Table of Contents

• Cover and Table of Contents for Vol.30 No. 11
• Acta Phys. -Chim. Sin. 2014, 30 (11), 0.

• 1419Abstract/Metrics
• 1447 PDF(10926KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• EXAFS Study of the Structure of Amorphous Nickel Borate
• LIU Hong-Yan, FANG Chun-Hui, FANG Yan, ZHOU Yong-Quan, ZHU Fa-Yan, GE Hai-Wen, YANG Zi-Xiang, TANG Yu-Ling
• In this work, two amorphous hydrated nickel borates were synthesized with nickel chloride hexahydrate and borax as react...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 1979-1986. DOI: 10.3866/PKU.WHXB201409251

• 3517Abstract/Metrics
• 1481 PDF(972KB)

• Influence of Photoinduced Electron Transfer on the Ground-State Molecular Structure of Rhodamine 6G Determined by Nonresonance Raman Spectroscopy
• JIANG Li-Lin
• Changes of the ground-state molecular structure of rhodamine 6G (Rh6G+) in pure electron donor solvent N,N-diethylanilin...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 1987-1992. DOI: 10.3866/PKU.WHXB201409252

• 3612Abstract/Metrics
• 1345 PDF(963KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution
• SU Ya-Qiong, WU De-Yin, TIAN Zhong-Qun
• Raman spectroscopy combined with density functional theory (DFT) calculations provides information at the molecular leve...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 1993-1999. DOI: 10.3866/PKU.WHXB201409011

• 4092Abstract/Metrics
• 1427 PDF(856KB)

• Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes
• PENG Xuan
• Grand canonical ensemble Monte Carlo (GCMC) simulations were performed to investigate the purification of benzene from a...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2000-2008. DOI: 10.3866/PKU.WHXB201408291

• 3888Abstract/Metrics
• Supporting Info
• 1424 PDF(3130KB)

• A Kinetic Monte Carlo Simulation on Forced Oscillations of Methane Partial Oxidation
• REN Xiu-Bin, ZHOU An-Ning, ZHANGJie-Bing
• To control the kinetic oscillations for the purpose of obtaining a high conversion rate, external forcing of methane oxi...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2009-2014. DOI: 10.3866/PKU.WHXB201409091

• 2959Abstract/Metrics
• 1011 PDF(1137KB)

• Molecular Dynamics Simulation of the Deformation Behavior of Ag Nanowires with Different Twin Boundary Density under Tension Loading
• SUN Qian, YANG Xiong-Bo, GAO Ya-Jun, ZHAO Jian-Wei
• The deformation mechanisms and mechanical tensile behavior of Ag nanowires containing different densities of parallel tw...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2015-2023. DOI: 10.3866/PKU.WHXB201409101

• 3426Abstract/Metrics
• 1921 PDF(1776KB)

• Microscopic Physical and Chemical Responses of Slip Systems in the β-HMX Single Crystal under Low Pressure and Long Pulse Loading
• SONG Hua-Jie, ZHOU Ting-Ting, HUANG Feng-Lei, HONG Tao
• From the viewpoint of the elastic-plastic microscopic mechanisms of explosives, we investigated the microscopic physical...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2024-2034. DOI: 10.3866/PKU.WHXB201409192

• 3288Abstract/Metrics
• Supporting Info
• 1311 PDF(3588KB)

• Multiscale Simulation Strategy for Preparing Polyurethane
• SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong
• A multiscale simulation strategy was designed based on the features of polyurethane. With this strategy, we investigated...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2035-2042. DOI: 10.3866/PKU.WHXB201409111

• 3620Abstract/Metrics
• 1458 PDF(863KB)

• Simulation on the Hydrogen Storage Properties of New Doping Porous Aromatic Frameworks
• WU Xuan-Jun, ZHAO Peng, FANG Ji-Min, WANG Jie, LIU Bao-Shun, CAI Wei-Quan
• Several new porous aromatic frameworks (PAFs) were designed by Li doping or B substitution based on the PAF-301 molecula...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2043-2054. DOI: 10.3866/PKU.WHXB201409222

• 3900Abstract/Metrics
• Supporting Info
• 1641 PDF(6819KB)

