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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2016,Vol.32>> Issue(11)>> 2709-2716     doi: 10.3866/PKU.WHXB201609132         中文摘要
An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions
HE Yu1,2, WANG Yi-Bo1,2
1 Key Laboratory of High Performance Computational Chemistry, Guiyang 550025, P. R. China;
2 Network and Information Center of Guizhou University, Guiyang 550025, P. R. China
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Austin-Petersson-Frisch (APF) is a new hybrid density functional method that combines B3PW91 and PBE0. APF-D provides an additional empirical dispersion correction method based on a spherical atom model (SAM), which is different from the Grimme's empirical dispersion correction method. APF-D accurately describes the binding energy and the potential energy surfaces of complexes of noble gas atoms and small hydrocarbon dimers. However, APF-D is not accepted as a standard method to study intermolecular interactions because the results often show a large deviation from the normal range when using the APF-D method to calculate the binding energy of hydrogen bonded complexes, C-H…π and ππ interactions. Our research identified that such a deviation arises from some long-range dispersion that has been double counted by the APF function and the SAM dispersion correction. Therefore, we propose an improved APF-D method, termed APF-D*. By taking advantage of ζ, which is independent of SAM dispersion, we were able to solve effectively the problem of excessive dispersion compensation in APF-D. By comparing the results from S66 and L7 benchmark sets, we find that APF-D* greatly improved the precision of calculations over the traditional APF-D method. The overall accuracy of APF-D* was found to be comparable to or better than current leading DFT methods, such as B3LYP-D3 and ωB97X-D. However, both B3LYP-D3 and ωB97X-D have a much larger computational cost than APF-D*. We believe that APF-D* is a better method to calculate of the intermolecular energy of large molecules.



Keywords: DFT-D   APF functional   SAM dispersion correction  
Received: 2016-07-11 Accepted: 2016-09-12 Publication Date (Web): 2016-09-13
Corresponding Authors: WANG Yi-Bo Email: ybw@gzu.edu.cn

Fund: The project was supported by the Natural Science Foundation of Guizhou Province, China (20082116).

Cite this article: HE Yu, WANG Yi-Bo. An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions[J]. Acta Phys. -Chim. Sin., 2016,32 (11): 2709-2716.    doi: 10.3866/PKU.WHXB201609132

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76. YANG Wei, LI Xiao-Lei, WANG Chang-Sheng.Dependence of the Many-Body Interaction Strength in Water Clusters (H2O)n on the Water-Water Distance[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2285-2293
77. YANG Wen-Jing, ZHANG Yu-Jin, WANG Chuan-Kui.Optical Properties and Responsive Mechanism of 4-Amino-1,8-Naphthalimide-Based Two-Photon Fluorescent Probe for Sensing Hydrogen Sulfide[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2303-2309
78. ZHONG Jing-Rong, SHAO Lang, YU Chun-Rong, REN Yi-Ming.in-situ FT-IR Study of Hydrolyzation Reaction at Ambient Temperature and Thermal Transformation Behaviors of UF4/KBr in Air[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2251-2258
79. FENG Qiu-Xia, YU Peng, WANG Jing, LI Xiao-Gan.Preparation of Y-Doped ZnO Nanofibers and Sensing Mechanism of the Gas Sensors[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2405-2412
80. ZHANG Hui, ZENG Li-Li, WANG Yue-Kui, CAO Shi, GUO Dong, LI Dan, FANG Xue-Ming, LIN Li-Rong.Correlation between ECD Spectra and the Absolute Configurations of Chiral Salen-Ni(Ⅱ) Complexes: a Fingerprint Role of the First ECD Band in the Visible Region[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2229-2250
81. FAN Zhi-Hui, CHEN Fei-Wu.Computation of Electron Affinities with the Second Order Multireference Perturbation Theory[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2064-2076
82. DAI Wei, CHEN Liu-Yang, ZHENG Li-Min, YANG Ming-Hui.Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H3[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2077-2082
83. WANG Kun, LIU Juan-Fang, CHEN Qing-Hua.Molecular Dynamics Simulation of Pd Clusters Deposited on Pd/Ag Substrates[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2091-2098
84. LIU Shu-Bin, RONG Chun-Ying, WU Ze-Min, LU Tian.Rényi Entropy, Tsallis Entropy and Onicescu Information Energy in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2057-2063
85. LI Jing, CHEN Li-Zhen, WANG Jian-Long, LAN Guan-Chao, HOU Huan, LI Man.Crystal Structure and Thermal Decomposition Kinetics of Byproduct of Synthesis of RDX: 3,5-Dinitro-1-oxygen-3,5-diazacyclohexane[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2049-2056
86. SHAO Yan, OUYANG Fang-Ping, PENG Sheng-Lin, LIU Qi, JIA Zhi-An, ZOU Hui.First-Principles Calculations of Electronic Properties of Defective Armchair MoS2 Nanoribbons[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2083-2090
87. LIU Hai-Chun, LU Shuai, RAN Ting, ZHANG Yan-Min, XU Jin-Xing, XIONG Xiao, XU An-Yang, LU Tao, CHEN Ya-Dong.Accurate Activity Predictions of B-Raf Type II Inhibitors via Molecular Docking and QSAR Methods[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2191-2206
88. SUN Yin-Lu, GAO Ya-Jun, SUN Qian, ZHAO Jian-Wei.Simulation of Tensile Deformation of Twin Silver Nanowires Based on Molecular Dynamics[J]. Acta Phys. -Chim. Sin., 2015,31(10): 1880-1887
89. DENG Shu-Fen, HUANG Wei, ZHANG Ji-Fang, LIN Ling, HE Jia-Wei, BIAN Xun-Tao, CHEN Wen-Kai, SUN Jian-Jun.Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(10): 1872-1879
90. CHEN Rong, ZHOU Wo-Hua, WU Zi-Wen, XU Xuan, XU Zhi-Guang.Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni3(L)4(NCS)2] (L = dpa-, mpta-, mdpa-, mppa-)[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1683-1689
91. CUI Ying-Na, YIN Jing-Mei, JIA Ying-Ping, LI Shen-Min.Experimental and Density Functional Theoretical Studies on the Spectra of N,N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1647-1654
92. WANG Zhi-Gang, ZENG Xiang-Ming, ZHANG Yang, HUANG Rao, WEN Yu-Hua.First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1677-1682
93. LI Wei, ZHANG Jing, QI Chuan-Song.Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1690-1698
94. WANG Xiao-Feng, ZUO Guo-Fang, LI Zhi-Feng, LI Hui-Xue.Theoretical Study of the Phosphorescence Spectrum of Tris(2-phenylpyridine)iridium Using the Displaced Harmonic Oscillator Model[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1667-1676
95. ZENG Xiao-Lan, WANG Yan.Mechanism and Regioselectivity of Addition Reactions of CH3OH to Germasilenes[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1699-1707
96. HE Bing, LUO Yong, LI Bing-Ke, XUE Ying, YU Luo-Ting, QIU Xiao-Long, YANG Teng-Kuei.Predicting and Virtually Screening Breast Cancer Targeting Protein HEC1 Inhibitors by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1795-1802
97. WU Shao-Gui, GAO Xiao-Tong, LI Quan, LIAO Jie, XU Cheng-Gang.F1-ATPase Stabilizes and Positions Adenosine Triphosphate Revealed by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1803-1809
98. CHEN Fei-Wu, LU Tian, WU Zhao.Surface Absorption of a Solution at Equilibrium[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1499-1503
99. BAI Mei-Lin, WANG Ming-Lang, HOU Shi-Min.Theoretical Investigation of the Transition Voltages of Cu-Vacuum-Cu Tunneling Junctions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1474-1482
100. HOU Li-Mei, WEN Zhi, LI Yin-Xiang, HU Hua-You, KAN Yu-He, SU Zhong-Min.Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1504-1512
101. MA Yong, WANG Guang-Wei, SUN Shao-Tao, SONG Xiu-Neng.First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1483-1488
102. ZENG Ling-Xiao, LI Xin-Ran, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Comparison of the Selectivity of Human Adenosine Receptor Antagonists Based on Structure and Pharmacophore Features[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1584-1596
103. ZHAO Meng-Yao, YANG Xue-Ping, YANG Xiao-Ning.Molecular Dynamics Simulation of Water Molecules in Confined Slit Pores of Graphene[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1489-1498
104. ZHANG Qiang, CHENG Cheng, ZHANG Xia, ZHAO Dong-Xia.Jump Rotational Mechanism of Ammonium Ion in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1461-1467
105. YANG Fan, YU Peng-Yun, ZHAO Juan, ZHAO Yan, WANG Jian-Ping.Intermolecular Hydrogen Bonding Structural Dynamics in Ethylene Glycol by Femtosecond Nonlinear Infrared Spectroscopy[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1275-1282
106. LIU Yi-Liang, HUA Ya-Wen, JIANG Gang, CHEN Jun.A Dramatic Influence of Ti Atom on the Electronic Structures of (Al16Ti)n± (n=0?3) Ionic Clusters and Their Interaction with H2O Molecules[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1315-1322
107. DING Wan-Jian, FANG Wei-Hai, CHAI Zhi-Fang, WANG Dong-Qi.Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1283-1301
108. YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu.First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1302-1308
109. HUA Shu-Gui, JIN Hao, OUYANG Yong-Zhong.Contribution of Non-Covalent Interactions to the Gas-Phase Stability of the Double-Helix of B-DNA: A Density Functional Theory Study with GEBF Approach[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1309-1314
110. DING Dan-Dan, XU Xuan, WU Zi-Wen, ZHOU Wo-Hua, CHEN Rong, XU Zhi-Guang.Coordination Structures of Metal String Complexes (n, m)[Cr3(PhPyF)4Cl2](n=2, 3, 4; m=2, 1, 0) and Relationship with External Electric Field[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1323-1330
111. TU Zhe-Yan, WANG Wen-Liang.Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1054-1058
112. WANG Li, JI Shan, CHEN Qi-Bin, LIU Hong-Lai.Structural Transition of Poly(L-lactic acid) Film Induced by Compression at Air/Water Interface[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1162-1168
113. ZHAO Jun-Feng, SUN Xiao-Li, LI Ji-Lai, HUANG Xu-Ri.Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1077-1085
114. ZHANG Xiao-Hui, XU Zhi-Guang, GONG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang.Stability of trans-Dioxo Manganese(V) Corrole Complex[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1069-1076
115. WANG Ying, YI Hai-Bo, LI Hui-Ji, DAI Qian, CAO Zhi-Wei, LU Yang.Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1035-1044
116. BIAN Jiang-Yu, YUE Shu-Mei, ZHANG Min, ZHANG Jing-Ping.Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1086-1092
117. LI Min-Jie, DIAO Ling, KOU Li, LI Zhong-Gao, LU Wen-Cong.Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1007-1014
118. QI Qiang, HUANG Mengbing, ZHANG Hai-Bin, SHI Li-Qun.Investigation of Helium Diffusion Behavior in Ti3SiC2 by 3He (d, p) 4He Nuclear Reaction[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 54-58
119. PAN Jia-Ye.Thermodynamic Calculations for UO2 Powder Fabrication by a Dry Conversion Process[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 19-24
120. AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng.Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 3-13
121. LI Ru-Song, HE Bin, LI Gang, XU Peng, LU Xin-Cheng, WANG Fei.An Electronic Structure Calculation for 5f States of δ Phase Plutonium Based on the Density Functional Theory Method[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 75-80
122. CHEN Zhi-Lei, ZHANG Yong-Bin, HU Yin, LUO Li-Zhu, LIU Ke-Zhao.Influence on Surface Morphology of Uranium by Modification of Pulsed Laser Nitriding[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 111-116
123. FU Zhong-Hua, LONG Kai-Ming, LIU Xue-Mei, HAN Jun, TANG Lei.Analysis of Trace Thorium in Uranium Sample Using Isotope Dilution Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 14-18
124. ZHONG Jing-Rong, SHAO Lang, YU Chun-Rong, REN Yi-Ming.Study of Thermal Chemical Reactio[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 25-31
125. HUANG Jun, REN Qing-Bo, XU Gang, LIU Xun, MENG Da-Qiao.Numerical Optimization of Redistribution of Solute in Plutonium Metal during Zone Refining[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 69-74
126. ZHANG Hong-Liang, SHI Li-Qun, SU Ran-Ran, ZHANG Hai-Bin, CHEN De-Min.Behavior of He in Zr-Co Films[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 106-110
127. XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang.Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(5): 885-892
128. QIAN Hai-Cheng, KANWAL Shahid, JIA Qing-Zhu, WANG Qiang, JI Hui-Fen, ZHU Zhi-Chen, XIA Shu-Qian, MA Pei-Sheng.Norm Index-Based Quantitative Structure-Activity Relationship to Predict β-Cyclodextrin Complex Binding Constants[J]. Acta Phys. -Chim. Sin., 2015,31(5): 893-898
129. WANG Ruo-Xi, ZHANG Dong-Ju, LIU Cheng-Bu.Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2015,31(5): 877-884
130. BAO Jin-Xiao, WANG Xiao-Xia, WU Tong-Wei, JIA Gui-Xiao, ZHANG Yong-Fan.Stability of Doped C50 and C70 Based on Curvature and Electronic Structures[J]. Acta Phys. -Chim. Sin., 2015,31(5): 899-904
131. LI Hui-Xue, ZUO Guo-Fang, LI Zhi-Feng, WANG Xiao-Feng, ZHENG Ren-Hui.Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material[J]. Acta Phys. -Chim. Sin., 2015,31(5): 866-876
132. REN Qing-Hua, SHEN Xiao-Yan.Reaction Mechanism for the Iron-Catalyzed Biaryl Cross-Coupling of Aryl Grignard Reagents[J]. Acta Phys. -Chim. Sin., 2015,31(5): 852-858
133. WANG Meng, PAN Xu, DAI Song-Yuan, CHEN Jian.Influence of Intermolecular Interactions on the Mesogenic Properties of Imidazolium Salts[J]. Acta Phys. -Chim. Sin., 2015,31(4): 653-659
134. QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing.Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion[J]. Acta Phys. -Chim. Sin., 2015,31(4): 667-675
135. LIU Feng-Ming, LIU Ting-Yu, LIU Jian, LI Hai-Xin.Prediction of Native Point Defects in HfO2 Crystals Using First Principles and Thermodynamic Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(3): 441-447
136. ZHANG He, LU Jun-Rui, MU Jiang-Bei, LIU Jin-Biao, YANG Xu-Yun, WANG Mei-Jun, ZHANG Rui-Bo.Molecular Dynamics Simulation and Antibacterial Mechanism of 3MBA Derivatives as FtsZ Protein Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31(3): 566-575
137. ZHANG Xiao-Ye, XUE Bin, CHENG Ze, TAN Zhi-Cheng, SHI Quan.Low Temperature Heat Capacities of Uracil and 5-Bromouracil[J]. Acta Phys. -Chim. Sin., 2015,31(3): 412-418
138. YU Wei-Ling, ZUO Hui-Wen, LU Chun-Hai, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai.Nitrous Oxide Decomposition Catalyzed by Au19Pd and Au19Pt Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(3): 425-434
139. LIU Yu-Zhen, LI An-Yong.Theoretical Analysis of Pnicogen and Chalcogen Bonds in H2XP…SHY Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(3): 435-440
140. ZHU Yu-Feng, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua.Conformational Change Characteristics in the Intrinsically Disordered FlgM Protein from a Hyperthermophile at Two Different Temperatures[J]. Acta Phys. -Chim. Sin., 2015,31(2): 384-392
141. ZHU Chang-Li, WANG Wen-Yong, TIAN Dong-Mei, WANG Jiao, QIU Yong-Qing.Second-Order Nonlinear Optical Properties of Bis-Cyclometalated Iridium(Ⅲ) Isocyanide Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(2): 245-252
142. CAO Chao-Tun, WEI Bai-Ying, CAO Chen-Zhong.Effect of Substituents on the NMR and UV Spectra of N-(4-substituted benzylidene) Anilines and N-(4-substituted benzylidene) Cyclohexylamines[J]. Acta Phys. -Chim. Sin., 2015,31(2): 204-210
143. SUN Pan-Pan, LIU Xiang-Yu, SUN Lin, ZHANG Sheng, WEI Qing, YIN Yan, YANG Qi, CHEN San-Ping.Intermolecular Interaction Induced Multi-Polymers of Aceclofenac with Flexible Conformation: Crystal Structure, Thermostability, Solubility and DFT Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(2): 211-220
