4118Abstract/Metrics
• Supporting Info
• 1348 PDF(841KB)

• Theoretical Study on the Synthesis of Ethyl Tertiary Butyl Ether over HZSM-5 Zeolite
• LI Jun-Nan, PU Min, SU Yong, HE Jing, EVANS David G.
• The formation mechanism of ethyl tertiary butyl ether (ETBE) from ethanol and isobutene catalyzed by HZSM-5 has been inv...
• 2012, 28 (07): 1630-1636. DOI: 10.3866/PKU.WHXB201204171

• 3801Abstract/Metrics
• 1631 PDF(2185KB)

• The Cr—Cr Bonding Character in Metal String Complexes [Cr₃(dpa)₄LL'] (dpa=dipyridylamide; L, L'=Cl, BF₄, CCPh)
• MA Hua-Xuan, ZHENG Yan-Ling, ZHAN Yi-Shi, TAN Ying, HUANG Xiao, PENG Qi, XU Xuan
• To study the configuration, the metal-metal interactions and the influences of axial ligands L and L' on the Cr—Cr...
• 2012, 28 (07): 1637-1644. DOI: 10.3866/PKU.WHXB201204111

• 3951Abstract/Metrics
• 1378 PDF(1493KB)

• Theoretical Calculations on the PET Property of BODIPY Fluorescent pH Probes
• WANG Feng-Jiao, ZHOU Dan-Hong, ZUO Shi-Ying, CAO Jian-Fang, PENG Xiao-Jun
• 4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) fluorescent pH probes are fluorescent sensors and switchers based on...
• 2012, 28 (07): 1645-1650. DOI: 10.3866/PKU.WHXB201205083

• 5800Abstract/Metrics
• 2214 PDF(948KB)

• Electronic, Optical and Charge Transport Properties of D-π-A-π-D Type Naphthalene-Based Derivatives
• HU Bo, YAO Chan, WANG Qing-Wei, ZHANG Hao, YU Jian-Kang
• A luminescent donor-π-bridge-acceptor-π-bridge-donor (D-π-A-π-D) type naphthalene-based derivative and its&l...
• 2012, 28 (07): 1651-1657. DOI: 10.3866/PKU.WHXB201204194

• 4058Abstract/Metrics
• Supporting Info
• 1634 PDF(3202KB)

• Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes
• HE Jing, XU Zhi-Guang, ZENG Yun-Xiu, XU Xuan, YU Lan, WANG Qi, LIU Hai-Yang
• Density functional theory (DFT) calculations are used to investigate the effect of substituents on the Mn―O bond in A3-t...
• 2012, 28 (07): 1658-1664. DOI: 10.3866/PKU.WHXB201205101

• 3815Abstract/Metrics
• 1494 PDF(1618KB)

• Effects of the Residue Mutations on the Segment of P53-DNA Binding Region Based on Molecular Dynamics Simulation
• XU Zhao-Ying, ZHAO Li-Ling, CAO Zan-Xia, WANG Ji-Hua
• The structural characteristics of the peptide segment of the P53-DNA binding domain (from residue 230 to 258) were studi...
• 2012, 28 (07): 1665-1675. DOI: 10.3866/PKU.WHXB201204182

• 4202Abstract/Metrics
• 2176 PDF(6397KB)

• A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System
• ZHANG Wen-Ying, MA Jing, YUAN Shuai, SHU Kun-Xian, DOU Yu-Sheng
• A semiclassical electronic radiation ion dynamics (SERID) simulation was used to study the photophysical deactivation of...
• 2012, 28 (07): 1676-1682. DOI: 10.3866/PKU.WHXB201205041

• 3932Abstract/Metrics
• 1685 PDF(2368KB)

• Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)
• WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi
• Molecular dynamics simulations were carried out to study the decomposition of CH4 hydrate in the presence of poly(2-ethy...
• 2012, 28 (07): 1683-1690. DOI: 10.3866/PKU.WHXB201204113

• 4190Abstract/Metrics
• 1624 PDF(3909KB)