• Hirshfeld Charge as a Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen-Containing Systems
• ZHOU Xia-Yu, RONG Chun-Ying, LU Tian, LIU Shu-Bin
• To accurately predict the capability and possible reaction site for atoms in molecules to donate or accept electrons in ...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2055-2062. DOI: 10.3866/PKU.WHXB201409193

• 7532Abstract/Metrics
• 3336 PDF(800KB)

• Density Functional Theory Study of Thiophene Hydrodesulfurization on γ-Mo₂N(100) Surface
• XU Kun, FENG Jie, CHU Qi, ZHANG Li-Li, LI Wen-Ying
• The hydrodesulfurization (HDS) of thiophene on an γ-Mo2N(100) surface was investigated by density functional theor...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2063-2070. DOI: 10.3866/PKU.WHXB201409221

• 3791Abstract/Metrics
• 1406 PDF(1222KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Experimental Investigation of Electrochemical Impedance Spectroscopy of Electrical Double Layer Capacitor
• SUN Xian-Zhong, HUANG Bo, ZHANG Xiong, ZHANG Da-Cheng, ZHANG Hai-Tao, MA Yan-Wei
• Electrochemical impedance spectroscopy (EIS) is a very useful technique for studying electrochemical behavior. The ideal...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2071-2076. DOI: 10.3866/PKU.WHXB201408292

• 5850Abstract/Metrics
• 2149 PDF(930KB)

• Effect of the Hydrothermal Reaction Temperature on Three-Dimensional Reduced Graphene Oxide's Appearance, Structure and Super Capacitor Performance
• WANG Jian-De, PENG Tong-Jiang, SUN Hong-Juan, HOU Yun-Dan
• Three-dimensional reduction of graphene oxide with a series of different degrees of reduction was performed by the hydro...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2077-2084. DOI: 10.3866/PKU.WHXB201409152

• 5429Abstract/Metrics
• 3398 PDF(1241KB)

• Preparation and Electrochemical Properties of Phenobarbital Molecularly Imprinted Polymer Sensor Based on a CuO Nanoparticle-Modified Glassy Carbon Electrode
• YU Hui-Cheng, HUANG Xue-Yi, LI Hao, LEI Fu-Hou, TAN Xue-Cai, WEI Yi-Chun, WU Hai-Ying
• To improve the sensitivity of molecular imprinted electrochemical sensors, a molecularly imprinted polymer (MIP) film fo...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2085-2091. DOI: 10.3866/PKU.WHXB201409051

• 3621Abstract/Metrics
• 1402 PDF(746KB)

• Effect of Doping with Zn-Al-[V₁₀O₂₈]^6- Layered Double Hydroxide on the Properties of Hybrid Sol-Gel Coatings on the LY12 Aluminum Surface
• LI Song-Mei, YIN Xiao-Lin, LIU Jian-Hua, ZHANG You, XUE Bing
• Zn-Al-[V10O28]6- layered double hydroxide (LDH-V) as a type of corrosion inhibitor was prepared with the co-precipitatio...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2092-2100. DOI: 10.3866/PKU.WHXB201408282

• 3643Abstract/Metrics
• 1688 PDF(1380KB)

CATALYSIS AND SURFACE SCIENCE

• Photocatalytic Overall Water Splitting on Perovskite H_1.9K_0.3La_0.5Bi_0.1Ta₂O₇ with Pt/WO₃ under the Z Scheme System
• CHEN Wei, WANG Hui, CHEN Xiao-Ping, MAO Li-Qun, SHANGGUAN Wen-Feng
• Photocatalytic overall water splitting under a two-step photocatalytic (Z scheme) system was studied with layered perovs...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2101-2106. DOI: 10.3866/PKU.WHXB201408281

• 3495Abstract/Metrics
• 1364 PDF(746KB)

• Synthesis of Ag₃PO₄/BiVO₄ Composite Photocatalyst and Its Photocatalytic Degradation of Dyes under Visible Light Irradiation
• GE Ming, TAN Mian-Mian, CUI Guang-Hua
• Silver phosphate/bismuth vanadate (Ag3PO4/BiVO4) composite photocatalysts were successfully synthesized by coupling a re...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2107-2112. DOI: 10.3866/PKU.WHXB201409041

• 4082Abstract/Metrics
• Supporting Info
• 2142 PDF(1651KB)