144. FANG Hong-Xia, ZHANG Qi, ZHANG Hui-Li, DU Yong, HONG Zhi.Terahertz Spectroscopic Analysis of Adenine and Fumaric Acid Cocrystals[J]. Acta Phys. -Chim. Sin., 2015,31(2): 221-226
145. HUANG Hao-Jie, XU Jiang.First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D88-Ti5Si3[J]. Acta Phys. -Chim. Sin., 2015,31(2): 253-260
146. HU Gui-Xiang, LUO Cheng-Cai, PAN Shan-Fei, JIANG Yong-Jun, ZOU Jian-Wei.Predicting Retention and Separation Factors of Chiral Diarylmethane Derivates by QSPR Models[J]. Acta Phys. -Chim. Sin., 2015,31(1): 73-82
147. ZHAO Chun-Hong, TONG Sheng-Rui, GE Mao-Fa, SUN Zheng.Electronic Structure and Photoionization Dissociation Process of FC(O)SNCO[J]. Acta Phys. -Chim. Sin., 2015,31(1): 23-31
148. WU Wei-Ke, ZHANG Yu-Zhe, LI Bin, MA Yu-Rong.Epitaxial Growth of Single-Crystalline Barium Carbonate Microcone Arrays on (104) Face of Calcite[J]. Acta Phys. -Chim. Sin., 2015,31(1): 189-198
149. LI Ling-Ling, JANIK J. Michael, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Methylation of 4-Methylbiphenyl with Methanol over H-ZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2015,31(1): 56-66
150. XU Hong, TONG Min-Man, WU Dong, XIAO Gang, YANG Qing-Yuan, LIU Da-Huan, ZHONG Chong-Li.Computational Study of Metal-Organic Frameworks for Removing H2S from Natural Gas[J]. Acta Phys. -Chim. Sin., 2015,31(1): 41-50
151. GAN Zuo-Hua, CHEN Shu-Xuan, TAN Kai.Alternative Formation Mechanismof C50Cl10 Fullerene Chloride Based on Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(1): 51-55
152. HU Song-Qing, JI Xian-Jing, FAN Zhong-Yu, ZHANG Tian-Tian, SUN Shuang-Qing.Counterion Effects on the Properties of Sulfate Surfactants at the Air/Liquid Interface by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2015,31(1): 83-89
153. ZHANG Jian, WANG Yan-Juan, HU Shao-Zheng.Effect of K+ Doping on the Band Structure and Photocatalytic Performance of Graphitic Carbon Nitride Photocatalysts[J]. Acta Phys. -Chim. Sin., 2015,31(1): 159-165
154. YIN Hai-Feng, XIANG Gong-Zhou, YUE Li, ZHANG Hong.Plasmon Excitation in Silicene Quantum Dots[J]. Acta Phys. -Chim. Sin., 2015,31(1): 67-72
155. WEI Chuan-Dong, GE Guo-Ping, LI Chun-Yan, LEI Ke-Wei, LIANG Hong-Ze, YU Gang, LIU Zhi-Wei.Crystal Structure and Photophysical Properties of an Iridium(Ⅲ) Pyrazine Complex[J]. Acta Phys. -Chim. Sin., 2015,31(1): 17-22
156. SHI Wei, ZHANG Lian-Yang, XIA Sheng-Jie, NI Zhe-Ming.Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2249-2255
157. YAO Wen-Zhi, LU Zhang-Hui, LI Si-Dian.A Comparative Ab initio Study of the Geometric and Electronic Structures of B2Au4, Al2Au4 and BAlAu4[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2233-2240
158. LUO Yun-Qing, QIU Mei, YANG Wei, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan.Configuration and Electronic Structure of W3O9 Clusters Supported on Li- and Al-Doped MgO(001) Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2224-2232
159. DENG Sheng-Wei, HAN Xia, HUANG Yong-Min, XU Shou-Hong, LIU Hong-Lai, LIN Shao-Liang.Sequential Mesoscale Approach for Determining the Effects of the Addition of a Block Copolymer Compatibilizer on the Mechanical Properties of Polymer Blends[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2241-2248
160. SU Ya-Qiong, WU De-Yin, TIAN Zhong-Qun.Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1993-1999
161. HU Li-Mei, LIN Cun-Guo, WANG Li, YUAN Shi-Ling.Lysozyme Protein Adsorbed on Antifouling Polymer Film Surface[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2149-2156
162. SUN Qian, YANG Xiong-Bo, GAO Ya-Jun, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Deformation Behavior of Ag Nanowires with Different Twin Boundary Density under Tension Loading[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2015-2023
163. SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong.Multiscale Simulation Strategy for Preparing Polyurethane[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2035-2042
164. DING Jun-Jie, DING Xiao-Qin, LI Da-Yu, PAN Li, CHEN Ji-Sheng.Quantitative Structure-Activity Relationship and Virtual Screening of ω-Conotoxins[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2157-2167
165. ZHOU Xia-Yu, RONG Chun-Ying, LU Tian, LIU Shu-Bin.Hirshfeld Charge as a Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen-Containing Systems[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2055-2062
166. XU Kun, FENG Jie, CHU Qi, ZHANG Li-Li, LI Wen-Ying.Density Functional Theory Study of Thiophene Hydrodesulfurization on γ-Mo2N(100) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2063-2070
167. WU Xuan-Jun, ZHAO Peng, FANG Ji-Min, WANG Jie, LIU Bao-Shun, CAI Wei-Quan.Simulation on the Hydrogen Storage Properties of New Doping Porous Aromatic Frameworks[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2043-2054
168. LIU Hong-Yan, FANG Chun-Hui, FANG Yan, ZHOU Yong-Quan, ZHU Fa-Yan, GE Hai-Wen, YANG Zi-Xiang, TANG Yu-Ling.EXAFS Study of the Structure of Amorphous Nickel Borate[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1979-1986
169. JIANG Li-Lin.Influence of Photoinduced Electron Transfer on the Ground-State Molecular Structure of Rhodamine 6G Determined by Nonresonance Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1987-1992
170. ZHANG Lian-Yang, SHI Wei, XIA Sheng-Jie, NI Zhe-Ming.Hydrodesulfurization Mechanisms of Thiophene Catalyzed by Au/Pd(111) Bimetallic Surfa[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1847-1854
171. LIU Huan, ZANG Na, ZHAO Fang-Yao, LIU Kun, LI Yue, RUAN Wen-Juan.Synthesis and Nonlinear Optical Properties of Porphyrin-Salen Type Homo- and Hetero-Binuclear Metal Complexes[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1801-1809
172. GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, WU Ying-Xi, HU Jun.Surface-Enhanced Raman Scattering Mechanism of Aflatoxin B2 Molecule Adsorbed on Silver Cluster[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1916-1922
173. CUI Jian-Gong, ZHANG Xia, YAN Xin, LI Jun-Shuai, HUANG Yong-Qing, REN Xiao-Min.Electronic Structure Modulation of GaAs Nanowires by Surface Modification[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1841-1846
174. YUAN Ting, SUN Xue-Li, ZHU Hua.Structures and Energetics of (p-H2)N-HCCCN Clusters[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1837-1840
175. GU Jia-Fang, CHEN Wen-Kai.Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1810-1820
176. BIAN Fu-Yong, ZHANG Ji-Wei, WANG Dan, XU Si-Chuan.Molecular Dynamics Simulation of the Permeation of Methyldopa through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1947-1956
177. LIU Fen, ZOU Jian-Wei, HU Gui-Xiang, JIANG Yong-Jun.Quantitative Structure-Property Relationship Studies on the Adsorption of Aromatic Contaminants by Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1616-1624
178. JIN Rui-Rui, YOU Ji-Guang, ZHANG Qian, LIU Dan, HU Shao-Zheng, GUI Jian-Zhou.Preparation of Fe-Doped Graphitic Carbon Nitride with Enhanced Visible-Light Photocatalytic Activity[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1706-1712
179. CHEN Ai-Min, BO Ying-Ying, SHAO Chen-Yi, WANG Jing, HU Jun.Synthesis of Single-Crystalline Cu3B2O6/CuB2O4 and Their Photocatalytic Degradation of Methylene Blue under Visible-Light Irradiation[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1713-1719
180. GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min.Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1625-1633
181. WANG Fang-Fang, CAO Zhan-Min, CHEN Jun, XING Xian-Ran.Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO3 fromFirst-Principles Calculations[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1432-1436
182. ZHOU Xiao-Ying, XI Wen-Hui, WEI Guang-Hong.Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oligomers[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1587-1596
183. CAO Xiao-Xiao, SU Yan, ZHAO Ji-Jun, LIU Chang-Ling, ZHOU Pan-Wang.Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n≤6, m≤14) in 51262 and 51264 Water Cavities by Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1437-1446
184. LIANG Yan-Ni, WANG Fan.Theoretical Studies on Low-Lying States of AuX (X=O, S)[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1447-1455
185. CHEN Lin, HOU Si-Qi, WANG Wei-Gang, TONG Sheng-Rui, PEI Ke-Mei, GE Mao-Fa.Development of a Home-Made Long Path Absorption Photometer for the Sensitive Detection of Nitrous Acid[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1408-1415
186. XIAO Xue-Chun, SHI Wei, NI Zhe-Ming.Selective Hydrogenation Mechanism of Cinnamaldehyde on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1456-1464
187. YU Da-Qi, TU Yu-Hai, LAI Lu-Hua.Molecular Interactions of Bacterial Chemoreceptor Assemblies[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1347-1353
188. HOU Na, LI Ying, WU Di, LI Zhi-Ru.Structures and Nonlinear Optical Properties of Alkali Metal-Doped t-Bu-calix[4]arene Molecules[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1223-1229
189. JIN Qin, SUN Xiao-Ling, WANG Yan-Ni, WEI Tao, WANG Chao-Jie.Computational Study on the Coordinate Systems of Proline with Cu, Cu+ and Cu2+[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1247-1258
190. BAI Shu, CHANG Ying, LIU Xiao-Juan, LIU Fu-Feng.Interactions between Trehalose and Amino Acids by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1239-1246
191. MI Chuan-Tong, LIU Guo-Ping, WANG Jia-Jia, GUO Xin-Li, WU San-Xie, YU Jin.First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1230-1238
192. XU Qiong, ZHANG Tian-Lei, Lü Wen-Bin, WANG Rui, WANG Zhi-Yin, WANG Wen-Liang, WANG Zhu-Qing.Theoretical Study on the effect of a Single Water Molecule on the H2O2+Cl Gas Reaction[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1061-1070
193. LI Yong, ZHOU Wei, DAI Zhi-Jun, CHEN Yuan, WANG Zhi-Ming, YUAN Zhe-Ming.Predicting the Protein Folding Rate Based on Sequence Feature Screening and Support Vector Regression[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1091-1098
194. YIN Hai-Feng, ZHANG Hong, YUE Li.Near-Infrared Plasmon Study on N-Doped Hexagonal Graphene Nanostructures[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1049-1054
195. SUN Xiao-Ling, JIN Qin, WANG Yan-Ni, CAI Yue-Piao, WANG Chao-Jie.Interaction and Properties of Proline-Zn2+/1+/0 Complexes[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1071-1085
196. ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, XIA Shu-Qian, MA Pei-Sheng.Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1086-1090
197. FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian.First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1055-1060
198. RUAN Lin-Wei, ZHU Yu-Jun, QIU Ling-Guang, LU Yu-Xiang.First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S8[J]. Acta Phys. -Chim. Sin., 2014,30(5): 845-854
199. ZHANG Xuan-Xuan, RAN Fen, FAN Hui-Li, KONG Ling-Bin, KANG Long.Hydrothermal Synthesis and Electrochemical Measurements of Interconnected Porous Carbon/MnO2 Composites[J]. Acta Phys. -Chim. Sin., 2014,30(5): 881-890
200. LI Yan, ZOU Lu-Yi, REN Ai-Min.Charge Transport and Fluorescence Properties of a Series of Red-Emitting Materials Based on Benzothiadiazole and Silafluorene[J]. Acta Phys. -Chim. Sin., 2014,30(5): 855-865
201. SHI Jing-Jie, CHEN Li-Ping, CHEN Wang-Hua.QSPR Models of Compound Viscosity Based on Iterative Self-Organizing Data Analysis Technique and Ant Colony Algorithm[J]. Acta Phys. -Chim. Sin., 2014,30(5): 803-810
202. WANG Juan, XIA Shu-Wei, YU Liang-Min.Adsorption Mechanism of Hydrated Pb(OH)+ on the Kaolinite (001) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(5): 829-835
203. JIANG Feng, REN Qing-Hua.Reaction Mechanism for the Ni-Catalyzed Reductive Cross-Coupling of Aryl Halides[J]. Acta Phys. -Chim. Sin., 2014,30(5): 821-828
204. FU Rong, LU Tian, CHEN Fei-Wu.Comparing Methods for Predicting the Reactive Site of Electrophilic Substitution[J]. Acta Phys. -Chim. Sin., 2014,30(4): 628-639
205. CHAI Xiao-Yan, ZHU Cai-Zhen, HE Chuan-Xin, ZHANG Guang-Zhao, LIU Jian-Hong.Modification of Microvoid Defects in Polyacrylonitrile-Based Carbon Fibers by a Liquid Oligomer of Acrylonitrile[J]. Acta Phys. -Chim. Sin., 2014,30(4): 753-760
206. JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai.Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Phys. -Chim. Sin., 2014,30(4): 654-661
207. XU Bo-Shen, ZHAO Ying, SHEN Xian-Liang, CONG Yue, YIN Xiu-Mei, WANG Xin-Peng, YUAN Qing, YU Nai-Sen, DONG Bin.Dissipative Particle Dynamics Simulation of Multicompartment Micelles Self-Assembled from a Blend of Triblock Copolymers and Diblock Copolymers in an Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2014,30(4): 646-653
208. CAI Qian, CAI Qiu-Xia, ZHUANG Gui-Lin, ZHONG Xing, WANG Xin-De, LI Xiao-Nian, WANG Jian-Guo.“External Anchoring Sites” for Noble Metal Nanowires on Deprotonated 1,3-Dipolar Cycloaddition Graphene[J]. Acta Phys. -Chim. Sin., 2014,30(4): 640-645
209. WANG Wen-Qing, ZHANG Yu-Feng, GONG Yan.Crystal Fine Structure and Optical Rotatory Angle Study on Spin Superfluidity of Intermolecular N+H…O- Hydrogen Bond Electron Cooper Pairing onto D-, L-, and DL-Valine Optical Lattices[J]. Acta Phys. -Chim. Sin., 2014,30(4): 608-622
210. TANG Wei, WANG Jing, YAO Peng-Jun, DU Hai-Ying, SUN Yan-Hui.Preparation, Characterization and Gas Sensing Mechanism of ZnO-Doped SnO2 Nanofibers[J]. Acta Phys. -Chim. Sin., 2014,30(4): 781-788
211. ZHOU Jie, LI Bo-Lin, ZHU Pei-Zhi, LU Xiao-Lin.Vibrational Activity Change of Self-Assembled Monolayers upon Chemical Attachment and Nanoscale Block Revealed by Surface Enhanced Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2014,30(4): 623-627
212. CAO Zhan-Li, WANG Zhi-Fan, YANG Ming-Li, WANG Fan.Theory Studies on Low-Lying States of Lead Chalcogenide Cations[J]. Acta Phys. -Chim. Sin., 2014,30(3): 431-438
213. AI Yi-Xin, LU Jun-Rui, XIN Chun-Wei, MU Jiang-Bei, YANG Xu-Yun, ZHANG He.Simulated Mechanism of Triclosan in Modulating the Active Site and Loop of FabI by Computer[J]. Acta Phys. -Chim. Sin., 2014,30(3): 559-568
214. LI Jin-Xia, ZHANG Cong-Jie.Structures and Properties of BX[(CH2)n]3 and BX(CH2)[CH(CH2)nCH] (X=N, P) with the [n.n.n]propellane Configuration[J]. Acta Phys. -Chim. Sin., 2014,30(3): 423-430
215. SUN Jin, LIANGWan-Zhen.Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2014,30(3): 439-445
216. WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia.Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs[J]. Acta Phys. -Chim. Sin., 2014,30(2): 257-264
217. WANG Xing, QIAN Ping, SONG Kai-Hui, ZHANG Chao, SONG Wei.Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models[J]. Acta Phys. -Chim. Sin., 2014,30(2): 241-250
218. CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo.Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals[J]. Acta Phys. -Chim. Sin., 2014,30(2): 281-288
219. GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang.Axial Coordination Behavior of Corrole Mn and MnVO Complexes with N-Based Ligands[J]. Acta Phys. -Chim. Sin., 2014,30(2): 265-272
220. ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie.Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb5Si3[J]. Acta Phys. -Chim. Sin., 2014,30(2): 289-296
221. ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji.Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors[J]. Acta Phys. -Chim. Sin., 2014,30(2): 371-381
222. LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying.CH4, CO2 and H2OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(2): 251-256
223. CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun.Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2014,30(2): 273-280
224. ZHU Yun-Cheng, WANG Er-Qiong, MA Guo-Lin, KANG Yan-Biao, ZHAO Lin-Hong, LIU Yang-Zhong.Interaction of C-Terminal Metal-Binding Domain of Copper Transport Protein with Ag+ and Hg2+[J]. Acta Phys. -Chim. Sin., 2014,30(1): 1-7