• Nucleation and Growth of Na₂CO₃ Clusters in Supercritical Water Using Molecular Dynamics Simulation
• ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie
• The nucleation and growth of Na2CO3 particles in supercritical water were investigated using molecular dynamics simulati...
• 2012, 28 (07): 1691-1700. DOI: 10.3866/PKU.WHXB201205032

• 4506Abstract/Metrics
• 1903 PDF(5480KB)

• Electronic Transport Properties for a Zigzag-Edged Triangular Graphene
• ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing
• Based on the density functional theory and the non-equilibrium Green?s function method, the electronic transport propert...
• 2012, 28 (07): 1701-1706. DOI: 10.3866/PKU.WHXB201204172

• 4316Abstract/Metrics
• 1588 PDF(2620KB)

• A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO²⁺, NUN and NUO⁺
• TU Zhe-Yan, YANG Dong-Dong, WANG Fan, LI Xiang-Yuan
• CCSD(T) calculations with small-core relativistic effective core potentials for equilibrium bond lengths and harmonic fr...
• 2012, 28 (07): 1707-1713. DOI: 10.3866/PKU.WHXB201205111

• 3460Abstract/Metrics
• 1277 PDF(516KB)

• Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides
• NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei
• We proposed a periodic interaction model for the CuM2Al-layered double hydroxides (CuM2Al- LDHs), where M represents the...
• 2012, 28 (07): 1714-1720. DOI: 10.3866/PKU.WHXB201204191

• 4685Abstract/Metrics
• 1733 PDF(1948KB)

• Density Functional Theory Study on Li-Decorated B₁₂N₁₂ Cage for Hydrogen Storage Behavior
• XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong
• Hydrogen storage behavior in a Li-decorated B12N12 cage is investigated using first-principles calculations based on den...
• 2012, 28 (07): 1721-1725. DOI: 10.3866/PKU.WHXB201205091

• 3884Abstract/Metrics
• 1417 PDF(3018KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Nitric Acid Modification of Graphene Nanosheets Prepared by Arc- Discharge Method and Their Enhanced Electrochemical Properties
• SHEN Bao-Shou, FENG Wang-Jun, LANG Jun-Wei, WANG Ru-Tao, TAI Zhi-Xin, YAN Xing-Bin
• Large-scale synthesis of few-layer graphene nanosheets (GNSs) with high crystallinity and electrical conductivity (1680 ...
• 2012, 28 (07): 1726-1732. DOI: 10.3866/PKU.WHXB201204261

• 6005Abstract/Metrics
• 2340 PDF(2483KB)

• Electrochemical Performance of Lithium Ion Capacitors Using Li⁺-Intercalated Mesocarbon Microbeads as the Negative Electrode
• PING Li-Na, ZHENG Jia-Ming, SHI Zhi-Qiang, WANG Cheng-Yang
• Lithium ion capacitors (LICs) were fabricated using Li +-intercalated mesocarbon microbeads (LMCMBs) as the negative ele...
• 2012, 28 (07): 1733-1738. DOI: 10.3866/PKU.WHXB201205092

• 5129Abstract/Metrics
• 2232 PDF(809KB)

• Fabrication and Application of a Carbon Counter Electrode with Excellent Adhesion Properties for Dye-Sensitized Solar Cells
• CHU Ling-Ling, GAO Yu-Rong, WU Ming-Xing, WANG Lin-Lin, MA Ting-Li
• The aim of this study was to resolve the poor bonding strength between carbon film and the conductive substrate in a car...
• 2012, 28 (07): 1739-1744. DOI: 10.3866/PKU.WHXB201204232

• 5641Abstract/Metrics
• 1786 PDF(899KB)

• Preparation of Dendritic Pt Thin Films and Their Anomalous Infrared Effects
• ZHOU Zhi-You, LIN Jian-Long, SHANG Shu-Jing, REN Jie, SUN Shi-Gang
• Dendritic Pt thin films are electrodeposited on bulk Pt electrodes in 10×10-3 mol·L-1 K2PtCl6+3× 10-4...
• 2012, 28 (07): 1745-1750. DOI: 10.3866/PKU.WHXB201205082

• 3734Abstract/Metrics
• 1532 PDF(1256KB)