• Hydrothermal Synthesis and Efficient Visible Light Photocatalytic Activity of Bi₂MoO₆/BiVO₄ Heterojunction
• LIN Xue, GUO Xiao-Yu, WANG Qing-Wei, CHANG Li-Min, ZHAI Hong-Ju
• A Bi2MoO6/BiVO4 photocatalyst with a heterojunction structure was synthesized by a one-pot hydrothermal method. Its crys...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2113-2120. DOI: 10.3866/PKU.WHXB201409052

• 3478Abstract/Metrics
• 2595 PDF(1198KB)

• Enhanced Visible-Light Photocatalytic Activity and Stability of Nano-Sized Ag₂CO₃ Combined with Carbon Nanotubes
• LIU Su-Qin, WANG Song, DAI Gao-Peng, LU Jun, LIU Ke
• Nano-sized Ag2CO3 and carbon nanotube (CNT) composites were fabricated by a facile chemical precipitation approach in N,...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2121-2126. DOI: 10.3866/PKU.WHXB201409191

• 3363Abstract/Metrics
• 1357 PDF(1027KB)

• Study of Ce-Cu-Co/CNTs Catalysts for the Synthesis of Higher Alcohols and Ethanol from Syngas
• HAN Tao, HUANG Wei, WANG Xiao-Dong, TANG Yu, LIU Shuang-Qiang, YOU Xiang-Xuan
• A series of Ce-Cu-Co/carbon nanotubes (CNTs) catalysts with different Ce contents were prepared by co-impregnation, and ...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2127-2133. DOI: 10.3866/PKU.WHXB201409121

• 4203Abstract/Metrics
• 1736 PDF(863KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Primary Photochemical Properties of Difloxacin in Neutral Aqueous Solution
• LI Hai-Xia, ZHOU Bao-Chang, LIU Yan-Cheng, TANG Rui-Zhi, ZHANG Peng, LI Jing-Ye, WANG Wen-Feng
• The photochemical properties of difloxacin (DFX) were investigated in neutral aqueous solution. DFX aqueous solution sho...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2134-2141. DOI: 10.3866/PKU.WHXB201409161

• 3321Abstract/Metrics
• 1160 PDF(1183KB)

BIOPHYSICAL CHEMISTRY

• Effect of Kolavenic Acid on the Structure of Human Serum Albumin
• HE Wen-Ying, YAO Xiao-Jun, HUA Ying-Jie, HUANG Guo-Lei, WU Xiu-Li, LI Xiao-Bao, HAN Chang-Ri, SONG Xiao-Ping
• The effect of Kolavenic acid (KA), an active component isolated from the genus Polyalthia, on the structure of human ser...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2142-2148. DOI: 10.3866/PKU.WHXB201409253

• 3391Abstract/Metrics
• 1301 PDF(1122KB)

• Lysozyme Protein Adsorbed on Antifouling Polymer Film Surface
• HU Li-Mei, LIN Cun-Guo, WANG Li, YUAN Shi-Ling
• Molecular dynamics simulations were used to compare the adsorption behavior of lysozyme on two typical antifouling polym...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2149-2156. DOI: 10.3866/PKU.WHXB201409021

• 3477Abstract/Metrics
• 1663 PDF(1130KB)

• Quantitative Structure-Activity Relationship and Virtual Screening of ω-Conotoxins
• DING Jun-Jie, DING Xiao-Qin, LI Da-Yu, PAN Li, CHEN Ji-Sheng
• ω-Conotoxins are active peptides composed of 24-31 amino acids isolated from venomous marine predatory cone snails...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2157-2167. DOI: 10.3866/PKU.WHXB201409171

• 3186Abstract/Metrics
• 1457 PDF(2438KB)

• Adsorption Characteristics of Bovine Serum Albumin on Cationic Grafted Particles QPDMAEMA/SiO₂ with Brush Structure
• SHI Nan, GAO Bao-Jiao, YANG Qing
• Cationic grafted particles with a brush structure were prepared with micron-sized silica gel particles as a matrix via g...
• Acta Phys. -Chim. Sin. 2014, 30 (11), 2168-2176. DOI: 10.3866/PKU.WHXB201409151

• 3370Abstract/Metrics
• 1979 PDF(1269KB)