Current Issue
- 2010 Vol. 26,No. 01 Published: 29 December 2009
- Current column
- Table of Contents
- THERMODYNAMICS,THERMOCHEMISTRY AND SOLUTION CHEMISTRY
- CHEMICAL KINETICS AND MOLECULE DYNAMICS
- ELECTROCHEMISTRY
- COLLOID AND INTERFACE CHEMISTRY
- CATALYSIS AND SURFACE STRUCTURE
- PHOTOCHEMISTRY AND SPECTROSCOPY
- QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY
- BIOPHYSICAL CHEMISTRY
- PHYSICAL CHEMISTRY OF MATERIALS
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Table of Contents
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- Table of Contents for Vol.26 No. 01
- 2010, 26 (01): 0.
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THERMODYNAMICS,THERMOCHEMISTRY AND SOLUTION CHEMISTRY
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- Phase Conversion between Anhydrous and Hydrated Ciprofloxacin
- LI Xian-Wen, ZHOU He, XU Yan, HU Yi-Qiao
- The hydration state of a compound depends on the activity of water (aH2O) in its crystallizing medium. This study utiliz...
- 2010, 26 (01): 1-6. DOI: 10.3866/PKU.WHXB20100143
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- Calorimetric Analysis on Enthalpy Relaxation in Xylitol Glass
- GAO Cai, YANG Suo, LIU Xiang-Nong, WANG Tie-Jun, JIANG Bin
- To investigate the enthalpy relaxation behavior of xylitol glass and the influence of carbon chain length on the glass t...
- 2010, 26 (01): 7-12. DOI: 10.3866/PKU.WHXB20100120
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- Elastic and Thermodynamic Properties of Zinc-Blende ZnTe under High Temperature and Pressure
- LV Ran, GAO Tao, LI Xi-Bo, LUO Jiang-Shan, TANG Yong-Jian
- First-principles theoretical study of the elastic and thermodynamic properties of ZnTe in zinc-blende (ZB) structure at ...
- 2010, 26 (01): 13-17. DOI: 10.3866/PKU.WHXB20100106
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CHEMICAL KINETICS AND MOLECULE DYNAMICS
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- Recombination Process between Myoglobin and NO Studied by Time-Resolved Raman Spectroscopy
- LI Tao, LV Rong, YU An-Chi
- Nanosecond transient Raman spectroscopy is a widely used technique to investigate ultrafast structural dynamics in molec...
- 2010, 26 (01): 18-22. DOI: 10.3866/PKU.WHXB20100119
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- Comparative Study of Dimethyl Ether and Ethanol Premixed Laminar Flames at Low Pressure
- GAO Jian, ZHAO Dai-Qing, WANG Xiao-Han, JIANG Li-Qiao, YANG Hao-Lin, YUAN Tao, YANG Jiu-Zhong
- Low pressure premixed laminar dimethyl ether (DME)/oxygen/argon and ethanol/oxygen/argon flames (equivalence ratio: 1.0)...
- 2010, 26 (01): 23-28. DOI: 10.3866/PKU.WHXB20091216
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ELECTROCHEMISTRY
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- Catalytic Behavior of NiCo2O4 for H2O2 Electroreduction in Alkaline Medium
- GAO Yin-Yi, CAO Dian-Xue, WANG Gui-Ling, YIN Cui-Lei
- NiCo2O4 nanoparticles were synthesized using a sol-gel method. Their structures and morphologies were characterized usin...
- 2010, 26 (01): 29-33. DOI: 10.3866/PKU.WHXB20100102
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- Dithioamide Derivative as an Efficient Inhibitor for Mild Steel in Hydrochloric Acid
- DENG Jun-Ying, JIANG Xiao-Hui, LI Wei-Hua, ZHAO Xia, YU Liang-Min, HOU Bao-Rong
- Dithio-N,N'-dimethoxypropyldipropionamide (DPDA) was investigated as a corrosion inhibitor for mild steel in 1 mol&middo...
- 2010, 26 (01): 34-38. DOI: 10.3866/PKU.WHXB20100134
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- Scaling and Corrosion of 304 Stainless Steel and Galvanized Steel Pipes in a Simulated Geothermal Water Environment
- ZHU Li-Qun, WU Kun-Hu, LI Wei-Ping, LIU Hui-Cong
- Steel pipe corrosion and scaling is a universal problem during the exploitation and use of geothermal resources. Scannin...
- 2010, 26 (01): 39-46. DOI: 10.3866/PKU.WHXB20100142
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- Electrochemical Performance of 1,4,5,8-Tetrahydroxy-9,10-anthraquinone as Cathode Material in Lithium Batteries
- WANG Wei-Kun, ZHANG Yong-Yong, WANG An-Bang, YU Zhong-Bao, HAN Min-Fang, YANG Yu-Sheng
- We investigated the use of a novel organic compound, 1,4,5,8-tetrahydroxy-9,10-anthraquinone (THAQ), and its oxidized pr...
