Table of Contents

• Table of Contents for Vol.26 No. 01
• Acta Phys. -Chim. Sin. 2010, 26 (01), 0.

• 2782Abstract/Metrics
• 2327 PDF(3633KB)

THERMODYNAMICS,THERMOCHEMISTRY AND SOLUTION CHEMISTRY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 1-6. DOI: 10.3866/PKU.WHXB20100143

• 8485Abstract/Metrics
• 3464 PDF(230KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 7-12. DOI: 10.3866/PKU.WHXB20100120

• 8270Abstract/Metrics
• 3424 PDF(267KB)

• 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 ...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 13-17. DOI: 10.3866/PKU.WHXB20100106

• 8263Abstract/Metrics
• 3638 PDF(248KB)

CHEMICAL KINETICS AND MOLECULE DYNAMICS

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 18-22. DOI: 10.3866/PKU.WHXB20100119

• 7606Abstract/Metrics
• 2784 PDF(228KB)

• 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)...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 23-28. DOI: 10.3866/PKU.WHXB20091216

• 7627Abstract/Metrics
• 2389 PDF(961KB)

ELECTROCHEMISTRY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 29-33. DOI: 10.3866/PKU.WHXB20100102

• 7624Abstract/Metrics
• 3008 PDF(968KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 34-38. DOI: 10.3866/PKU.WHXB20100134

• 7867Abstract/Metrics
• 2296 PDF(852KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 39-46. DOI: 10.3866/PKU.WHXB20100142

• 7595Abstract/Metrics
• 2484 PDF(2600KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 47-50. DOI: 10.3866/PKU.WHXB20100105

• 9976Abstract/Metrics
• 3894 PDF(216KB)

• Electrochemical Performance of LiNi_0.5Mn_0.5O₂ 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 51-56. DOI: 10.3866/PKU.WHXB20100112

• 8604Abstract/Metrics
• 4858 PDF(1772KB)

COLLOID AND INTERFACE CHEMISTRY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 57-65. DOI: 10.3866/PKU.WHXB20100126

• 6980Abstract/Metrics
• 3522 PDF(4136KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 66-72. DOI: 10.3866/PKU.WHXB20100137

• 6499Abstract/Metrics
• 2320 PDF(692KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 73-78. DOI: 10.3866/PKU.WHXB20100104

• 7638Abstract/Metrics
• 2749 PDF(384KB)

CATALYSIS AND SURFACE STRUCTURE

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 79-86. DOI: 10.3866/PKU.WHXB20100131

• 7196Abstract/Metrics
• 4382 PDF(2186KB)

PHOTOCHEMISTRY AND SPECTROSCOPY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 87-93. DOI: 10.3866/PKU.WHXB20091225

• 7949Abstract/Metrics
• 3235 PDF(1713KB)

• 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 ...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 94-98. DOI: 10.3866/PKU.WHXB20100135

• 6767Abstract/Metrics
• 2067 PDF(348KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 99-109. DOI: 10.3866/PKU.WHXB20100113

• 5701Abstract/Metrics
• 1789 PDF(258KB)

QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 110-114. DOI: 10.3866/PKU.WHXB20100103

• 7647Abstract/Metrics
• 3312 PDF(1028KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 115-119. DOI: 10.3866/PKU.WHXB20100127

• 8103Abstract/Metrics
• 2756 PDF(871KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 120-124. DOI: 10.3866/PKU.WHXB20091220

• 6370Abstract/Metrics
• 1921 PDF(446KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 125-130. DOI: 10.3866/PKU.WHXB20091219

• 6465Abstract/Metrics
• 2175 PDF(1004KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 131-140. DOI: 10.3866/PKU.WHXB20100118

• 7246Abstract/Metrics
• 2754 PDF(2145KB)

• 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
• Acta Phys. -Chim. Sin. 2010, 26 (01), 141-148. DOI: 10.3866/PKU.WHXB20100130

• 6951Abstract/Metrics
• 2353 PDF(1031KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 149-154. DOI: 10.3866/PKU.WHXB20091223

• 8193Abstract/Metrics
• 3079 PDF(1960KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 155-162. DOI: 10.3866/PKU.WHXB20091224

• 7490Abstract/Metrics
• 3801 PDF(2222KB)

• 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 ...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 163-168. DOI: 10.3866/PKU.WHXB20100133

• 7225Abstract/Metrics
• 2628 PDF(843KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 169-174. DOI: 10.3866/PKU.WHXB20100109

• 7807Abstract/Metrics
• 1887 PDF(524KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 175-182. DOI: 10.3866/PKU.WHXB20100111

• 7523Abstract/Metrics
• 2155 PDF(1519KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 183-187. DOI: 10.3866/PKU.WHXB20100132

• 6984Abstract/Metrics
• 2131 PDF(693KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 188-192. DOI: 10.3866/PKU.WHXB20100116

• 7268Abstract/Metrics
• 2723 PDF(841KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 193-198. DOI: 10.3866/PKU.WHXB20100123

• 6625Abstract/Metrics
• 2009 PDF(207KB)

BIOPHYSICAL CHEMISTRY

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 199-205. DOI: 10.3866/PKU.WHXB20091222

• 7362Abstract/Metrics
• 2857 PDF(1418KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 206-214. DOI: 10.3866/PKU.WHXB20100117

• 8024Abstract/Metrics
• 3865 PDF(1408KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 215-220. DOI: 10.3866/PKU.WHXB20100115

• 7780Abstract/Metrics
• 2131 PDF(219KB)

• 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 ...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 221-229. DOI: 10.3866/PKU.WHXB20100107

• 6078Abstract/Metrics
• 2664 PDF(2308KB)

PHYSICAL CHEMISTRY OF MATERIALS

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 230-236. DOI: 10.3866/PKU.WHXB20100138

• 6658Abstract/Metrics
• 2954 PDF(577KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 237-243. DOI: 10.3866/PKU.WHXB20091221

• 6106Abstract/Metrics
• 2848 PDF(3538KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 244-248. DOI: 10.3866/PKU.WHXB20100124

• 9268Abstract/Metrics
• 3224 PDF(856KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 249-252. DOI: 10.3866/PKU.WHXB20100101

• 6808Abstract/Metrics
• 2378 PDF(1048KB)

• 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 ...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 253-258. DOI: 10.3866/PKU.WHXB20100108

• 7902Abstract/Metrics
• 4197 PDF(1144KB)

• 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...
• Acta Phys. -Chim. Sin. 2010, 26 (01), 259-264. DOI: 10.3866/PKU.WHXB20100122

• 7762Abstract/Metrics
• 2845 PDF(697KB)