225. ZHAO Na, HU Xiao-Ling, GUAN Ping, SONG Ren-Yuan, TIAN Tian, ZHANG Xiang-Rong.Preparation of Erythromycin-Imprinted Polymeric Microspheres by Emulsion Polymerization and Their Adsorption Properties[J]. Acta Phys. -Chim. Sin., 2014,30(1): 121-128
226. ZHANG Ji-Wei, BIAN Fu-Yong, SHI Guo-Jun, XU Si-Chuan.Molecular Dynamics Simulation of Dopamine Diffusion within and Permeation through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin., 2014,30(1): 183-193
227. LI Bing-Ke, CONG Yong, TIAN Zhi-Yue, XUE Ying.Predicting and Virtually Screening the Selective Inhibitors of MMP-13 over MMP-1 by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2014,30(1): 171-182
228. CHEN Yi-Jian, LIU Teng, ZHAI Xue-Ru, XU Gui-Ying.Comparative Study on the Aggregation Behaviors of X-Shaped and Linear Block Polyethers at the Air/Water and n-Heptane/Water Interfaces[J]. Acta Phys. -Chim. Sin., 2014,30(1): 102-110
229. WU Qiu-Hua, ZHAO Peng, LIU De-Sheng.First-Principles Study of the Rectifying Properties of the Alkali-Metal-Atom-Doped BDC60 Molecule[J]. Acta Phys. -Chim. Sin., 2014,30(1): 53-58
230. RUAN Lin-Wei, QIU Ling-Guang, ZHU Yu-Jun, LU Yun-Xiang.Analysis of Electrical and Optical Properties of g-C3N4 with Carbon-Position Doping[J]. Acta Phys. -Chim. Sin., 2014,30(1): 43-52
231. ZHANG Hui, YAN Jian-Xin, WU Shu-Ting, LI Dan, WAN Shi-Gang, DING Lei, LIN Li-Rong.Further Understanding on the Measurement Methods for Solid-State Circular Dichroism Spectroscopy——Discussion on Concentration Effects[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2481-2497
232. YU Hai-Ling, ZHANG Meng-Ying, HONG Bo, CHENG Zhi Qiang, WANG Jiao, TIAN Dong-Mei, QIU Yong-Qing.Nonlinear Optical Properties of Green Fluorescent Protein Chromophore Coupled Diradicals[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2543-2550
233. WU Ren-Zhen, FANG Zhen-Xing, LIU Ping, CAO Quan-Zhen, QIU Mei, LI Yi, CHEN Wen-Kai, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of Organic DAST and DSTMS Crystal Materials[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2534-2542
234. LIU Shuai, LI Shu-Shi, LIU Dong-Jia, WANG Chang-Sheng.Site Preferences of Adenine Hydrogen Bonding to Peptide Amides[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2551-2557
235. SHAN Sheng-Sheng, YAN Chao, XU Liang.Dihedral Dynamics Analyses of the Polymorphic Properties of Zn2+-Bound Amyloid β40 (Aβ40) and β42 (Aβ42)[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2630-2638
236. LIU Yuan, LONG Mei, XIE Meng-Xia.Mechanism of Interaction between Chrysin and Different Configurations of Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2647-2654
237. WU Wei, JIANG Fang-Ming, ZENG Jian-Bang.Reconstruction of LiCoO2 Cathode Microstructure and Prediction of Effective Transport Coefficients[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2361-2370
238. ZENG Xiu-Lin, HUANG Shan-Qi-Song, JU Xue-Hai.Density Functional Theory Study of the Gas-Phase Reaction of U+ with CO2[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2308-2312
239. ZHANG Tian-Lei, WANG Wei-Na, LIU Chang, LU Na, CHEN Miao, GUO Sha, WANG Wen-Liang.Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2313-2320
240. SONG Han, WANG Na-Na, LI Yue, RUAN Wen-Juan.Synthesis, Characterization and Properties of Terminal Alkynylate Modified Salen-Type Complexes[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2300-2307
241. CAO Chong-Jiang, LIU Xiao-Geng, JU Xing-Rong, CHEN Xiao-Rong.Design, Synthesis and Characterization of Pt/Fe Bimetallic Fischer-Tropsch Catalyst[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2475-2480
242. PENG Min-Jun, LU Gui-Bin, CHEN Wang-Hua, CHEN Li-Ping, LÜ Jia-Yu.Thermal Decomposition Characteristic and Kinetics of AIBN in Aniline Solvent[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2095-2100
243. ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua.Ab Initio Molecular Dynamics Simulations of Structural Properties of Be2+ in Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2180-2186
244. XU Xian-Jin, SU Ji-Guo, LIU Bin, LI Chun-Hua, TAN Jian-Jun, ZHANG Xiao-Yi, CHEN Wei-Zu, WANG Cun-Xin.Reverse Virtual Screening on Persistent Organic Pollutants 4,4’-DDE and CB-153[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2276-2285
245. WU Xuan-Jun, ZHENG Ji, LI Jiang, CAI Wei-Quan.Molecular Simulation on Hydrogen Storage Capacities of Porous Metal Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2207-2214
246. CAO Guo-Jin, ZHENG Wei-Jun.Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2135-2147
247. WEI Jing, CHENG Wen-Dan.Nonlinear Optical Properties:Second Harmonic Generation for Aromatic Amino Acids[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2215-2220
248. CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju.Theoretical Study of Calix[4]pyrrole Complexes with Halide and AmmoniumIons[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2187-2197
249. WANG You-Juan, ZHAO Dong-Bo, RONG Chun-Ying, LIU Shu-Bin.Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters:a Density Functional Theory and Quantum Molecular Dynamics Study[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2173-2179
250. HU Rong-Zu, ZHAO Feng-Qi, GAO Hong-Xu, MA Hai-Xia, ZHANG Hai, Xu Kang-Zhen, Zhao Hong-An, YAO Er-Gang.Thermal Safety of 2,2,2-Trinitroethyl-N-nitromethyl Amine[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2071-2078
251. XUE Min, MIAO Qing, FANG Yu.Synthesis and Gelation Properties of Cholesterol-Based New Low-Molecular-Mass Gelators[J]. Acta Phys. -Chim. Sin., 2013,29(09): 2005-2012
252. YANG Le-Le, LIU Jia, LI Yue, LIU Kun, RUAN Wen-Juan.Molecular Recognition of Glycoconjugated Porphyrin with Chiral Amino Acid Methyl Ester[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1877-1885
253. HAN Na, YUAN Zhe-Ming, CHEN Yuan, DAI Zhi-Jun, WANG Zhi-Ming.Prediction of HLA-A*0201 Restricted Cytotoxic T Lymphocyte Epitopes Based on High-Dimensional Descriptor Nonlinear Screening[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1945-1953
254. WANG Wu-Gang, ZHANG Shao-Long, ZHANG Lan-Lan, WANG Yan, LIU Xiao-Ling, GONG Yan-Jun, DOU Tao.Synthesis and Characterization of Nanosheet ZSM-5 Zeolites with Different SiO2/Al2O3 Molar Ratios[J]. Acta Phys. -Chim. Sin., 2013,29(09): 2035-2040
255. WU Xiao-Min, YUAN Xiao-Hui, XUE Shu-Lei, ZHA Ling-Sheng, WANG Guang-Li, ZHANG Hai-Jun.Research Progress of the Trp-Cage Formation and Its Folding Mechanism[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1842-1850
256. GAO Zi-Feng, CHEN Hao, QI Sui-Tao, YI Chun-Hai, YANG Bo-Lun.Study of Hydrogen Adsorption on Pt and Pt-Based Bimetallic Surfaces by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1900-1906
257. FAN Xiao-Li, RAN Run-Xin, ZHANG Chao, YANG Yong-Liang.Density Functional Theory Study on the Adsorption of Dodecylthiol on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1907-1915
258. HOU Ruo-Bing, TANG Zong-Xiang, FAN You-Jun, YI Xiang-Hui, WANG Bei-Bei, SUN Yan-Li.Radicals Created fromthe Reactions of 2’-Deoxyadenosine-5’-monophosphate with Hydroxyl Radical[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1937-1944
259. NI Zhe-Ming, XIA Ming-Yu, SHI Wei, QIAN Ping-Ping.Adsorption and Decarbonylation Reaction of Furfural on Pt(111) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1916-1922
260. ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo.Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1891-1899
261. SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei.Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1931-1936
262. TAO Sha, YU Li-Juan, WU De-Yin, TIAN Zhong-Qun.Raman Spectra of Amino Wagging Vibrational Modes in p-π-Conjugated Molecules[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1609-1617
263. LV Ling-Ling, WANG Xiao-Fang, ZHU Yuan-Cheng, LIU Xin-Wen, YUAN Kun, WANG Yong-Cheng.Spin-Orbit Coupling and Zero-Field Splitting in Dioxygen Activation by Non-Heme Iron(III)[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1673-1680
264. CHEN Zheng-Jun, JIANG Qing-Lin, HE Gu, HAN Bo, GUO Li.Multicomplex-Based Pharmacophore and QSAR of Aryl-Sulfamides as Pyruvate Kinase M2 Activators[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1793-1803
265. YAO Xiao-Qiang, XU Xiang-Yu, LÜ Zhi, JIAO Kun, SONG Jia-Qing, LI Zhao-Fei, WANG Qian, YAN Li-Jun, HE Ming-Yuan.Synthesis of Plate Like Silicalite-1 with Controlled Thickness[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1809-1813
266. YANG Zhi-Xiong, YANG Jin-Xin, LIU Qi, XIE Yu-Xing, XIONG Xiang, OUYANG Fang-Ping.Electronic Structure and Edge Modification of Armchair MoS2 Nanoribbons[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1648-1654
267. ZHANG Yu-Jiao, TANG Qian, CAO Hong-Yu, ZHENG Xue-Fang.Acid-Induced Unfolding Process of Myoglobin and Its Mutant under Macromolecular Crowding Conditions[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1785-1792
268. MA Jing-Yuan, ZOU Yang, JIANG Zheng, HUANG Yu-Ying.Effect of the Ratio between Ionic Liquids [BMIM]Br and [BMIM][BF4] on the Charge Transfer of Br-[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1618-1622
269. LU Jun-Ran, LI Yi, YU Ji-Hong, LU Ying.Predicting Hypothetical Zeolite Frameworks Using Program FraGen[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1661-1665
270. HU Rong-Zu, ZHAO Feng-Qi, GAO Hong-Xu, YAO Er-Gang, ZHANG Hai, WANG Yao, Chang Xiang-Yu, ZHAO Hong-An.Method to Determine the Kinetic Parameters of the Autocatalytic Decomposition Reaction and Critical Rate of Temperature Rise of Thermal Explosion of Energetic Materials from DSC Curves[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1623-1631
271. SUN Chao, YAN Liu-Ming, YUE Bao-Hua.Improvement of Surface Structure and Enhancement of Conductivity of LiFePO4 Surface by Graphene and Graphene-Like B-C-N Coating[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1666-1672
272. ZHOU Dan-Hong, LI Miao-Miao, CUI Li-Li.Photophysical Properties and Photoinduced Electron Transfer Mechanism in a Near-IR Fluorescent Probe for Monitoring Peroxynitrite[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1453-1460
273. WANG Wen-Qing, SHEN Xin-Chun ZHANG Yu-Feng GONG Yan.Emergent Paramagnetism in D- and L-Alanine Crystals: Spin-Orbital Separation in Quasi-One-Dimensional N+H…O? Bonds[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1396-1400
274. ZHANG Xin-Zhuang, XIAO Wei, XU Xiao-Jie, WANG Zhen-Zhong, CAO Ling, SUN Lan.Study on Mechanism of the Reduning Injection on the Influenza Virus Using Network Pharmacology Method[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1415-1420
275. WEI Mei-Ju, JIA De-Qiang, CHEN Fei-Wu.Geometric Structures, Excitation Energies and Dipole Moments of the Ground and Excited States of TiO2[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1441-1452
276. XIE Hu-Jun, MOU Wang-Shu, LIN Fu-Rong, XU Jie-Hui, LEI Qun-Fang, FANG Wen-Jun.Radical Scavenging Activity of Myricetin[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1421-1432
277. LI Ling-Ling, Janik J. Michael, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Toluene Methylation with Dimethyl Carbonate or Methanol Catalyzed by H-ZSM-5[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1467-1478
278. NIE Jing, LU Zhang-Hui, YAO Jun, GUI Tian, CHEN Xiang-Shu.Structural, Electronic and Magnetic Properties of TinO2 and TinO2- (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1433-1440
279. ZHAO Shun-Sheng, ZHANG Zhao, SHI Guo-Xiang, FENG Wei-Xu, LÜ Xing-Qiang, LIU Xiang-Rong.Heterobinuclear Zn-Eu or Zn-Tb Complexes Formed from Benzimidazole Derivatives and Metal Salts: Synthesis, Structures and Photophysical Properties[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1408-1414
280. YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian.B2Au20/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1219-1224
281. WANG Chang-Sheng, LIU Peng, YU Nan.Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1173-1182
282. SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong.HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1192-1200
283. HUANG Yan, HUANG Xiao, XU Xuan.Effects of Electric Field on the Structures of Metal String Complexes M3(dpa)4Cl2 (M=Co, Rh, Ir; dpa=dipyridylamide)[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1225-1232
284. ZHAO Pei-Zhu, LI Lin-Yan, XU Sheng-Ming, ZHANG Qin.Synthesis and Structural Transformations of (Gd1-xCex)2Zr2O7+x: An Analogue for Pu Immobilization[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1168-1172
285. LI Jian-Chang, WU Jun-Zhi, ZHOU Cheng, GONG Xing.Latest Studies on Metal-Molecule-Metal Junctions[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1123-1144
286. CAO Jia, WANG Wen-Liang, GAO Lou-Jun, FU Feng.Mechanism and Thermodynamic Properties of CH3SO3 Decomposition[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1161-1167
287. LIN Yue-Xia, WANG Hong-Yan, GAO Si-Min, WU Ying-Xi, LI Ru-Hu.Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1233-1239
288. ZHAO Lei, WAN Shi-Gang, CHEN Cheng-Dong, LIN Yi-Ji, FANG Xue-Ming, ZHANG Hui.Mirror Symmetry Breaking and Absolute Configuration Correlations of Fe(III) Complexes with Achiral Substituted o-Iminobenzosemiquinonato Ligands[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1183-1191
289. LI Ming-Juan, LIU Ming-Xia, ZHENG Xu-Ming.A-Band Structural Dynamics of 1-Methylthymine[J]. Acta Phys. -Chim. Sin., 2013,29(05): 903-910
290. ZHOU He-Gen, WEN Xing-Wei, FANG Zhen-Xing, Li Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions[J]. Acta Phys. -Chim. Sin., 2013,29(05): 920-928
291. GUO Lei, HU Ge, FENG Wen-Jiang, ZHANG Sheng-Tao.Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)[J]. Acta Phys. -Chim. Sin., 2013,29(05): 929-936
292. ZHANG Bing-Bing, ZHAO Cong, WANG Xue-Song, HE Lei, DU Wei-Hong.Effects of 4-Hydroxyproline Stereochemistry on α-Conotoxin Solution Conformation[J]. Acta Phys. -Chim. Sin., 2013,29(05): 1080-1087
293. BAI Shu, LI Hao, ZHANG Lin.Standing Orientation of Lysozymes Induced by Electrostatically Repulsive Surface[J]. Acta Phys. -Chim. Sin., 2013,29(04): 849-857
294. SUN Wei-Qi, ZHANG Ji-Long, ZHENG Qing-Chuan, SUN Zhi-Wei, ZHANG Hong-Xing.Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II[J]. Acta Phys. -Chim. Sin., 2013,29(04): 843-848
295. LI Song, CHEN Shan-Jun, ZHU De-Sheng, WEI Jian-Jun.Structure and Potential Energy Function of ClF- Molecular Ion[J]. Acta Phys. -Chim. Sin., 2013,29(04): 737-744
296. SONG Fenhong, LIU Chao, ZHOU Xuan.Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle[J]. Acta Phys. -Chim. Sin., 2013,29(04): 715-722
297. YING Xiao, LI Hong-Gang, LIU Hai-Yang, WANG Hui, JI Liang-Nian.Optically Active Sum Frequency Generation of Amino Acid Molecules[J]. Acta Phys. -Chim. Sin., 2013,29(04): 731-736
298. WANG Chen, WEI Zi-Zhang, LÜ Yong-Kang, XING Bin, WANG Gui-Chang.Theoretical Investigation of Structure-Sensitivity of Styrene Epoxidation on Ag(111) and Ag(110) Surfaces[J]. Acta Phys. -Chim. Sin., 2013,29(04): 723-730
299. LI Ling-Ling, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-WenP.Isomerization Mechanismof Xylene Catalyzed by H-ZSM-5 Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2013,29(04): 754-762
300. CUI Li-Li, ZHOU Dan-Hong, LI Miao-Miao.Photophysical Properties of a Red-Shift Cu(II) Ratiometric Fluorescent Chemosensor[J]. Acta Phys. -Chim. Sin., 2013,29(04): 745-753
301. WANG Yan-Jun, JIA Li-Hui, WANG Bing-Wu.Synthesis, Structure and Magnetic Properties of Iron(II) Sulfate Containing Hydrazine[J]. Acta Phys. -Chim. Sin., 2013,29(04): 701-705
302. LIU Liang-Hong, ZHANG Peng-Fei, HUANG Ying.Molecular Acidity of Singly and Doubly Substituted Phenols: Predictions from Density Functional Reactivity Theory and Hammett Constants[J]. Acta Phys. -Chim. Sin., 2013,29(03): 508-515
303. KONG Xiang-Lei.Size Effect on the Signal Intensity Difference between Odd- and Even-Numbered Phosphorus Cluster Ions[J]. Acta Phys. -Chim. Sin., 2013,29(03): 486-490
304. LIU Yong-Li, LIU Huan, LI Wei, ZHAO Qian, QI Yang.Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film[J]. Acta Phys. -Chim. Sin., 2013,29(03): 631-638