- 2010, 26 (01): 47-50. DOI: 10.3866/PKU.WHXB20100105
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- Electrochemical Performance of LiNi0.5Mn0.5O2 as Cathode Material for Lithium-Ion Batteries Prepared by Oxalate Co-Precipitation Method
- LU Hua-Quan, WU Feng, SU Yue-Feng, LI Ning, CHEN Shi, BAO Li-Ying
- The oxalate co-precipitation method was used to synthesize LiNi0.5Mn0.5O2. The effects of pH on the structure, morpholog...
- 2010, 26 (01): 51-56. DOI: 10.3866/PKU.WHXB20100112
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COLLOID AND INTERFACE CHEMISTRY
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- Dissipative Particle Dynamics Simulations on the Structure of Heavy Oil Aggregates
- ZHANG Sheng-Fei, SUN Li-Li, XU Jun-Bo, ZHOU Han, WEN Hao
- Heavy oil is an extremely complex colloidal system where asphaltenes, as the core of micelles, are dispersed in the cont...
- 2010, 26 (01): 57-65. DOI: 10.3866/PKU.WHXB20100126
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- Properties of Epigallocatechin-3-Gallate in Tween 80 Micelle
- LIU Tian-Qing, GAO Xiao-Gang
- Epigallocatechin-3-gallate (EGCG) was successfully extracted from Huangshan green tea using an ion-precipitation and ext...
- 2010, 26 (01): 66-72. DOI: 10.3866/PKU.WHXB20100137
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- Surface Activity of a Mixed Aqueous Solution of Poly(6-dodecyl-2-(acrylamidomethoxy)-1,3,6,2-dioxaza borocane) and Sodium Dodecylbenzene Sulfonate
- WANG Hai-Ying, CHAI Li-Yuan, LV Chun-Xu
- Poly(6-dodecyl-2-(acrylamidomethoxy)-1,3,6,2-dioxaza borocane) (PADB) is a novel amphiphilic polyborate. The surface act...
- 2010, 26 (01): 73-78. DOI: 10.3866/PKU.WHXB20100104
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CATALYSIS AND SURFACE STRUCTURE
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- Influence of Sol-Gel and Dip-Hydrothermal Preparation Methods on Structure and Performance of TiO2/AC Photocatalysts
- XU Xin, WANG Xiao-Jing, HU Zhong-Hua, LIU Ya-Fei, WANG Chen-Chen, ZHAO Guo-Hua
- TiO2 catalysts deposited on activated carbon (TiO2/AC) were prepared by sol-gel and dip-hydrothermal methods to investig...
- 2010, 26 (01): 79-86. DOI: 10.3866/PKU.WHXB20100131
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PHOTOCHEMISTRY AND SPECTROSCOPY
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- Photoionization and Photoexcitation Mechanisms of Salicylic Acid
- ZHU Hui, WANG Mei, CHENG Ling-Li, ZHU Rong-Rong, SUN Xiao-Yu, YAO Si-De, WU Qing-Sheng, WANG Shi-Long
- Salicylic acid (SA), the active ingredient of aspirin, is effective in various medical treatments such as cosmetology an...
- 2010, 26 (01): 87-93. DOI: 10.3866/PKU.WHXB20091225
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- Absorption Spectrumand Dissociation Dynamics of the C1∏ State of N2O
- ZHEN Cheng, HU Ya-Hua, LIU Shi-Lin, ZHOU Xiao-Guo
- The absorption spectrum of the N2O molecule in the wavelength range of 143.6-146.9 nm was measured under the jet-cooled ...
- 2010, 26 (01): 94-98. DOI: 10.3866/PKU.WHXB20100135
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- Design of Photo-Controlled Chemical Oscillators
- AMEMIYA Takashi, WANG Jichang
- This article reviewed recent progresses in the design of a new class of chemical oscillators and developed a generic mod...
- 2010, 26 (01): 99-109. DOI: 10.3866/PKU.WHXB20100113
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QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY
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- Structural and Optical Properties of meso-Substituted Porphyrin Derivatives
- REN Xue-Feng, REN Ai-Min, WANG Qin, FENG Ji-Kang
- meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials. We used density fun...
- 2010, 26 (01): 110-114. DOI: 10.3866/PKU.WHXB20100103
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- Electronic Structures and Optical Properties of Indolocarbazole Isomers
- WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHAO Xiao-Jie, ZHANG Hong-Xing
- Density functional theory (DFT) and the configuration interaction with single excitations (CIS) method were used to opti...