SOFT MATTER

• Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles
• MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo
• The synergism between wormlike micelles formed from sodium oleate (NaOA) and hydrophobically modified polyacrylic acid (...
• 2012, 28 (07): 1751-1756. DOI: 10.3866/PKU.WHXB201204233

• 5013Abstract/Metrics
• 1644 PDF(1875KB)

• Polymerization of Micro-Block Associative Polymer with Alcohol-Surfmer Mixed Micellar Method and Their Rheological Properties
• LIU Jian-Xin, GUO Yong-Jun, ZHU Yang-Wen, YANG Hong-Ping, YANG Xue-Shan, ZHONG Jin-Hang, LI Hua-Bing, LUO Ping-Ya
• In this paper, mixed micelle composed of alcohol and polymerizable surfactant (surfmer) were constructed. The aggregated...
• 2012, 28 (07): 1757-1763. DOI: 10.3866/PKU.WHXB201204231

• 5065Abstract/Metrics
• 1341 PDF(803KB)

CATALYSIS AND SURFACE SCIENCE

• Promoted Effect of Polyethylene Glycol on the Photo-Induced Hydrophilicity of TiO₂ Films
• ZHENG Hua-Rong, WANG Xiao-Wei, LIN Xia-Hui, GENG Qiang, CHEN Xun, DAI Wen-Xin, WANG Xu-Xu
• To investigate the photo-induced hydrophilicity of TiO2 films and its durability, a series of TiO2 films containing poly...
• 2012, 28 (07): 1764-1770. DOI: 10.3866/PKU.WHXB201205112

• 4045Abstract/Metrics
• 1572 PDF(1545KB)

• Effects of MnO₂ Crystal Structure and Surface Property on the NH₃-SCR Reaction at Low Temperature
• DAI Yun, LI Jun-Hua, PENG Yue, TANG Xing-Fu
• Two manganese oxides with the same nanorod-shaped morphology but different crystal structures, tunnel and layer structur...
• 2012, 28 (07): 1771-1776. DOI: 10.3866/PKU.WHXB201204175

• 4766Abstract/Metrics
• Supporting Info
• 2943 PDF(976KB)

• Influence of Iron Oxide Doping on the Photocatalytic Degradation of Organic Dye X3B over Tungsten Oxide
• BI Dong-Qin, XU Yi-Ming
• Development of a highly active visible-light-driven photocatalyst is a challenge for chemical use of solar energy. In th...
• 2012, 28 (07): 1777-1782. DOI: 10.3866/PKU.WHXB201205113

• 4294Abstract/Metrics
• 1711 PDF(2156KB)

BIOPHYSICAL CHEMISTRY

• Structural Characterization of Human Parathyroid Hormone 1 Receptor
• LIN Ke-Jiang, ZHU Dong-Ji, LENG Yong-Gan, YOU Qi-Dong
• Parathyroid hormone 1 receptor (PTH1R) is a member of the class B G-protein coupled receptor (B-GPCR) family and is invo...
• 2012, 28 (07): 1783-1789. DOI: 10.3866/PKU.WHXB201204192

• 3999Abstract/Metrics
• Supporting Info
• 1620 PDF(1131KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Effects of Ultrasonic Dispersion on the Separation of Single-Walled Carbon Nanotubes
• TAN Fu-Rui, LI Hong-Bo, GUI Hui, ZHANG Jing, LI Ru, JIN He-Hua
• Recently, gel chromatography has been demonstrated as an effective method for the separation of single-walled carbon nan...
• 2012, 28 (07): 1790-1796. DOI: 10.3866/PKU.WHXB201204174

• 5123Abstract/Metrics
• 2330 PDF(1321KB)

• Electron Transport Properties of One-Dimensional Structural SnO₂ Belts
• LI Xiao-Ning, BAI Shou-Li, YANG Wen-Sheng, CHEN Ai-Fan, SUN Li-Na, LIN Yuan, ZHANG Jing-Bo
• Well-crystallized one-dimensional (1D) structural SnO2 belts are synthesized using a simple water-assisted chemical vapo...
• 2012, 28 (07): 1797-1802. DOI: 10.3866/PKU.WHXB201205081

• 3795Abstract/Metrics
• 1263 PDF(802KB)