305. WANG Wen-Qing, GONG Yan, SHEN Xin-Chun, ZHANG Yu-Feng.Experimental Test of“Parity-Time Asymmetry”in Electron Spin-Flip Raman Scattering of the N+H…O Hydrogen Bond in Chiral Alanine Crystals[J]. Acta Phys. -Chim. Sin., 2013,29(03): 473-478
306. PAN Hui, ZHAO Tian, ZHANG Yu-Dong, ZHANG Zhi-Jun.Preparation, Characterization and Properties of Titania/Graphite Oxide Nanocomposite[J]. Acta Phys. -Chim. Sin., 2013,29(03): 660-666
307. WANG Zhi-Ming, HAN Na, YUAN Zhe-Ming, WU Zhao-Hua.Feature Selection for High-Dimensional Data Based on Ridge Regression and SVM and Its Application in Peptide QSAR Modeling[J]. Acta Phys. -Chim. Sin., 2013,29(03): 498-507
308. SHAO Zhi-Cheng, SONG Le-Xin, TENG Yue, DANG Zheng, XIA Juan.Increased Water Solubility of Molybdenum Trioxide Induced by β-Cyclodextrin[J]. Acta Phys. -Chim. Sin., 2013,29(03): 460-466
309. HU Jun, SHI Wei, NI Zhe-Ming, LIU Jiao, XUE Ji-Long.Influence of Interlayer Anion on Supermolecular Interaction in Quaternary Hydrotalcites[J]. Acta Phys. -Chim. Sin., 2013,29(03): 491-497
310. WU Yong-Quan, SHEN Tong, LU Xiu-Ming, ZHANG Ning, LAI Li-Shan, GAO Shuai.Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2013,29(02): 245-249
311. ZOU Hui, NI Xiang, PENG Sheng-Lin, OUYANG Jun, CHEN Yu, OUYANG Fang-Ping.First-Principles Study of Graphene-Based Biomolecular Sensor[J]. Acta Phys. -Chim. Sin., 2013,29(02): 250-254
312. KANG Cong-Min, ZHAO Xu-Hao, WANG Xin-Yu, CHENG Jia-Gao, LÜ Ying-Tao.QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(02): 431-438
313. YANG Li-Jun, LIU Qian, YUAN Wen-Bin, YANG Sheng-Yong.Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket[J]. Acta Phys. -Chim. Sin., 2013,29(02): 423-430
314. ZHAN Wei-Shen, LI Rui, PAN Shi, GUO Ying-Nan, ZHANG Yi.Extension of Conjugate π Bridge in Dye Molecules for Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2013,29(02): 255-262
315. FAN Xiao-Li, LIU Yan, DU Xiu-Juan, LIU Chong, ZHANG Chao.Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2013,29(02): 263-270
316. BAI Shu, ZHOU Rong, LIU Fu-Feng.Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin[J]. Acta Phys. -Chim. Sin., 2013,29(02): 439-448
317. LIU Rui Teng Bo-Tao, QUAN Jie-Li, LANG Jia-Jian, Luo Meng-Fei.A Density Functional Theory Study of HF Adsorption on the α-AlF3(0001) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(02): 271-278
318. QIU Yi-Xiang, WAN Ming-Da, CHEN Xian-Yang, WANG Shu-Guang.Reaction Mechanisms of Ethylene Hydrogenation Catalyzed by Gold(I) Complexes[J]. Acta Phys. -Chim. Sin., 2013,29(02): 279-286
319. CAO Chen-Zhong, WU Ya-Xin.An Extended Istomin-Palm Model for Estimating the Enthalpies of Formation of the Two-Direction Extending Compounds R1-Y-R2[J]. Acta Phys. -Chim. Sin., 2013,29(01): 35-42
320. ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, TANG Hong-Mei, MA Pei-Sheng.Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants[J]. Acta Phys. -Chim. Sin., 2013,29(01): 30-34
321. ZHAO Dong-Bo, RONG Chun-Ying, JENKINS Samantha, KIRK Steven R., YIN Du-Lin, LIU Shu-Bin.Origin of the cis-Effect: a Density Functional Theory Study of Doubly Substituted Ethylenes[J]. Acta Phys. -Chim. Sin., 2013,29(01): 43-54
322. LÜ Wei, XUE Ying, MENG Qing-Wei.Classification Prediction of Inhibitors of H1N1 Neuraminidase by Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2013,29(01): 217-223
323. WANG Yan, ZENG Xiao-Lan.1,2- and 1,4-Addition Reactions between Silabenzenes and HX (X=F, OH, NH2)[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2831-2838
324. WANG Guan-Yao, YAN Wei-Wei, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang.Synthesis and Spectral Properties of Salen-Porphyrin Type Homo- and Hetero-Binuclear Complexes with π-Conjugate Configuration[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2774-2782
325. LIU Dong-Jia, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and Uracil Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2809-2816
326. SHI Jing-Jie, CHEN Li-Ping, CHEN Wang-Hua, SHI Ning, YANG Hui, XU Wei.Prediction of the Thermal Conductivity of Organic Compounds Using Heuristic and Support Vector Machine Methods[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2790-2796
327. SONG Hong-Juan, ZHANG Meng-Ying, SUN Xiu-Xin, SUN Shi-Ling QIU Yong-Qing.Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2839-2844
328. YUAN Shuai, MA Jing, ZHANG Wen-Ying, SHU Kun-Xian, DOU Yu-Sheng.Semiclassical Dynamics Simulation and CASSCF Calculation for 5-Methyl Cytosine and Cytosine[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2803-2808
329. GUO Lei, HU Ge, ZHENG Sheng-Tao.Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2845-2851
330. DUAN Lin-Qiang, QIAO Cheng-Fang, WEI Qing, XIA Zheng-Qiang, CHEN San-Ping, ZHANG Guo-Chun, ZHOU Chun-Sheng, GAO Sheng-Li.Structures, Thermodecomposition Kinetics and Luminescence Properties of Three Lanthanide-Based Supramolecular Compounds with 1H-Benzimidazole-2-carboxylic Acid[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2783-2789
331. WANG Shu-Jian, LI Ying, WU Di.Properties and Weak Directionality of the π-Lithium Bond in C2H4-nFn···LiH (n =0, 1, 2) Dimers[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2817-2823
332. LI Song-Mei, WANG Bo, LIU Jian-Hua, YU Mei, AN Jun-Wei.Synthesis and Microwave Absorption Properties of Nickel Nanoparticles-Graphene Composites with Different Morphologies[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2754-2760
333. DONG Xiao-Yan, DU Wen-Jie, LIU Fu-Feng.Molecular Dynamics Simulation and Binding Free Energy Calculation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2735-2744
334. WANG Xiu-Jun, LONG Mi.Statistical Correction of Heat of Formation Calculated by the O3LYP Method[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2581-2588
335. WANG Yin-Feng, HUANG Jian-Gen, ZHOU Guang-Pei, LI Zhi-Ru.Asymmetrical Inter-Cage Electron Transfer Electromers and Their Transfer Characteristics Under Electric Fields[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2574-2580
336. JIN Jing, XU Xiao-Ting, CONG Sheng-Mei, LI Lei, ZHANG Guang-Ning, NIU Shu-Yun.Syntheses, Structures and Photoelectron Property of a Series of Cu(II/I) Coordination Polymers[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2549-2557
337. WANG Pan-Wen, GONG Xin-Qi, LI Chun-Hua, CHEN Wei-Zu, WANG Cun-Xin.Division of Protein Surface Patches and Its Application in Protein Binding Site Prediction[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2729-2734
338. LIU Shu-Juan, MA Ting-Chun, XU Wen-Juan, LIU Xiang-Mei, ZHAO Qiang, HUANG Yan-Qin, HUANG Wei.Optoelectronic Properties for Main Group Element-Bridged Ladder Compounds[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2597-2604
339. JI Zhong-Hua, ZHU Bin, LI Jing-Jian, CAI Sheng-Min, YUAN Gu, XU Dong-Sheng.Influence of Ionic Strength on DNA Mediated Charge Transport——Experiments and the Related Debye-Hückel Theory[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2258-2262
340. LI Hui, PENG Hai-Lin, LIU Zhong-Fan.Two-Dimensional Nanostructures of Topological Insulators and Their Devices[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2423-2435
341. ZHANG Yan-Feng, GAO Teng, ZHANG-Yu, LIU Zhong-Fan.Controlled Growth of Graphene on Metal Substrates and STM Characterizations for Microscopic Morphologies[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2456-2464
342. HUANG Yong-Qi, KANG Xue, XIA Bing, LIU Zhi-Rong.Mechanism of 3D Domain Swapping for Mpro-C: Clues from Molecular Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2411-2417
343. FAN Cheng-Wei, ZHANG Xin, CHEN Sheng, WANG Hai-Fang, CAO Ao-Neng.Solution-Processable, Highly Conductive, Permanently Rippled Graphene Sheets[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2465-2470
344. ZHENG Hua-Rong, ZHANG Jin-Shui, WANG Xin-Chen, FU Xian-Zhi.Modification of Carbon Nitride Photocatalysts by Copolymerization with Diaminomaleonitrile[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2336-2342
345. HUANG Yang-Yu, YANG Xiu-Feng, LI Hao-Tian, JI Xiao-Feng, CHENG Hong-Li, ZHAO Yun-Jie, GUO Da-Chuan, LI Lin, LIU Shi-Yong.Protein-RNA Interaction Interface Prediction and Design[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2390-2400
346. WANG Yu, CHEN Jing, LIAO Qing, SUN Wei, LI Jianlong, ZHANG Jianping, WU Kai.Bifilar Helix-Like Nanobelt of Single Crystalline Zn2SnO4 Fabricated by Aluminothermal Reaction Approach[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2500-2506
347. ZHOU Lu, JIN Feng, LIU Ying SHANG Er-Chang, WEI Ping, LI Chun-Mei, LAI Lu-Hua.Isatin Dual Functional Inhibitors: Modulating the Aggregation State and Enzyme Activity of SARS-3CL Proteinase[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2418-2422
348. ZHANG Zhu-Qing.Folding Mechanism of De novo Designed Proteins[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2381-2389
349. ZHANG Chang-Sheng, LAI Lu-Hua.Protein-Protein Interaction: Prediction, Design, and Modulation[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2363-2380
350. LI Ying-Ruo, ZHANG Hong-Tao, QI Chuan-Min, GUO Xue-Feng.New Spiropyran Derivatives: Ion Sensing and Information Processing at the Molecular Level[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2471-2479
351. DING Xin-Qiang, WU Zhi-Yin, JIN Hong-Wei, LIU Zhen-Ming.Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2401-2410
352. ZHAI Wei, WANG Jian-yuan.【Retracted】Stability of Au Nanocrystals in 2D Superlattice[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
353. GAO Shuai, WU Yong-Quan, SHEN Tong, ZHANG Ning, LAI Li-Shan.Analysis of Zn-Mg Alloy Structure and Phases Distribution of Zn-Mg Diffusion System[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2037-2043
354. NI Zhe-Ming, LI Yuan, SHI Wei, XUE Ji-Long, LIU Jiao.Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2051-2056
355. LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan.Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2191-2201
356. GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, LI Ru-Hu.Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2044-2050
357. ZHANG Ji-Chao, CHENG Xue-Li, CHENG Yu-Qiao, MENG Xiang-Hua, LIU Yong-Jun, LIU Cheng-Bu.Selectivity of [2+2] C=O Cycloaddition and α-H Cleavage of Carbonyl Compounds on Si(100) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1849-1853
358. HUA Xiao-Hui, LI Wei-Hong, XU Yi-Zhuang, WU Jin-Guang.Crystal Structures and Pore Stability of Coordination Polymers Constructed by Nicotinic Acid and Isonicotinic Acid with Co(II)[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1815-1822
359. MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun.Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1854-1860
360. MA Chi-Cheng, PU Min, WEI Min, LI Jun-Nan, LI Zhi-Hong.Two Possible Photoreaction Pathways on the L-Valine Optical Isomerization[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1830-1836
361. WU Rui-Guang, CHEN Lin, YU Zhi-Wu.Structural Properties of the Liquid Ordered Phase of Phosphatidylcholine/Stigmasterol Liposomes: A Synchrotron X-Ray Diffraction Study[J]. Acta Phys. -Chim. Sin., 2012,28(08): 2008-2014
362. SHI Wei, HU Jun, NI Zhe-Ming, LI Yuan, LIU Jiao.Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1869-1876
363. ZHAO Wei-Na, LIN Hua-Xiang, LI Yi, ZHANG Yong-Fan, HUANG Xin, CHEN Wen-Kai.Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO2(110) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1861-1868
364. ZHENG Zhao-Yang, ZHAO Ji-Jun.Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1809-1814
365. LAN Zhi-Qiang, XIAO Xiao, SU Xin, CHEN Jie-Shi, GUO Jin.Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg2Ni Alloy[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1877-1884
366. SHEN Jian-Lei, YANG Xin-Guo, HUANG Liao, SHEN Qi-Li, LIU Zhen-Hui, ZHANG Feng-Ju.Synthesis and Photophysical Behavior of Two Novel Bis(1,8-naphthalimides) Containing Triazine Spacers[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1992-1999
367. LIU Hao, LIN Meng-Hai, TAN Kai.A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1843-1848
368. LIANG Gui-Jie, ZHONG Zhi-Cheng, CHEN Mei-Hua, XU Jie, XU Wei-Lin, HE Ping, HOU Qiu-Fei, LI Zai-Fang.Effect of Donor Moieties on the Electronic Structures and Absorption Spectra of Indoline Dyes[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1885-1891
369. CAI Kai-Cong, LIU Shan-Hong, LIU Di-Wen, LIN Shen.Secondary Structure and Vibrational Spectral Feature of Alanine Dipeptide[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1837-1842
370. ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie.Nucleation and Growth of Na2CO3 Clusters in Supercritical Water Using Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1691-1700
371. ZHANG Wen-Ying, MA Jing, YUAN Shuai, SHU Kun-Xian, DOU Yu-Sheng.A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1676-1682
372. WANG Feng-Jiao, ZHOU Dan-Hong, ZUO Shi-Ying, CAO Jian-Fang, PENG Xiao-Jun.Theoretical Calculations on the PET Property of BODIPY Fluorescent pH Probes[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1645-1650
373. XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong.Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1721-1725
374. RAN Ke, CHEN Qing, ZUO Jian-Min.Fabrication and Structure Characterization of Quasi-2-Dimensional Amorphous Carbon Structures[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1551-1555
375. HE Jing, XU Zhi-Guang, ZENG Yun-Xiu, XU Xuan, YU Lan, WANG Qi, LIU Hai-Yang.Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1658-1664
376. TU Zhe-Yan, YANG Dong-Dong, WANG Fan, LI Xiang-Yuan.A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO2+, NUN and NUO+[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1707-1713
377. MA Hua-Xuan, ZHENG Yan-Ling, ZHAN Yi-Shi, TAN Ying, HUANG Xiao, PENG Qi, XU Xuan.The Cr—Cr Bonding Character in Metal String Complexes [Cr3(dpa)4LL'] (dpa=dipyridylamide; L, L'=Cl, BF4, CCPh)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1637-1644
378. FENG Li-Xia, JIN Ling-Xia, WANG Wei-Na, WANG Wen-Liang.Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C2H3 with CH3F[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1623-1629
379. WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi.Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1683-1690
380. LI Jun-Nan, PU Min, SU Yong, HE Jing, EVANS David G..Theoretical Study on the Synthesis of Ethyl Tertiary Butyl Ether over HZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1630-1636
381. ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing.Electronic Transport Properties for a Zigzag-Edged Triangular Graphene[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1701-1706
382. GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming.Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1570-1578
383. YUE Yan, XU Hui-Xia, HAO Yu-Ying, XIE Xiao-Dong, QU Li-Tao, WANG Hua, XU Bing-She.Synthesis and Photoelectrical Properties of Room-Temperature Phosphorescent (ppy)2Ir(pybi) Complex[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1593-1598
384. NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei.Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1714-1720
385. LIN Ke-Jiang, ZHU Dong-Ji, LENG Yong-Gan, YOU Qi-Dong.Structural Characterization of Human Parathyroid Hormone 1 Receptor[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1783-1789
386. HU Bo, YAO Chan, WANG Qing-Wei, ZHANG Hao, YU Jian-Kang.Electronic, Optical and Charge Transport Properties of D-π-A-π-D Type Naphthalene-Based Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1651-1657
387. WANG Guo, WANG Wei-Ning.Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1579-1585
388. MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo.Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1751-1756