- 2010, 26 (01): 115-119. DOI: 10.3866/PKU.WHXB20100127
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- DFT Study on the Nonlinear Optical Properties of Bisimidazole and Bistriazole Benzenes and Their Derivatives
- LIU Hai-Bo, QIU Yong-Qing, SUN Shi-Ling, SUN Xiao-Na, SU Zhong-Min
- The UB3LYP(B3LYP)/6-31+G** method of density functional theory (DFT) was employed to optimize the geometrical structures...
- 2010, 26 (01): 120-124. DOI: 10.3866/PKU.WHXB20091220
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- Optical Characteristics of Lignin with a Quinoid Structure
- CHEN Xiao-Hua, FAN Yong-Ming, CAO Chun-Yu, HU Hong-Zhi
- To explore the relationship between the structures and color of a quinoid lignin, quantum chemical calculations on fivem...
- 2010, 26 (01): 125-130. DOI: 10.3866/PKU.WHXB20091219
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- Excited State Intramolecular Proton Transfer of a Chromophore Linked to Benzotriazole Derivatives
- XU Xiao-Fang, GAO Fang, LI Hong-Ru, ZHANG Sheng-Tao
- This paper presents ab initio and density functional theory (DFT) calculations on the excited state intramolecular proto...
- 2010, 26 (01): 131-140. DOI: 10.3866/PKU.WHXB20100118
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- Intramolecular Proton Transfer Reaction and Solvent Effects in 2-(3-Mercapto-2-pyridyl)benzimidazole
- PENG Hong-Liang, YU Xian-Yong, YI Ping-Gui, WANG Zhao-Xu, LI Xiao-Fang, WANG Tao, ZHOU Ji-Ming
- 2010, 26 (01): 141-148. DOI: 10.3866/PKU.WHXB20100130
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- cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube
- WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin
- Molecular structures, electronic spectra, and the thermal trans-cis isomerization of azobezene (AB) confined inside an a...
- 2010, 26 (01): 149-154. DOI: 10.3866/PKU.WHXB20091223
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- CO and H Adsorption on Pt/WC(0001) Surface
- MA Chun-An, LIU Ting, CHEN Li-Tao
- Density functional theory (DFT) calculations and periodic slab models were used to investigate the geometrical structure...
- 2010, 26 (01): 155-162. DOI: 10.3866/PKU.WHXB20091224
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- Electrochemical Dissolution Trends of Pb-Containing Al Alloy Surfaces
- LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan
- A simplified slab model was used to evaluate the effect of Pb content at the Al(100) surface on the chemical potentials ...
- 2010, 26 (01): 163-168. DOI: 10.3866/PKU.WHXB20100133
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- Density Profile and Solvation Force for Hyperbranched Polymerization Fluids Confined in Parallel Plates
- SONG Jian-Min, LIU Dong-Zhou, WANG Yun-Ming, LIU Li-Fang, KANG Yan-Shuang, WANG Bao-Zhu, ZHU Ling-Xin, LIU Shu-Hua
- Within the framework of density functional theory (DFT), a free energy function was formulated in terms of modified fund...
- 2010, 26 (01): 169-174. DOI: 10.3866/PKU.WHXB20100109
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- Supermolecular Interactions in Magnesium-Tin Layered Double Hydroxides
- YAO Ping, NI Zhe-Ming, XU Qian, MAO Jiang-Hong, LIU Xiao-Ming, WANG Qiao-Qiao
- We proposed a periodic interaction model for the magnesium-tin layered double hydroxides, Mg3Sn-LDHs-yH2O. Based on dens...
- 2010, 26 (01): 175-182. DOI: 10.3866/PKU.WHXB20100111
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- Direct Ab initio Dynamics on the Reaction o fMethanethiol and Hydrogen Atom
- WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao
- We studied the reaction of CH3SH+H theoretically using a dual-level direct dynamics method. Three reaction channels: two...
- 2010, 26 (01): 183-187. DOI: 10.3866/PKU.WHXB20100132
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- Neural Network Approach for a New B3LYP Functional with an Enlarged Training Set
- ZHANG Jia-Hu, WANG Xiu-Jun
- A neural network approach was used to correct three parameters (a0, ax, and ac) in the B3LYP method for constructing a n...
- 2010, 26 (01): 188-192. DOI: 10.3866/PKU.WHXB20100116
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- Mathematical Model for Retention Indices, Chiral Index and Electrotopological State Indices for AtomTypes of Chiral Organic Acids
- FENG Chang-Jun
- Based on the order rule for substituents on a chiral carbon atom, a novel structural parameter, the molecular chiral ind...
- 2010, 26 (01): 193-198. DOI: 10.3866/PKU.WHXB20100123
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BIOPHYSICAL CHEMISTRY
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- Targets of Danshen’s Active Components for Activating Blood Circulation Activities
- LIU Hai-Bo, XU Jun, PENG Yong, ZHOU Jia-Ju, XIAO Pei-Gen
- The active components in salvia miltiorrhiza bunge (danshen) include danshensu, labiatenic acid, and tanshinone, and the...
- 2010, 26 (01): 199-205. DOI: 10.3866/PKU.WHXB20091222
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- Molecular Docking and Molecular Dynamics Simulations of Fentanyl Analogs Binding to μ-Opioid Receptors
- LI Bo, LIU Ming, HU Wen-Xiang
- We performed molecular docking andmolecular dynamics (MD) simulations to investigate the interactions between fentanyl a...
- 2010, 26 (01): 206-214. DOI: 10.3866/PKU.WHXB20100117
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- Inhibitory Kinetics of a Trifluoromethyl-Containing 1,2,3-Triazole Derivative on Mushroom Tyrosinase Activity
- LI Shu-Bai, NIE Hua-Li, ZHANG Hai-Tao, XUE Yong, CHRIS Branford White, ZHU Li-Min
- In this study, we demonstrate that the trifluoromethyl-containing 1,2,3-triazole derivative (TF-TZ) inhibits mushr...
- 2010, 26 (01): 215-220. DOI: 10.3866/PKU.WHXB20100115
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- Comparison between Psoralen and Isopsoralen Binding to Human Serum Albumin
- HE Wen-Ying, YAO Xiao-Jun, HU Zhi-De, CHEN Guang-Ying
- Two active components (psoralen and isopsoralen) of Chinese herbs having similar structures were studied. A combination ...
- 2010, 26 (01): 221-229. DOI: 10.3866/PKU.WHXB20100107
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PHYSICAL CHEMISTRY OF MATERIALS
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- Preparation and Electrical Memory Characteristics of Potassium Thiocyanate Argentite Composite Films
- JI Xin, DONG Yuan-Wei, XU Wei
- The vacuum thermal evaporation of KSCN onto the surface of a Ag electrode results in a AgK2(SCN)3 composite film through...
- 2010, 26 (01): 230-236. DOI: 10.3866/PKU.WHXB20100138
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- Electrodeposition of Pd-Ag Alloy Nanoparticle Chains on Carbon Fibers and Their Hydrogen Sensing Properties
- ZHOU Bao-Ping, YU Gang, OUYANG Yue-Jun, SI Wei-Wei, QIAO Li-Jie
- Pd-Ag alloy nanoparticle chains were fabricated on carbon fibers using three-pulse electrodeposition method. Pd-Ag alloy...
- 2010, 26 (01): 237-243. DOI: 10.3866/PKU.WHXB20091221
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- Synthesis and Optoelectrochemical Properties of ZnS:Co Semiconductor Quantum Dots
- YANG Xu, ZHOU Hong, SHEN Bin, ZHANG Ling
- Co2+ doped ZnS semiconductor quantum dots (QDs) were synthesized in an aqueous solution at 70 ℃ using citric acid (CA) o...
- 2010, 26 (01): 244-248. DOI: 10.3866/PKU.WHXB20100124
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- Preparation and Field-Effect Property of Solution-Processed Multilayer Zinc Oxide
- WANG Xiao-Yan, DONG Gui-Fang, QIAO Juan, WANG Li-Duo, QIU Yong
- In this paper, we describe multilayer ZnOthin films prepared by spin-coating precursor solutions of different concentrat...
- 2010, 26 (01): 249-252. DOI: 10.3866/PKU.WHXB20100101
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- Annealing Time Dependence of Morphology and Structure of Epitaxial Graphene on 6H-SiC(0001) Surface
- TANG Jun, LIU Zhong-Liang, KANG Chao-Yang, YAN Wen-Sheng, XU Peng-Shou, PAN Hai-Bin, WEI Shi-Qiang, GAO Yu-Qiang, XU Xian-Gang
- Epitaxial graphene layers were successfully grown onto Si-terminated 6H-SiC(0001) substrates by thermal annealing using ...
- 2010, 26 (01): 253-258. DOI: 10.3866/PKU.WHXB20100108
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- Assembly, Structure and Properties of Acid Orange 7-Pillared Zn/Al Hydrotalcite
- HE Shu-Heng, PU Min, LI Jun-Nan, HE Jing, EVANS David G.
- Acid orange 7 (AO7)-pillared Zn/Al layered double hydroxides (Zn/Al-AO7 LDHs) were successfully synthesized using the co...
- 2010, 26 (01): 259-264. DOI: 10.3866/PKU.WHXB20100122