389. LEI Hong, LI Shu-Ni, ZHAI Quan-Guo, ZHANG Hui-Ying, JIANG Yu-Cheng, HU Man-Cheng.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[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1599-1607
390. LI Mi, LIU Lian-Qing, XI Ning, WANG Yue-Chao, DONG Zai-Li, XIAO Xiu-Bin, ZHANG Wei-Jing.Drug-Induced Changes of Topography and Elasticity in Living B Lymphoma Cells Based on Atomic Force Microscopy[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1502-1508
391. ZHAO Qiang, FENG Da-Cheng.Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1361-1367
392. QIAO Kang, ZENG Ling-Xiao, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.QSAR Analysis of Human Adenosine A3 Receptor Antagonists[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1509-1519
393. WANG Yue-Hui, SHEN Jian-Hong.Effects of Silver Nanoparticles with Different Electrical Properties on the Spectroscopic Properties of Methyl Orange[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1313-1319
394. LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai.Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparticles[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1347-1354
395. WEN Fei, ZHONG Bei-Jing.Skeletal Mechanism Generation Based on Eigenvalue Analysis Method[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1306-1312
396. ZHAO Gao-Feng, WANG Yin-Liang, SUN Jian-Min, WANG Yuan-Xu.Geometries, Stabilities and Electronic Properties of Au12M (M=Na, Mg, Al, Si, P, S, Cl) Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1355-1360
397. LIU Xiao-Jun, LIN Tao, GAO Shao-Wei, MA Rui, ZHANG Jin-Yue, CAI Xin-Chen, YANG Lei, TENG Feng.TDDFT Investigation and Design for Fluorescent Molecules with Push-Pull Structures[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1337-1346
398. HU Yan-Bao, PENG Jing-Bo, GU Shuo, PEI Jian-Feng, ZOU Zhong-Mei.Molecular Docking in Xin-Ke-Shu Preparation's Multi-Target Effect on Coronary Heart Disease[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1257-1264
399. PENG Yu-Ling, WANG Shu-Jun, FU Li, ZHANG Cheng-Gen, LIU Xin-Gang.Synthesis of Tailed Porphyrin Modified with Nicotinic Acid and Interactions with Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1054-1062
400. WANG Rong, YANG Cheng-Xu, SHI Ying-Guo, SUN Yu-Zeng, LI Guo-Bao, JIN Tou-Nan, QIN Gao-Wu, LIAO Fu-Hui, LIN Jian-Hua.Phase Relationship, Structure and Cationic Distribution of Oxides in the Mn3O4-Fe2O3 System Synthesized at 1200 ℃[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1021-1029
401. GAO Yu-Fei, MENG Qing-Yuan, ZHANG Lu, LIU Jia-Qiu, JING Yu-Hang.Molecular Dynamics Simulation of Thermal Transport Properties for Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1077-1084
402. FAN Xiao-Li, LIU Yan, LIU Chong, LAU Woon-Ming.Reaction Pathways of Acetylene Adsorption on the Ge(001) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1107-1112
403. TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng.First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1063-1069
404. CAO Zhen-Feng, CHEN Qi-Bin, LU Yun-Xiang, LIU Hong-Lai, HU Ying.Electronic Absorption Spectra of Meso-Substituted Porphyrins and Their Zinc Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1085-1093
405. LI Lan, HU Geng-Shen, LU Ji-Qing, LUO Meng-Fei.Review of Oxygen Vacancies in CeO2-doped Solid Solutions as Characterized by Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1012-1020
406. JIANG Qian, CHU Wei, SUN Wen-Jing, LIU Feng-Si, XUE Ying.A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1101-1106
407. LI Hui-Xue, WANG Xiao-Feng, LI Zhi-Feng, ZHU Yuan-Cheng.Photolysis Reaction of 2-Phenylbenzo[d]oxazole[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1094-1100
408. WU Lin-Feng, LI Fei-Fei, ZHANG Cong-Jie.Structure and Stability of Compounds with Planar Pentacoordinate Carbons and Planar Tetracoordinate Carbons[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1113-1119
409. ZHANG Ming-Bo, GONG Li-Dong.Evolution of the Molecular Face during the Reaction Process of F-+CH3Cl→CH3F+Cl-[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1120-1126
410. SUN De-Lin, ZHOU Jian.Dissipative Particle Dynamics Simulations on Mesoscopic Structures of Nafion and PVA/Nafion Blend Membranes[J]. Acta Phys. -Chim. Sin., 2012,28(04): 909-916
411. GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, CHEN Yong, XU Ke, HUANG Xin, ZHANG Yong-Fan.Electronic Structures of Uranyl(VI) Carbonate Complexes in the Aqueous Phase[J]. Acta Phys. -Chim. Sin., 2012,28(04): 792-798
412. LIU Bo, SUN Hong-Juan, PENG Tong-Jiang.Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(04): 799-804
413. GUO Xin, TAN See-Hua, SHANG Zhi-Jun, GUO Yu-Cong, ZHANG Yun-Hong.Confocal Raman Spectroscopy Studies on the Interactions between NH4+, NO3- and H2O in Supersaturated NH4NO3 Droplets[J]. Acta Phys. -Chim. Sin., 2012,28(04): 766-772
414. YANG Fan, LIU Ying-Liang, WANG Jian-Ping.Mid-Infrared Pump-Probe Spectroscopy of Dimeric π-Cyclopentadienyl-dicarbonyliron [CpFe(CO)2]2[J]. Acta Phys. -Chim. Sin., 2012,28(04): 759-765
415. WANG Cun-Xin, CHANG Shan, GONG Xin-Qi, YANG Feng, LI Chun-Hua, CHEN Wei-Zu.Progress in the Scoring Functions of Protein-Protein Docking[J]. Acta Phys. -Chim. Sin., 2012,28(04): 751-758
416. MAWen-Jin, LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structure Characteristics and Stability of AlnO2± Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(04): 805-810
417. QIU Yi-Xiang, WANG Shu-Guang.Electronic Structures of Group IB Metal-Ethylene Complexes [N{(Me)C(Ph)N}2]M-C2H4 (M=Cu, Ag, Au)[J]. Acta Phys. -Chim. Sin., 2012,28(04): 811-817
418. YANG Zhi-Bin, DING Wei-Zhong.Reaction Pathway for Reforming Coke Oven Gas over NiO/MgO Catalyst in an Oxygen Permeation Membrane Reactor[J]. Acta Phys. -Chim. Sin., 2012,28(04): 935-941
419. WANG Qing, CHU Yan-Qiu, ZHANG Kai, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan.Effect of Alkali Metal Ions on the Dissociation of Glycine Pentapeptide in the Gas Phase[J]. Acta Phys. -Chim. Sin., 2012,28(04): 971-977
420. FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung.Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)[J]. Acta Phys. -Chim. Sin., 2012,28(03): 555-560
421. LIU Kong-Hua, LIU Lan, GAO Hong, LUO Yuan-Fang, JIA De-Min.In situ Preparation of Epoxy-Based Conductive Nanocomposites Containing Nanosilver-Decorated Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(03): 711-719
422. ZHANG Qing-You, LONG Hai-Lin, FENG Xiu-Lin, SUO Jing-Jie, ZHANG Dan-Dan, LI Jing-Ya, XU Li-Zhuang, XU Lu.MOLMAP Descriptor and Its Application to Mutagenicity Prediction[J]. Acta Phys. -Chim. Sin., 2012,28(03): 541-546
423. ZHANG Yu, MA Ning, WANG Wei-Zhou.Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited[J]. Acta Phys. -Chim. Sin., 2012,28(03): 499-503
424. YANG Dong-Hua, ZHAO Jun-Fu, ZHANG Jun-Liang, DOU Tao, WU Zhong-Hua, CHEN Zhong-Jun.Designed Synthesis and Crystallization of Fe-Al-EU-1 Zeolites Containing Framework-Iron[J]. Acta Phys. -Chim. Sin., 2012,28(03): 720-728
425. HUO Wei-Feng, LI Yi, LU Jun-Ran, YU Ji-Hong, XU Ru-Ren, LI Jing.A Computational Method for Specified Substructure Search in Inorganic Crystal Structures[J]. Acta Phys. -Chim. Sin., 2012,28(03): 536-540
426. SUN Xiang-Ting, ZHANG Dong-Ju, FENG Da-Cheng, LIU Cheng-Bu.Asymmetric Michael Addition between Nitroolefins and Sulfur Ylides Catalyzed by a Thiourea Organocatalyst[J]. Acta Phys. -Chim. Sin., 2012,28(03): 561-566
427. XU Zou-Ming, WANG Yu-Xia, DAI Peng, KONG Wei-Quan.Efficient Blue Emission from Small-Molecule Organosilicon Monomer N-(3-Trimethoxysilylethyl)ethylenediamine[J]. Acta Phys. -Chim. Sin., 2012,28(03): 733-738
428. CHEN Yu-Hang, ZHANG Chao-Min, WU Jian-Bao, LIN Qi.Effect of O/N Substitutive Doping on the Band Structure and Transport Properties of the zigzag Boron Nitride Narrow-Nanoribbons[J]. Acta Phys. -Chim. Sin., 2012,28(03): 567-572
429. LIU Cheng-Yong, YAN Jian-Xin, LIN Yi-Ji, LI Dan, FANG Xue-Ming, ZHANG Hui.Mirror Symmetry Breaking of cis-[Ni(NCS)2tren]: Special Chiral Conformations of Chelate Rings[J]. Acta Phys. -Chim. Sin., 2012,28(02): 257-264
430. XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian.Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects[J]. Acta Phys. -Chim. Sin., 2012,28(02): 331-337
431. LIU Guan-Feng, HUANG Jian-Hua.Monte Carlo Simulation on the Structures of a Nanoparticle/ Copolymer Mixed System[J]. Acta Phys. -Chim. Sin., 2012,28(02): 309-314
432. CAO Jian, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua.Effect of α-Synuclein (1-17) Peptide for Cu2+-Bound and Metal-Free Forms by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(02): 479-488
433. HAN Bing, CHU Yue-Ying, ZHENG An-Min, DENG Feng.Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores[J]. Acta Phys. -Chim. Sin., 2012,28(02): 315-323
434. LI Pei-Fang, YAN Shou-Ke, REN Zhong-Jie.An Optical Microscopy Study on the Solvent-Induced Crystalline Morphology of Ladder Polyphenylsilsesquioxane[J]. Acta Phys. -Chim. Sin., 2012,28(02): 494-498
435. LIU Jia, GUO Li-Qin, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang.Synthesis, Characterization and Properties of Salen-Type Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(02): 265-272
436. KONG Xiang-Lei.Effects of Mode-Mode Coupling on Vibrational Frequency Blue Shift in Improper H-Bonded Systems[J]. Acta Phys. -Chim. Sin., 2012,28(02): 303-308
437. GAO Xiao-Ya, WEN Wen, SONG Zhi-Ying, ZHANG Ai-Ping, HAO Juan, HUANG Qian.Effects of Rare Earth Ions on the Interaction between Nano TiO2 and Bovine Serum Albumin in the Presence of Ultrasound[J]. Acta Phys. -Chim. Sin., 2012,28(02): 470-478
438. ZHANG Zhi-Yu, HAN Pei-De, ZHANG Cai-Li, ZHANG Xue, SUN Xiang-Lei, LI Yu-Ping.Electronic Structures and Optical Properties of Cu:MgF2 Crystal[J]. Acta Phys. -Chim. Sin., 2012,28(02): 324-330
439. MAN Mei-Ling, LU Chun-Hai, CHEN Wen-Kai, LI Yi, ZHANG Yong-Fan.Adsorption Properties of CO Molecules on Pt/t-ZrO2(101) Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28(01): 51-57
440. WANG Li-Geng, SHI Wei, YAO Ping, NI Zhe-Ming, LI Yuan, LIU Jiao.Microstructure and Jahn-Teller Effect of Cu-Zn-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(01): 58-64
441. HOU Ruo-Bing, SUN Yan-Li, WANG Bei-Bei.One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs[J]. Acta Phys. -Chim. Sin., 2012,28(01): 73-77
442. DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo.CO Adsorption and Oxidation on Metal-Doped TiO2 Nanotube Arrays[J]. Acta Phys. -Chim. Sin., 2012,28(01): 44-50
443. LU Tian, CHEN Fei-Wu.Comparison of Computational Methods for Atomic Charges[J]. Acta Phys. -Chim. Sin., 2012,28(01): 1-18
444. WANG Chuan-Ge, ZENG Fan-Gui, PENG Zhi-Long, LI Xia, ZHANG Li.Kinetic Analysis of a Pyrolysis Process and Hydrogen Generation of Humic Acids of Yimin Lignite Fusain Using the Distributed Activation Energy Model[J]. Acta Phys. -Chim. Sin., 2012,28(01): 25-36
445. XU Zong-Ping, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming.Resonance Raman Spectroscopy and Density Functional Theory Investigations on the Excited State Structural Dynamics of N-Methylpyrrole-2-carboxaldehyde and Its Solvent Effect[J]. Acta Phys. -Chim. Sin., 2012,28(01): 65-72
446. HU Sheng-Zhi, XIE Zhao-Xiong, PALENIK G. J..Bond Valence Parameters for Sn(II)―X and Sn(IV)―X (X=O, S, N, C, P, As, Se, Te, F, Cl, Br, I)[J]. Acta Phys. -Chim. Sin., 2012,28(01): 19-24
447. ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi.Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2012,28(01): 78-84
448. CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun.Influence of Functional Group Decoration on Gas Adsorption in MOF-5[J]. Acta Phys. -Chim. Sin., 2012,28(01): 189-194
449. ZHANG Rui-Xia, GAO Bao-Jiao, WEI Xiao-Peng.Structure and Florescence Emission Properties of a Polymer-Rare Earth Complex Composed of Aryl Carboxylic Acid-Functionalized Polysulfone and Tb(III)[J]. Acta Phys. -Chim. Sin., 2012,28(01): 223-231
450. DU Xiao-Ming, LI Wu-Hui, HUANG Yong, WU Er-Dong.First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2793-2798
451. ZHANG Feng, WANG Hong-Yan, LIN Yue-Xia.Effects of Cu2+ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2799-2804
452. ZHAO Rong-Jiao, HE Jin-Long, LI Jing, GUO Chang-Sheng, DU Yong, HONG Zhi.Terahertz Time-Domain Spectroscopy of L- and DL-Fudosteine[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2743-2748
453. LU Tian, CHEN Fei-Wu.Meaning and Functional Form of the Electron Localization Function[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2786-2792
454. TANG Jun, KANG Chao-Yang, LI Li-Min, XU Peng-Shou.Direct Graphene Growth by Depositing Carbon Atoms on Si Substrate Covered by SiC Buffer Layers[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2953-2959
455. ZHOU He-Gen, CHEN Hong, CHEN Dong, LI Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of CuAlX2 (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2805-2813
456. ZENG Yong-Ping, ZHU Xiao-Min, YANG Zheng-Hua.Car-Parrinello Molecular Dynamics Simulations of Microstructure Properties of Liquid Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2779-2785
457. LEI Qing-Juan, GAO Bao-Jiao, ZHANG Zheng-Guo.Action Mechanism of Secondary Bond Forces on Chemical Immobilization of Horseradish Peroxidase[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2697-2704
458. XU Hui-Ying, WANG Wei.Interaction between Mg-Porphyrin and Nitrogen, Oxygen Heterocyclic Compounds[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2565-2570
459. GUO Chuang-Long, OU Zhi-Ze, GAO Yun-Yan, WANG Zhong-Li, JIN He-Lin, LI Hai-Xia.Photophysical and Photobiological Properties of Coordination Polymers of Hypocrellin B Complexes Containing Magnesium and Zinc[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2682-2690
460. SUN Tao, WANG Yi-Bo.Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2553-2558
461. JIANG Jin-Qiang, JIANG Tao, ZHANG Cheng-Bang, CHENG Hao, LIU Xiao-Ya, ZHANG Sheng-Wen, CHEN Ming-Qing.Inclusion Behavior of β-Cyclodextrin and Amphiphilic Telechelic Polymer C-PDMAEMA[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2691-2696
462. ZHAO Ping, XU Lian-Cai, MA Li.Spectral Research into Intramolecular Photoinduced Electron Transfer of Porphyrin-Anthraquinone Hybrids[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2541-2546
463. YU Shan-Qing, TIAN Hui-Ping, ZHU Yu-Xia, DAI Zhen-Yu, LONG Jun.Mechanism of Rare Earth Cations on the Stability and Acidity of Y Zeolites[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2528-2534
464. YE Bin, GAO Cai, ZHAO Han, CHEN Kai-Song, YANG Suo, LIU Xiang-Nong.1H NMR Investigation on Effect of Solute Concentration on the Hydrogen Bonding and Glass Transition of Three-Carbon Polyalcohol Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2505-2511
465. LIU Jian, ZHAO Zhen, WANG Hong-Xuan, DUAN Ai-Jun, JIANG Gui-Yuan.Selective Oxidation Performance of Propane over Supported Vanadium Oxide Catalysts[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2659-2664
466. DOU Yu-Sheng, LI Wei, YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, SHU Kun-Xian, TANG Hong.Dynamics Simulation of Photophysical Deactivation Pathway for Stacked Thymines[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2559-2564
467. WU Xiao-Jing, DAI Yun, ZHANG Nan, LI Jing.Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2535-2540
468. XU Hai-Song, LI Xiao-Qin, ZENG Yi.Statistical Coupling Analysis of a SH3 Domain Sequence Set[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2447-2456
469. LIU Yu-Ning, LIU Zi-Zhong, LI Wei-Qi, LIU Dong-Sheng, GE Xiang-Wei.Structures and Aromaticities of Complexes (1,3,5-C3P3H3)M and (1,3,5-C3P3H3)2M (M=Ti, V, Cr)[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2282-2290
470. LIU Xiao-Ting, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang.Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2303-2310
471. ZHANG Fu-Chun, ZHANG Wei-Hu, DONG Jun-Tang, ZHANG Zhi-Yong.Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2326-2332
472. LI Gan, LUO Wen-Hua, CHEN Hu-Chi.Adsorption and Dissociation of CO2on the α-U(001) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2319-2325
473. SUN Jian, SUN Xiu-Xin, SUN Shi-Ling, QIU Yong-Qing, LI Chuan-Bi.Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2297-2302
474. JIN Yi, WANG Yue, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, WANG Shu, ZHANG Xing-Kang, XU Si-Chuan.Three-Dimensional Structure of Dopamine 3-Subtype Receptor with the Active Site Residues for the Binding of Dopamine[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2432-2446
475. JIANG Teng, MA Wan-Fu, XIE Nan, ZHOU Ping.Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2291-2296
476. FU Ying, LI Guo-Bao, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Thermal Property of a 3D Coordination Polymer [Sr(BDC)(H2O)][J]. Acta Phys. -Chim. Sin., 2011,27(10): 2269-2274
477. ZANG Li-Li, HU Jian-Ming, SUN Yu, JIN Hua, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan.Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al2O3 Surfaces[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2311-2318
478. ZHU Yuan-Qiang, GUO Jian-Chun, YE Zhong-Bin.AuClx (x=1, 3)-Catalyzed Benzannulation Mechanisms between 2-Propynyl-hypnone and Benzyne[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2043-2050
479. LIU Jiao, YAO Ping, NI Zhe-Ming, LI Yuan, SHI Wei.Jahn-Teller Effect of Cu-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2088-2094
480. HE Rui, JIAO Yan-Hua, LIANG Yuan-Yuan, CHEN Can-Yu.Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2051-2058
481. LIU Zhi-Feng, ZHU Heng-Jiang, CHEN Hang, LIU Li-Ren.Structures, Stabilities and Electronic Properties of InAs Tubelike Clusters and Single-Walled InAs Nanotubes[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2079-2087
482. LI Wei, QI Chuan-Song, WU Xin-Min, RONG Hua, GONG Liang-Fa.Relationship between Melting Point and the Interaction Energy of Alkyl Imidazolium Tetrafluoroborate Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2059-2064
483. PU Peng, XU Can, XIE Shu-Yu.Influence of the Size Effect on the Chemical Shielding Tensors of SiO2 Nanotubes[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2227-2232
484. PENG Xuan, ZHANG Qin-Xue, CHENG Xuan, CAO Da-Peng.Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2065-2071
485. BAO Jian-Zhang, FENG Xin-Tian, YU Jian-Guo.GPU Triggered Revolution in Computational Chemistry[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2019-2026
486. HUO Wei-Feng, GAO Na, YAN Yan, LI Ji-Yang, YU Ji-Hong, XU Ru-Ren.Decision Trees Combined with Feature Selection for the Rational Synthesis of Aluminophosphate AlPO4-5[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2111-2117
487. LI Shuang, QIU Yu-Qin, ZHANG Suo-Hui, GAO Yun-Hua.Mechanism of Lysine on the Formation of Glycyrrhetic Acid Elastic Vesicles[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2167-2172
488. LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun.First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2101-2106
489. ZHOU Zi-Yan, LIU Min, SU Zhong-Min, XIE Yu-Zhong, DING Shen-De, WANG Hua-Jing.Proton-Transfer Isomerization Reactions of 2-(2-Hydroxybenzylidenamino)pyrimidine-4,6-diol[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2035-2042
490. SUN Hai-Tao, TIAN Xiao-Hui, YUAN Yi-Zhong, SUN Jin-Yu, SUN Zhen-Rong, ZHUO Xiao-Ling.Density Functional Theory Study on Vinyl Thiophene Group Conjugated Spirooxazines[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1847-1853
491. YANG Jing, SUN Ying-Xin, ZHAO Li-Feng, SUN Huai.Phosphorous Moieties in P-ZSM-5 Zeolites[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1823-1830
492. SHEN Tao, DU Feng-Pei, LIU Ting, YAO Guang-Wei, WU Zheng, FANG Meng-Meng, XU Xiao-Jie, LU Hui-Zhe.Molecular Simulation of the Interaction between Imidazole Glycerol Phosphate Dehydrase and Nitrogen-Containing Heterocyclic Phosphate Inhibitors[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1831-1838
493. XU Pei-Jun, TANG Yuan-Yuan, ZHANG Jing, ZHANG Zhi-Bo, WANG Kun, SHAO Ying, SHEN Hu-Jun, MAO Ying-Chen.Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1839-1846
494. YAO Shu-Juan, SHAO Xin, CUI Shou-Xin, ZHAO Jian-Wei, ZHOU Cheng-Gang.Adsorption and Migration of Pt Atoms on γ-Al2O3(001) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1816-1822
495. DAI Zhi-Jun, ZHOU Wei, YUAN Zhe-Ming.A Novel Method of Nonlinear Rapid Feature Selection for High Dimensional Data and Its Application in Peptide QSAR Modeling Based on Support Vector Machine[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1654-1660
496. JIA Li-Hui, LIU An-Chang, MU Zong-E, CHEN Yun-Feng.Magnetostructural Correlation Study of a Novel Strong Antiferromagnetic Dimer Copper(II) Coordination Complex with Mono-Methyl Phthalate[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1595-1599
497. ZHAO Peng-Fei, JI Sheng-Fu, WEI Ni, MA Qian, LIU Hui, LI Cheng-Yue.Effect of Boron Promoter on the Structure and Hydrodesulfurization Activity of Ni2P/SBA-15 Catalysts[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1737-1742
498. LIANG Wei-Hua, WANG Xiu-Li, DING Xue-Cheng, CHU Li-Zhi, DENG Ze-Chao, FU Guang-Sheng, WANG Ying-Long.Stability and Electronic Structures of Au-Doped Silicon Nanowires[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1615-1620
499. DING Ying-Chun, XIAO Bing.Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP2N4[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1621-1632
500. LI Jian-Sheng, GU Juan, LING Xiao-Feng, SUN Xiu-Yun, SHEN Jin-You, HAN Wei-Qing, WANG Lian-Jun.Synthesis of Ordered Mesoporous Carbon Loaded Fe, Co, Ni Nanocrystals by the Soft Templating Route and Their Characterization[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1772-1776
501. XIA Wen-Sheng, CHANG Gang, HOU Yu-Hui, WENG Wei-Zheng, WAN Hui-Lin.Influence of Ni Chemical States on the Partial Oxidation Mechanism of Methane: An Energetics Analysis[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1567-1573
502. ZHANG Li-Li, HAN Pei-De, ZHANG Cai-Li, DONG Ming-Hui, YANG Yan-Qing, GU Xiang-Yang.Density Functional Theory Study on the Stability and Electronic Properties of MgF2 Surfaces[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1609-1614
503. JIN Jing, GONG Yuan-Yuan, WU Han-Qing, LI Lei, NIU Shu-Yun.Crystal Structure and Surface Photoelectric Property of Mn(II) Coordination Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1587-1594
504. SU Xiao-Ling, WANG Yue-Kui, WANG Yan, JIA Jie, GAO Xiao-Li.Theoretical Analysis of the ECD Spectra of SalenCo(III) Complexes Containing Axial Imidazole Ligands[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1633-1639
505. SHEN Shan-Shan, LU Wen-Cong, ZHANG Liang-Miao, YUE Bao-Hua, HAN Ling, ZHANG Hao.Fabrication of Mesoporous NiAl2O4 Nanorods and Their Catalytic Properties for Toluene Hydrocracking[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1743-1750
506. LIANG Jian-Ming, ZHANG Ri-Guang, ZHAO Qiang, DONG Jin-Xiang, WANG Bao-Jun, LI Jin-Ping.Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1647-1653
507. LIU Xiao-Jun, WANG Ning, CHENG Hao .Local and Long-Range Hybrid Density Functional Study on an Organic Light-Emitting Molecule with Pull-Push Structure[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1640-1646
508. LIU Chun-Guang.Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt―Pt Bond-Containing Metal Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1661-1665
509. CAO Xiao-Wei, LIU Wen-Hua, LI Xin-Ran, WANG Rong, WU Xia-Qin.SERS Spectroscopic Characterization and Analysis of the Molecular Structure of Linkage Monolayers in Assembled Gold Nanoparticle Films[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1600-1608
510. WANG Lian-Yan, LU Feng, WU Fu-Quan, GU Ren-Ao, YAO Jian-Lin, ZHANG Hai-Lu, DENG Zong-Wu.Electrosynthesis and Characterization of Metal Chelate Imprinted Poly-o-Phenylenediamine Films[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1451-1456
511. LI Jing-Hong, ZHOU Dan-Hong, REN Jue.Theoretical Study of Ethylene Dimerization on the Ga/HZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1393-1399
512. ZHAI Dong, ZHAO Liang, PAN Hui-Fang, ZHAO Zhen, DUAN Ai-Jun, GAO Jin-Sen, CHEN Yu.Monte Carlo Investigation into C4 Hydrocarbon Adsorption in FAU, BEA and LTL Zeolites[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1400-1406
513. DENG Ping, ZHANG Hai-Dong, JIANG Jun-Hao, JIANG Qi-Hua.Reaction Mechanism for Propylene Carbonate Prepared by KI/NH3 Catalysis from Propylene Oxide and CO2[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1386-1392
514. CAI Yue-Piao, WANG Chao-Jie.Structures and Properties of NFeN and the Reaction Potential Energy Curves[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1346-1356
515. LI Miao-Miao, SHEN Rui-Qi, LI Feng-Sheng.Molecular Dynamics Simulation of Binding Energies, Mechanical Properties and Energetic Performance of the RDX/BAMO Propellant[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1379-1385
516. SUN Lei, BAI Fu-Quan, ZHANG Hong-Xing.Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO2 System[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1335-1340
517. LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1341-1345
518. Lü Wei, XUE Ying.Prediction of Hepatitis C Virus Non-Structural Proteins 5B Polymerase Inhibitors Using Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1407-1416
519. HAN Guang-Zhan, ZHANG Chao, GAO Ji-Gang, QIAN Ping.Quantum Chemistry Study on the Stable Structures of C2H5OH(H2O)n (n=1-9) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1361-1371
520. TIAN Ran, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren, LIN Wen-Han.Target Identification of Isomalabaricane Terpenes Extracted from Sponges[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1214-1222
521. WU Xiao-Lin, SUN Rong, ZHU Peng-Li, DU Ru-Xu.Near Infrared Spectrum Analysis of Organic/Inorganic Composite Microcapsule Phase Change Materials[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1039-1044
522. GUO Xiao-Wei, TENG Bo-Tao, YUAN Jin-Huan, ZHAO Yun, ZHAO Yue, LIU Sha.Density Functional Theory Study of Atomic and Molecular Oxygen Adsorption on Au Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1068-1074
523. FAN Di, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren.Classification of Coenzyme-A Binding Proteins Based on Co-Factor Binding Modes[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1223-1231
524. ZHAO Gao-Feng, XIANG Bing, SHEN Xue-Feng, SUN Jian-Min, BAI Yan-Zhi, WANG Yuan-Xu.Structures and Stabilities of Small Zirconium Oxide Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1095-1102
525. DU Yu-Dong, ZHAO Wei-Na, GUO Xin, ZHANG Yong-Fan, CHEN Wen-Kai.Adsorption and Dissociation of Methanol on Perfect FeS2(100) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1075-1080
526. ZHANG Jian-Po, JIN Li, ZHANG Hong-Xing.Structures and Spectroscopic Properties of [Ru(iph)(L)2]2+ (L=cpy, mpy, npy) Complexes Containing Tetradentate Ligands[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1089-1094
527. ZHANG Yi, CHEN Biao, YANG Zu-Pei, ZHANG Zhi-Jun.Controlled Synthesis and Characterization of the Structure and Property of Fe3O4 Nanoparticle-Graphene Oxide Composites[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1261-1266
528. LI Yan-Feng, ZHU Ji-Qin, LIU Hui, HE Peng, WANG Peng, TIAN Hui-Ping.Theoretical Study of the Double-Bond Isomerization of 1-Hexene to cis-2-Hexene over ZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1081-1088
529. XING Sheng-Kai, LI Yun, ZHAO Xue-Zhuang, CAI Zun-Sheng, SHANG Zhen-Feng, WANG Gui-Chang.Molecular Symmetry of Möbius Cyclacenes[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1000-1004
530. SUN Da-Li, PENG Sheng-Lin, OUYANG Jun, OUYANG Fang-Ping.Electronic Transport Properties of Graphene Nanoribbons with Nanoholes[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1103-1107
531. FAN Min, LI Guo-Bao, WANG Dong-Wei, JIN Tou-Nan, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Characterization of Pb1-xTbxTi1-xMnxO3 (0≤x≤0.10) Solid Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(04): 990-994
532. ZHANG Xiao-Hong, GUO Hong-Rui, JIAO Zhi, YAN Wei-Wei, RUAN Wen-Juan, ZHU Zhi-Ang.Weak Interactions in Asymmetric Porphyrin Systems[J]. Acta Phys. -Chim. Sin., 2011,27(04): 774-780
533. ZHONG Ai-Guo, HUANG Ling, JIANG Hua-Jiang.Structure, Spectroscopy and Reactivity of H2S Bonding to Metal(II) Porphyrins[J]. Acta Phys. -Chim. Sin., 2011,27(04): 837-845
534. CHENG Li, ZHANG Zi-Ying, SHAO Jian-Xin.Electronic Structures and Optical Properties of the O Vacancy in ZnO[J]. Acta Phys. -Chim. Sin., 2011,27(04): 846-850
535. LI Jun-Nan, PU Min, HE Shu-Heng, HE Jing, EVANS David G..Reaction Mechanism of Acetylene Hydrogenation Catalyzed by Pd8 Cluster[J]. Acta Phys. -Chim. Sin., 2011,27(04): 793-800
536. YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, ZHU Yi-Min, DOU Yu-Sheng.Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines[J]. Acta Phys. -Chim. Sin., 2011,27(04): 825-830
537. LIAO Rui-Jin, ZHU Meng-Zhao, ZHOU Xin, YANG Li-Jun, YAN Jia-Ming, SUN Cai-Xin.Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media[J]. Acta Phys. -Chim. Sin., 2011,27(04): 815-824
538. YANG Zong-Xian, XIE Luo-Gang.Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(04): 851-857
539. YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong.First-Principles Investigation on the Interaction of Aun(n=2-9) Clusters with Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(04): 808-814
540. SONG Lei, YU Feng, WU Li-Xia, ZHOU Xiao-Guo, LIU Shi-Lin.Anionic Production Pathways Involved in the Reaction between OH- and CH2ClF[J]. Acta Phys. -Chim. Sin., 2011,27(04): 801-807
541. GONG Liang-Fa, WU Xin-Min, LI Wei, QI Chuan-Song.Stability and Aromaticity of XB6+ (X=C, Si, Ge, Sn, Pb) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(04): 831-836
542. SU Shu, HUANG Rong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun.Vibrational Spectroscopy Criteria to Determine α-Pyridyl Adsorbed on Transition Metal Surfaces[J]. Acta Phys. -Chim. Sin., 2011,27(04): 781-792
543. AN Xiao-Ying, HE Rong-Xing, HUANG Cheng, LI Ming.Mechanism of AuCl3-Catalyzed Synthesis of Highly Substituted Furans Based on 2-(1-Alkynyl)-2-alken-1-ones[J]. Acta Phys. -Chim. Sin., 2011,27(03): 577-583
544. LI Min-Jie, LIU Wei-Xia, PENG Chun-Rong, LU Wen-Cong.A First-Principles Method for Predicting Redox Potentials of Nucleobases and the Metabolites in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2011,27(03): 595-603
545. CAO Yun-Zhu, WEI Dong-Ming, REN Dong-Xue, CHEN Chen, XING Yong-Heng, SHI Zhan.Design, Synthesis and Mimic Catalytic Activity of a Vanadium Haloperoxidase Conformation Model Molecule[J]. Acta Phys. -Chim. Sin., 2011,27(03): 539-546
546. WANG Kun-Peng, WANG Chang-Sheng.Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole[J]. Acta Phys. -Chim. Sin., 2011,27(03): 589-594
547. LI Xiao-Yan, LIU Qun, ZHENG Shi-Jun, MENG Ling-Peng.Mechanisms and Kinetics of the HOSO+NO Reaction[J]. Acta Phys. -Chim. Sin., 2011,27(03): 564-570
548. WANG Jia-Yong, BI Si-Wei, ZHAO Jun-Feng.Reaction Mechanisms between (Cl-nacnac)Pt(H) and a Terminal Alkyne[J]. Acta Phys. -Chim. Sin., 2011,27(03): 571-576
549. ZHAO Min, ZHANG Yuan, WANG Lu.Second-Order Nonlinear Optical Properties of Organic Heteroaromatic Molecules with Carbazole Chromophores[J]. Acta Phys. -Chim. Sin., 2011,27(03): 584-588
550. HAN Ling, NI Ji-Peng, ZHANG Liang-Miao, YUE Bao-Hua, SHEN Shan-Shan, ZHANG Hao, LU Wen-Cong.Controlled Synthesis of Mesoporous MnO2 Nanospindles[J]. Acta Phys. -Chim. Sin., 2011,27(03): 743-748
551. AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li.Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2011,27(03): 553-558
552. YANG Yong-Hui, SUN Hong-Juan, PENG Tong-Jiang, HUANG Qiao.Synthesis and Structural Characterization of Graphene-Based Membranes[J]. Acta Phys. -Chim. Sin., 2011,27(03): 736-742
553. CUI Feng-Chao, YU Hong-Bo, WANG Qin, YE Wan-Li, LIU Jing-Yao.Mechanism and Kinetics of the CH3OCF2CF2OCH3+Cl Reaction[J]. Acta Phys. -Chim. Sin., 2011,27(02): 337-342
554. WANG Xiao-Wei, JIANG Gang, DU Ji-Guang.Structures, Infrared Spectra and Reactivities of (+)-Catechin Metal Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(02): 309-314
555. CHEN Ye, CHEN Jian-Hua, GUO Jin.Adsorption of O2 and CN on the Copper Activated Sphalerite (110) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(02): 363-368
556. WANG Zhi-Qiang, SUN Wen-Jing, CHU Wei, YU Liang-Jun.Reaction Mechanism and Solvent Effects of Styrene Epoxidation with Hydrogen Peroxide[J]. Acta Phys. -Chim. Sin., 2011,27(02): 322-328
557. WANG Dan, ZHANG Yan-Ling, QIAO Yan-Jiang.Support Vector Machine and KStar Models Predict the o-Dealkylation Reaction Mediated by Cytochrome P450[J]. Acta Phys. -Chim. Sin., 2011,27(02): 343-351
558. ZHONG Chong-Gui, FANG Jing-Huai, YANG Jian-Hua, DONG Zheng-Chao, JIANG Xue-Fan.Electronic and Band Structures of Hexagonal Multiferroic HoMnO3[J]. Acta Phys. -Chim. Sin., 2011,27(02): 388-394
559. WEI Hang, ZHANG Rong-Hong, YUAN Bo, YANG Fan, LI Quan, ZHAO Ke-Qing.Electronic Spectra and Nonlinear Optical Properties of 8-Hydroxyquinolinolate-Ag (Pt) Metal Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(02): 302-308
560. DAI Xian-Qi, LI Yan-Hui, ZHAO Jian-Hua, TANG Ya-Nan.Effects of Vacancy and Boron Doping on Si Adsorption on Graphene[J]. Acta Phys. -Chim. Sin., 2011,27(02): 369-373
561. HU Jian-Ping, WANG Jun, TANG Dian-Yong, FU Qin-Chao, ZHANG Yuan-Qin.Reaction Mechanisms of CO Oxidation Catalyzed by Binary Copper Group Cluster Anions[J]. Acta Phys. -Chim. Sin., 2011,27(02): 329-336
562. MU Dan, ZHOU Yi-Han.Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface[J]. Acta Phys. -Chim. Sin., 2011,27(02): 374-378
563. WANG Chao-Jie, CAI Yue-Piao, HUANG Xu-Hui, WEI Tao.Interaction and Properties of Proline-Ag and -Ag+ Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(02): 352-362
564. LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, Gong Li-Dong, YANG Zhong-Zhi.Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2011,27(02): 379-387
565. SUN Xiu-Xin, LIU Yan, ZHAO Hai-Bo, SUN Shi-Ling, LIU Chun-Guang, QIU Yong-Qing.Electronic Structures and Nonlinear Optical Properties of Pyridine- Based Ru(II) Complexes Containing Thiophene Rings[J]. Acta Phys. -Chim. Sin., 2011,27(02): 315-321
566. ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De.Electronic Structures and Optical Properties of Ilmenite-Type Hexagonal ZnTiO3[J]. Acta Phys. -Chim. Sin., 2011,27(01): 47-51
567. JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang.Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H2O System[J]. Acta Phys. -Chim. Sin., 2011,27(01): 65-70
568. LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li.Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. Acta Phys. -Chim. Sin., 2011,27(01): 59-64
569. QIN Shan-Shan, YU Zhi-Wu.Molecular Dynamics Simulations of α-Tocopherol in Model Biomembranes[J]. Acta Phys. -Chim. Sin., 2011,27(01): 213-227
570. BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu.Geometries, Electronic and Magnetic Properties of TbSin (n=2-13) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(01): 39-46
571. LIU Jia, ZHANG Wei-Min, HUANG Pei-Pei, FAN Jia-Ni, SUN Ren-Gui, SUN Zhong-Xi.Surface Complexation Reactions in a Mixed α-Fe2O3,γ-Al2O3 and SiO2 Suspension[J]. Acta Phys. -Chim. Sin., 2011,27(01): 186-192
572. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui.Molecular Dynamics Simulations on the Role of Structural Mg2+ Ions in Phosphoryl Transfer Catalyzed by GSK-3β[J]. Acta Phys. -Chim. Sin., 2011,27(01): 207-212
573. LIU Guo-Yu, GU Da-Ming, LIU Hai-Yan, DING Wei, LI Zhong, CHENG Jie-Cheng.Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates[J]. Acta Phys. -Chim. Sin., 2011,27(01): 11-16
574. SUN De-Hui, ZHANG Ji-Lin, SUN De-Xin.Structure and Photochromic Properties of a Histidine Salt of 12-Silicotungstate Supramolecular Compound[J]. Acta Phys. -Chim. Sin., 2011,27(01): 25-31
575. WAN Jing-Bai, LIU Shu-Zhen, PAN Shu-Ying, XU Xuan, LI Xu, YE Bing.Stability and Electronic Spectra of Chlorin e6 Lysine Amides[J]. Acta Phys. -Chim. Sin., 2011,27(01): 32-38
576. PENG Kai-Mei, SHAO Wen-Li, WANG Hua-Hua, YING Xiao, WANG Hui, JI Liang-Nian, LIU Hai-Yang.Effects of Solvents on the Spectral Properties of Gallium Corrole[J]. Acta Phys. -Chim. Sin., 2011,27(01): 199-206
577. LI Yan-Feng, ZHU Ji-Qin, LIU Hui, WANG Peng, TIAN Hui-Ping.Increase in the Hydrothermal Stability of the La-Modified ZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2011,27(01): 52-58
578. TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning.Design of Self-Emulsifying System Based on QSAR[J]. Acta Phys. -Chim. Sin., 2011,27(01): 71-77
579. BAI Ming-Ze, CHENG Li, TANG Hong, DOU Yu-Sheng.Molecular Dynamics Simulation of the Laser-Induced Melting of an Al Nanofilm[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3143-3149
580. SUN Li-Li, ZHAO Yue-Hong, HAN Qing-Zhen, WEN Hao.Solvent Effect in the Reaction between Bis[1,2-di(trifluoromethyl) ethylene-1,2-dithiolato] Nickel and Butadiene[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3345-3350
581. YANG Guo-Bing, LI Ze-Rong, RAO Han-Bing, LI Xiang-Yuan, CHEN Yu-Zong.Classification Models for Acetylcholinesterase Inhibitors Based on Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3351-3359
582. SHI Jun-You, DONG Li-Hua, LIU Yong-Jun.Effect of Hydroxylation on Structures and Proton Transfer of A-T Base Pairs[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3329-3336
583. ZHANG Jing-Jing, GAO Hong-Wei, WEI Tao, WANG Chao-Jie.Molecular Design of 3,3′-Azobis-1,2,4,5-tetrazine-Based High-Energy Density Materials[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3337-3344
584. WANG Rui, BAI Yan, LIANG Zhi-Hong, LIU Ying, HUANG Li-Li, ZHENG Wen-Jie.Interaction between Selenomethionine and Copper Ions[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3225-3229
585. ZHAO Yong-Ping, AI Hong-Qi, CHEN Jin-Peng, YANG Ai-Bin, QI Zhong-Nan.Stability of Complexes Combined by Metal Ions (Na+, K+, Ca2+, Mg2+, Zn2+) and Guanine Isomers[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3322-3328
586. WU Xin-Zhou, PEI Mei-Shan, WANG Lu-Yan, LI Xiao-Nan, TAO Xu-Tang.Synthesis, Formation Mechanism and Surface-Enhanced Raman Scattering Properties of Silver Tangled Nanowires and Dendritic Structures[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3095-3100
587. ZHANG Dong-Feng, NIU Li-Ya, GUO Lin.Solution Synthesis Strategies for Hierarchical Nanostructures[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2865-2876
588. QIAO Gui-Min, REN Zhen-Jia, ZHANG Jun, HU Song-Qing, YAN You-Guo, TI Yang.Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3041-3046
589. LIU Hai-Ying, MENG Fan-Cui, LI Ping, DING Shi-Liang.Effects of CH3OH and NH3 on the Hydrolytic Deamination Mechanismof Adenine[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3067-3072
590. LIU Yan-Yan, CHEN Pan-Ke, LUO Jian-Hui, ZHOU Ge, JIANG Bo.Molecular Simulation of Dilute Polyacrylamide Solutions[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2907-2914
591. CAO Fei, TAN Kai, LIN Meng-Hai.Geometric and Electronic Structures of Hexanuclear Binary Ta/Rh Mixed Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3061-3066
592. NI Bi-Lian, ZHOU He-Gen, JIANG Jun-Quan, LI Yi, ZHANG Yong-Fan.Electronic Structure and Optical Properties of the Novel Nonlinear LiAsSe2 Crystal[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3052-3060
593. HU Qiong, WANG Guo-Ying, OU Jia-Ming, WANG Rui-Li.Effect ofWater Ligation on the Redox Potential and Infrared Spectra of Chlorophyll-a[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3035-3040
594. ZHAN Yong-Gong, CHEN Qi-Yuan, YIN Zhou-Lan, LI Li-Li, CAI Bing-Xin.Synthesis, Characterization and Surface Functionalization of Novel Spindle-Like α-Fe2O3 Nanocrystals[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3113-3119
595. XIE Xiu-Juan, CHEN Wen-Kai, SUN Bao-Zhen, GUO Xin, ZHANG Yong-Fan.Adsorption Behavior of NO on Cu3Pt(111) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3047-3051
596. ZHANG Ding-Lin, YANG Chao-Fen, SUN Ya-Ping, FU Hai-Yan, LI Rui-Xiang, CHEN Hua, LI Xian-Jun.Asymmetric Hydrogenation of Acetophenone Catalyzed by RuCl2(TPP)3 Supported on Hydroxyapatite Modified with Chiral Amine[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2711-2718
597. SUN Ying, REN Ai-Min, MIN Chun-Gang, ZOU Lu-Yi, REN Xue-Feng.Theoretical Investigation of the Key Reaction for the Chemiluminescence of Cypridina Luciferin Analogues[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2779-2786
598. FAN Yu-Qin, HE A-Ling.Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2801-2806
599. HE Xiao-Dan, JIANG Dan, CHEN Chen, CHU Yan-Qiu, DING Chuan-Fan, WENG Zhi-Jie, LI Jian-Qi.Non-Covalent Complexes of the Antidepressant Compound SIPI5358 with Cyclodextrins[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2604-2612
600. WANG Wen-Qing, SHEN Xin-Chun, GONG Yan.Cryogenic Magnetic Transition of D- and L-Alanine: Magnetic Field Dependence of Specific Heat and DC Magnetic Susceptibility[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2597-2603
601. CI Cheng-Gang, DUAN Xue-Mei, LIU Jing-Yao, SUN Chia-Chung.Photodissociation Mechanism of Cyanogen Azide[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2787-2792
602. KE Yan-Rong, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Homology Modeling and Structure Validation of the Adenosine A1 Receptor[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2833-2839
603. QIAO Hui, LI Xiao-Qin, XU Hai-Song, KONG Ling-Qiang, PENG Yu.Specificity of Cation-π Interactions in Typical Protein Folds[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2828-2832
604. LI Wei-Wei, HOU Ruo-Bing, SUN Yan-Li.Characteristics of One Electron Redox Behavior of Hydrophobic AminoAcids in Gas Phase[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2772-2778
605. ZHONG Ai-Guo, HUANG Ling, LI Bai-Lin, JIANG Hua-Jiang, LIU Shu-Bin.Structure, Spectroscopy and Reactivity Properties of Helically Chiral Metal(II)-Bisdipyrrin Complexes[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2763-2771
606. LI Ya-Na, Lü Yang, ZHOU Li-Chuan, CHEN Li, LI Shen-Min.Atomic Partial Charges for Periodic Systems from First -Principles Calculations[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2793-2800
607. LIU Fu-Feng, JI Luo, DONG Xiao-Yan.Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2813-2820
608. XU Yu-Qun, ZHANG Jun, YUAN Bing-Kai, DENG Ke, YANG Rong, QIU Xiao-Hui.Electric Field Assisted Hopping of Tert-Butylamine on Cu(111) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2686-2690
609. ZHENG Wen-Rui, XU Jing-Li, XIONG Rui.Density Functional Theory Study on N—O Bond Dissociation Enthalpies[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2535-2542
610. FENG Jin-Ling, ZHANG Jian-Guo, ZHANG Tong-Lai, CUI Yan.Synthesis, Crystal Structure, Thermal Behavior and Sensitivity of [Mn(AZT)2(H2O)4] (HTNR)2·4H2O[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2410-2416
611. JING Qun, GE Gui-Xian, CAO Hai-Bin, HUANG Xu-Chu, LIU Xiao-Yong, YAN Hong-Xia.Structural, Electronic andMagnetic Properties of the GenEu (n=1-13) Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2510-2514
612. LIU Xiao-Fang, LI Xue-Qiang, YE Wu-Long, ZHOU Bin-Bin, LIU You-Nian.Synthesis of Ferrocenoyl-Labeled Tripeptide Fc-Gly-Pro-Arg(NO2)-OMe and Its Interaction with Cu(II)[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2381-2386
613. SUN Guan-Nan, XU Hai, LIU Xiao-Dong, LIU Dan-Dan,YANG Bing, TIAN Lei-Lei, MA Yu-Guang.Carrier Injection Property of Fluorene-Aromatic Nitrogen Heterocycle Copolymers[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2529-2534
614. GUO Yu-Hua, PU Min, CHEN Biao-Hua.Adsorption of Linear C2-C5 Olefins on HYand H-ZSM-5 Zeolites[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2503-2509
615. CHEN Ben, HE Rong, XING LI Ming.Electronic Structures and Spectral Properties of 3-Pyrrolidinobenzanthrone[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2515-2522
616. PAN Shan-Fei, HU Gui-Xiang, LV Yang, ZOU Jian-Wei, YU Qing-Sen.QSPRModel Analysis on the Solubility of Organic Compounds in Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2494-2502
617. LIU Xiao-Liang, REN Yi, LIANG Liang-Wen, XU Hui.Electronic Structures and Optical Properties of BeO under High Pressure[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2298-2305
618. NING Hua, TAO Xiang-Ming, WANG Mang-Mang, CAI Jian-Qiu, TAN Ming-Qiu.Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2267-2273
619. LIU Hong, CHEN Yan-Qin, YANG Yu-Qiong.Inverse Hydrogen Bond between Silicane and AB-Type[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2286-2291
620. DUAN Gui-Hua, GAO Hong-Ze, WANG Li-Juan, ZHANG Hou-Yu, MA Yu-Guang.Charge Transport Properties of Anthracene Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2292-2297
621. GAO Yuan, XU Guo-Hua, AN Yue.Variation of Surface Potential of Alkanethiol Self-Assembled Monolayers with Different Chain Lengths on a Gold Substrate[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2211-2216
622. HUANG Yong-Qi, LIU Zhi-Rong.Intrinsically Disordered Proteins: the New[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2061-2072
623. ZHANG Wei-Min, YANG Zhen-Dong, LIU Jia, SUN Zhong-Xi.Determination of Acid-Base Equilibrium Constants on Aqueous Mesoporous Silica Surfaces[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2109-2114
624. LI Qiang-Gen, XUE Ying, GUO Yong, YAN Guo-Sen.Phosphonylation and Activity Loss Mechanism of the Catalytic Triad of Fatty Acid Amide Hydrolase: Theoretical Study of a Model System[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1965-1975
625. WU Ping-Fan, ZHANG Jin, WEI Yong-Ge.Controlled Assembly of Organoimido Derivatized Polyoxometalates[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1801-1810
626. HU Jin-Chuan, FENG Wen, LI Xiang-Hui, YANG Liu-Qing, YUAN Li-Hua, HE Lan, GONG Bing.One-Pot Formation of Aromatic Oligoamide Macrocycles and the Corresponding Mechanism[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1811-1822
627. XING Sheng-Kai, LI Yun, ZHAO Xue-Zhuang, SHANG Zhen-Feng, XU Xiu-Fang, CAI Zun-Sheng, WANG Gui-Chang, LI Rui-Fang.Fuzzy Symmetry Characteristics of Polyyne, Cumulative Polyene and Full Carbon RingMolecules[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1947-1958
628. BAI Hong-Jun, LAI Lu-Hua.Protein-Protein Interactions: Interface Analysis, Binding Free Energy Calculation and Interaction Design[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1988-1997
629. LI Kuo, WANG Ying-Xia, SU Jie, LIN Jian-Hua.Syntheses, Structures and Properties of Hemi-Hydrogarnet Sr6Sb4M3O14(OH)10 (M=Co,Mn)[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1823-1831
630. GAO Meng, YAO Xin-Qiu, SHE Zhen-Su, LIU Zhi-Rong, ZHU Huai-Qiu.Intermediate Structure and Slow HydrationWater Dynamics in Protein Folding Process[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1998-2006
631. MA Jia-Bi, WU Xiao-Nan, ZHAO Yan-Xia, HE Sheng-Gui, DING Xun-Lei.Experimental and Theoretical Studies of the Reactions between Vanadium Oxide Cluster Anions and Small Hydrocarbon Molecules[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1761-1767
632. ZHAO Jun, ZHENG Ming-Xian, LIN Yi-Ji, CHEN Yuan-Chuan, RUAN Yuan-Ping, ZHANG Hui.Inclusion Resolution of 1,1'-Bi-2-naphthol: Crystal Structure and CD Spectroscopy of the Inclusion Complexes[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1832-1836
633. CAO Xu-Long, LV Kai, CUI Xiao-Hong, SHI Jing, YUAN Shi-Ling.Interactions between Anionic Surfactants and Cations[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1959-1964
634. CAO Ao-Neng, WANG Wei-Xue, YUWEN Tai-Ran, DENG Wei, LAI Lu-Hua.Inhibition of Amyloid Fibrillization and Dissociation of Matured Amyloid Fibrils by Mj HSP16.5[J]. Acta Phys. -Chim. Sin., 2010,26(07): 2015-2020
635. ZHAI De-Wei, YUE Ying-Hong, HUA Wei-Ming, GAO Zi.Esterification and Transesterification on Al2O3-Doped Sulfated Tin Oxide Solid Acid Catalysts[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1867-1872
636. ZHANG Yuan, CHEN Ya-Dong, YOU Qi-Dong, ZOU Li-Yun, YANG Yan.Homology Modeling and Molecular Docking Studies on the Selectivity of HDAC1/HDAC8[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1676-1686
637. HU Yan-Fei, JIANG Gang, MENG Da-Qiao, KONG Fan-Jie.Phase Transition and Thermodynamic Properties of TiO2[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1664-1668
638. LIU Fu-Feng, DONG Xiao-Yan, SUN Yan.Molecular Dynamics Simulation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Trehalose[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1643-1650
639. DING Yuan-Fa, ZHANG Yue, ZHANG Da-Hai, LI Zhong-Ping.Atomic Charge Transfer and Ensemble Selection inMolecular Dynamics Simulation of Vitreous Silica[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1651-1656
640. MU Wei, LIU Da-Huan, YANG Qing-Yuan, ZHONG Chong-Li.Diffusion Rates of Gas Molecules Adsorbed in Metal-Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1657-1663
641. YU Yu-Ye, LIU Jian-Feng, LI Hua-Qiong, ZHAO Guo-Liang.Synthesis, Crystal Structure and Fluorescence Spectrum of a Ytterbium(III) Complex with 3,4-Dimethoxyphenylacetic Acid and 1,10-Phenanthroline[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1535-1540
642. LIU Xiao-Ming, NI Zhe-Ming, YAO Ping, XU Qian, MAO Jiang-Hong, WANG Qiao-Qiao.Comparison of Three Reaction Mechanisms for the Water Gas Shift Reaction on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1599-1606
643. LU Hui-Zhe, FENG Zhen-Gao, LI Chang, YUAN Hui-Zhu, QIN Zhao-Hai.Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1623-1628
644. NIU Ji-Nan, QIANG Ying-Huai, WANG Zhi-Hui.Energy Minimization Modeling of Fluorine Substitution for Interlayer Hydroxyl in Kaolinite[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1541-1551
645. GONG Xiao-Xia, DU Ji-Guang, JIANG Gang.Structures and Stabilities of PbmTen (m+n≤6) Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1669-1675
646. LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin.Adsorption and Diffusion of H on Mg2Ni(100) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1448-1456
647. TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han.Adsorption of Urea onto a ZnO(10-10) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1373-1377
648. SUN De-Hui, ZHANG Ji-Lin, REN Hui-Juan, CUI Zhen-Feng, SUN De-Xin.Synthesis, Structure and Chromic Properties of 4,4’-Bipyridine Polyoxomolybdate[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1264-1270
649. MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structural Characteristics and Stability of CnAl+ Small-Size Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1396-1400
650. SUN Long, XIE Ju.Insertion Reactions of Heterocyclic Stable Silylenes into HF, H2O and NH3[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1429-1434
651. ZHAN Wei-Shen, PAN Shi, LI Yuan-Zuo, CHEN Mao-Du.Molecular Design of D5 Analogues for Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1408-1416
652. LI Gan, LUO Wen-Hua, CHEN Hu-Chi.CO Adsorption on α-U(001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1378-1384
653. XU Ling, TANG Chao-Qun, HUANG Zong-Bin.Light Absorption Properties of V-Doped Anatase TiO2[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1401-1407
654. WANG Su-Fan, ZHOU Yun-You, YE Shi-Yong, ZHOU Tao, HUANG Yu-Cheng.Probable Configurations and Spectroscopic Properties of the Inclusion Compound of Cucurbit[7]uril and Riboflavin[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1417-1422
655. KAN Yu-He, WU Kai, ZHU Yu-Lan, HOU Li-Mei, SU Zhong-Min.Charge Transfer Properties of Fluorine-Functionalized Thieno-Tetrathiafulvalene as Organic Field-Effect Materials[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1423-1428
656. LI Xue-Liang, CHEN Jie-Jie, LUO Mei, CHEN Xiang-Ying, LI Pei-Pei.Quantum Chemical Calculation of Hydroxyalkyl Ammonium Functionalized Ionic Liquids for Absorbing SO2[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1364-1372
657. YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng.Structures andMagnetic Properties of Fe6-xAlx Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1391-1395
658. LI Yu-Qiong, CHEN Jian-Hua, CHEN Ye.Electronic Structures and Flotation Behavior of Pyrite Containing Vacancy Defects[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1435-1441
659. YIN Guo-Wei, WEI Wei, XU Jia, LI Zhi-Fen, WANG Bao-Huai, DU Wei-Hong.Interaction of Nickel(II) with Yeast Alcohol Dehydrogenase[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1107-1112
660. JIANG Hong.The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1017-1033
661. HE Xiang-Wei, LONG Hai-Tao, YUAN Gu, Xu Xiao-Jie, ZHOU Ya-Wei.Investigation of Interaction of Small Natural Product Molecules and Human Telomeric G-Quadruplex and Thermal Stabilities of the Complexes by Electrospray Ionization Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1082-1086
662. DENG Chun-Mei, NIU Ying-Li, PENG Qian, SHUAI Zhi-Gang.Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1051-1058
663. CAI Xue, QI Dong-Dong, ZHANG Yue-Xing, BIAN Yong-Zhong, JIANG Jian-Zhuang.Semiconductor Properties of Perylene Diimide Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1059-1064
664. DONG Bo, CHEN Fei-Wu, WEI Mei-Ju.Comparative Study of Two Integration Methods for Solvation Effect Calculation[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1043-1050
665. DUAN Hong-Xia, WANG Rui-Gang, ZHANG Jian-Jun, DONG Yan-Hong, LIANG Xiao-Mei, WU Jing-Ping, WANG Dao-Quan.QSAR of Macrolactone Derivatives with Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1065-1074
666. MAO Xiao-Bo, WANG Chen-Xuan, LIU Lei, MA Xiao-Jing, NIU Lin, YANG Yan-Lian, WANG Chen.Study on the Fine Structure of Polypeptides at Solid-Liquid Interfaces by Scanning Tunneling Microscopy[J]. Acta Phys. -Chim. Sin., 2010,26(04): 850-861
667. WEI Ping, LI Chun-Mei, ZHOU Lu, LIU Ying, LAI Lu-Hua.Substrate Binding and Homo-Dimerization of SARS 3CL Proteinase are Mutual Allosteric Effectors[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1093-1098
668. ZHANG Cheng, YAN Yan, CHEN Li-Tao, MA Chun-An.Photoelectric Properties of 9,9’-Spirobifluorene[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1075-1081
669. JIANG He, WANG Jin-Bo, XIONG Wei, JIA Yun, QIN Rui-Xiang, LIU De-Rong, CHEN Hua.Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by RuCl2[(S)-P-Phos]-[(S)-DAIPEN][J]. Acta Phys. -Chim. Sin., 2010,26(03): 675-678
670. YUN Jiang-Ni, ZHANG Zhi-Yong.Effect of In and Sc Doping on the Electronic Structure and Optical Properties of SrTiO3[J]. Acta Phys. -Chim. Sin., 2010,26(03): 751-757
671. CHEN Heng-Jie, TANG Hai-Yan, CHENG Xin-Lu, WANG Quan-Wu.Ground and Low-Lying Excited States of NaC Molecule[J]. Acta Phys. -Chim. Sin., 2010,26(03): 740-744
672. ZHONG Chong-Gui, JIANG Qing, DONG Zheng-Chao, FANG Jing-Huai, CAO Hai-Xia.Magnetism and Electronic Structures of Triangular Lattice Antiferromagnetic CuFeO2[J]. Acta Phys. -Chim. Sin., 2010,26(03): 769-774
673. WANG Luo-Xin, XU Jie, ZOU Han-Tao, YI Chang-Hai.Effect of Chirality and Size on the Thermal Decomposition of Nitromethane Confined inside Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(03): 721-726
674. QIAN Bao-Hua, MA Wei-Xing, LU Lu-De, YANG Xu-Jie, WANG Xin.Synthesis, Characterization, Crystal Structure and Quantum Chemistry Calculation of an Arenedisulfonate Bridged Zn(II) Coordination Polymer[J]. Acta Phys. -Chim. Sin., 2010,26(03): 610-616
675. WANG Hong-Jie, HU Fan, LI Shen-Min.Mixed Quantum-Classical Dynamics Simulations on the Vibrational Spectral Probe in a SWCT Confined Solvent[J]. Acta Phys. -Chim. Sin., 2010,26(03): 714-720
676. YU Li, ZHENG Guang, HE Kai-Hua, ZENG Zhong-Liang, CHEN Qi-Li, WANG Qing-Bo.Electronic Structure and Magnetism of Transition Metal Doped SnO2[J]. Acta Phys. -Chim. Sin., 2010,26(03): 763-768
677. DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng.Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate[J]. Acta Phys. -Chim. Sin., 2010,26(03): 727-734
678. ZHENG Chun-Song, XU Xiao-Jie, LIU Xian-Xiang, YE Hong-Zhi.Computational Pharmacology of Jingzhi Tougu Xiaotong Granule in Preventing and Treating Osteoarthritis[J]. Acta Phys. -Chim. Sin., 2010,26(03): 775-783
679. LIANG Zhen-Hai, DING Yong-Bo, FAN Cai-Mei, HAO Xiao-Gang, HAN Pei-De.Formation Energy and Electronic Structure of a Sn1-xSbxO2 Solid Solution Electrode[J]. Acta Phys. -Chim. Sin., 2010,26(03): 758-762
680. ZHAO Yi, DONG Dong-Dong, BI Si-Wei.Mechanism of the Model Reaction between CpRu(PH3)2SH and HNCS[J]. Acta Phys. -Chim. Sin., 2010,26(03): 745-750
681. ZHANG Min, ZHENG Yan-Ping, JIANG Xiao-Nan, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bonding in Strength N—H…O=C Hydrogen Bond Trimers[J]. Acta Phys. -Chim. Sin., 2010,26(03): 735-739
682. GAO Yun-Yan, LIU Li-Hua, OU Zhi-Ze, LI Yi, YANG Guo-Qiang, WANG Xue-Song.Biological Activity of a Cholesterol Modified Fullerene/γ-Cyclodextrin Inclusion Complex[J]. Acta Phys. -Chim. Sin., 2010,26(02): 495-501
683. XIAO Hong-Yan, ZHEN Zhen, SUN Huan-Quan, CAO Xu-Long, LI Zhen-Quan, SONG Xin-Wang, CUI Xiao-Hong, LIU Xin-Hou.Molecular Dynamics Simulation of Anionic Surfactant at the Water/n-Alkane Interface[J]. Acta Phys. -Chim. Sin., 2010,26(02): 422-428
684. CHEN Xiu-Min, YANG Bin, TAO Dong-Ping, DAI Yong-Nian.Formation Mechanism of [AlCl]n during Production of Aluminum by AlCl Disproportionation[J]. Acta Phys. -Chim. Sin., 2010,26(02): 415-421
685. LIU Ling-Ling, WANG Yong-Cheng.Spin-Forbidden Reaction Mechanism of CO2 Cleavage Activated by W+ in Gas Phase[J]. Acta Phys. -Chim. Sin., 2010,26(02): 441-446
686. GUO Ci, LIU Cui, YANG Zhong-Zhi.Mobility of Na+ in a G-Quadruplex[J]. Acta Phys. -Chim. Sin., 2010,26(02): 478-486
687. SHI Jian-Cheng, DONG Tao.Control of Vibrational Biresonance in a CalciumIon System[J]. Acta Phys. -Chim. Sin., 2010,26(02): 487-494
688. TANG Dian-Yong, HUANG Xue-Na, ZOU Ting, JIN Cheng, HU Jian-Ping, FU Qin-Chao.Geometric Structures and Electronic Properties of Small Gold-Palladium Binary Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(02): 453-460
689. LI Min-Jie, LI Ya-Jun, PENG Chun-Rong, LU Wen-Cong.Structures and Antioxidant Activities of Lespedezaflavonone from Lespedeza Virgata[J]. Acta Phys. -Chim. Sin., 2010,26(02): 466-470
690. YANG Zhi-Bin, ZHANG Yu-Wen, ZHANG Yun-Yan, DING Wei-Zhong, SHEN Pei-Jun, LIU Yong, ZHOU Yu-Ding, HUANG Shao-Qing.Hydrogen Production fromCoke Oven Gas byMethane Reforming: Thermodynamic Analysis and Experimental Study[J]. Acta Phys. -Chim. Sin., 2010,26(02): 350-358
691. JIANG Fu-Ling, ZHAI Gao-Hong, DING Li, YUE Ke-Fen, LIU Ni, SHI Qi-Zhen, WEN Zhen-Yi.Effects of NO2, OH and OH- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine[J]. Acta Phys. -Chim. Sin., 2010,26(02): 409-414
692. SUN Xi-Yuan, DU Ji-Guang, JIANG Gang.Ab initio Investigation of the Structures and Electronic Properties  of PdO0,±1, PdH0,±1 and PdOH Molecules[J]. Acta Phys. -Chim. Sin., 2010,26(02): 436-440
693. LV Wei, XUE Ying.Activity Prediction of Hormone-Sensitive Lipase Inhibitors Based on Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2010,26(02): 471-477
694. HE Jin-Song, YANG Hong-Wei, CAI Ran, LO Chih-Kang, ZHU Wan-Peng.Hydration of β-Lactoglobulin in Magnetized Water: Effect of Magnetic Treatment on the Cluster Structure of Water and Hydration Properties of Proteins[J]. Acta Phys. -Chim. Sin., 2010,26(02): 304-310
695. CAO Qing-Song, DENG Kai-Ming.Structure Stability and Electronic Properties of C56X10(X=F, Cl, Br, I)[J]. Acta Phys. -Chim. Sin., 2010,26(02): 461-465
696. LEI Yong-Lin, HUO Ji-Chuan.Effect of Alkyl Substitution on the Electronic Structure and Spectrum of Rhodamine[J]. Acta Phys. -Chim. Sin., 2010,26(02): 447-452
697. LI Zhi-Feng, ZHU Yuan-Cheng, ZUO Guo-Fang, TANG Hui-An, LI Hong-Yu.Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH3[Y=CH3, CH2CH3, CH(CH3)2, C(CH3)3] System[J]. Acta Phys. -Chim. Sin., 2010,26(02): 429-435
698. YAO Ping, NI Zhe-Ming, XU Qian, MAO Jiang-Hong, LIU Xiao-Ming, WANG Qiao-Qiao.Supermolecular Interactions in Magnesium-Tin Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2010,26(01): 175-182
699. ZHANG Jia-Hu, WANG Xiu-Jun.Neural Network Approach for a New B3LYP Functional with an Enlarged Training Set[J]. Acta Phys. -Chim. Sin., 2010,26(01): 188-192
700. XU Xiao-Fang, GAO Fang, LI Hong-Ru, ZHANG Sheng-Tao.Excited State Intramolecular Proton Transfer of a Chromophore Linked to Benzotriazole Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(01): 131-140
701. HE Shu-Heng, PU Min, LI Jun-Nan, HE Jing, EVANS David G..Assembly, Structure and Properties of Acid Orange 7-Pillared Zn/Al Hydrotalcite[J]. Acta Phys. -Chim. Sin., 2010,26(01): 259-264
702. FENG Chang-Jun.Mathematical Model for Retention Indices, Chiral Index and Electrotopological State Indices for AtomTypes of Chiral Organic Acids[J]. Acta Phys. -Chim. Sin., 2010,26(01): 193-198
703. CHEN Xiao-Hua, FAN Yong-Ming, CAO Chun-Yu, HU Hong-Zhi.Optical Characteristics of Lignin with a Quinoid Structure[J]. Acta Phys. -Chim. Sin., 2010,26(01): 125-130
704. LIU Hai-Bo, QIU Yong-Qing, SUN Shi-Ling, SUN Xiao-Na, SU Zhong-Min.DFT Study on the Nonlinear Optical Properties of Bisimidazole and Bistriazole Benzenes and Their Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(01): 120-124
705. LIU Hai-Bo, XU Jun, PENG Yong, ZHOU Jia-Ju, XIAO Pei-Gen.Targets of Danshen’s Active Components for Activating Blood Circulation Activities[J]. Acta Phys. -Chim. Sin., 2010,26(01): 199-205
706. WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin.cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(01): 149-154
707. MA Chun-An, LIU Ting, CHEN Li-Tao.CO and H Adsorption on Pt/WC(0001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(01): 155-162
708. REN Xue-Feng, REN Ai-Min, WANG Qin, FENG Ji-Kang.Structural and Optical Properties of meso-Substituted Porphyrin Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(01): 110-114
709. ZHU Hui, WANG Mei, CHENG Ling-Li, ZHU Rong-Rong, SUN Xiao-Yu, YAO Si-De, WU Qing-Sheng, WANG Shi-Long.Photoionization and Photoexcitation Mechanisms of Salicylic Acid[J]. Acta Phys. -Chim. Sin., 2010,26(01): 87-93
710. LV Ran, GAO Tao, LI Xi-Bo, LUO Jiang-Shan, TANG Yong-Jian.Elastic and Thermodynamic Properties of Zinc-Blende ZnTe under High Temperature and Pressure[J]. Acta Phys. -Chim. Sin., 2010,26(01): 13-17
711. HE Wen-Ying, YAO Xiao-Jun, HU Zhi-De, CHEN Guang-Ying.Comparison between Psoralen and Isopsoralen Binding to Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2010,26(01): 221-229
712. SONG Jian-Min, LIU Dong-Zhou, WANG Yun-Ming, LIU Li-Fang, KANG Yan-Shuang, WANG Bao-Zhu, ZHU Ling-Xin, LIU Shu-Hua.Density Profile and Solvation Force for Hyperbranched Polymerization Fluids Confined in Parallel Plates[J]. Acta Phys. -Chim. Sin., 2010,26(01): 169-174
713. WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHAO Xiao-Jie, ZHANG Hong-Xing.Electronic Structures and Optical Properties of Indolocarbazole Isomers[J]. Acta Phys. -Chim. Sin., 2010,26(01): 115-119
714. ZHANG Sheng-Fei, SUN Li-Li, XU Jun-Bo, ZHOU Han, WEN Hao.Dissipative Particle Dynamics Simulations on the Structure of Heavy Oil Aggregates[J]. Acta Phys. -Chim. Sin., 2010,26(01): 57-65
715. PENG Hong-Liang, YU Xian-Yong, YI Ping-Gui, WANG Zhao-Xu, LI Xiao-Fang, WANG Tao, ZHOU Ji-Ming.Intramolecular Proton Transfer Reaction and Solvent Effects in 2-(3-Mercapto-2-pyridyl)benzimidazole[J]. Acta Phys. -Chim. Sin., 2010,26(01): 141-148
716. XU Xin, WANG Xiao-Jing, HU Zhong-Hua, LIU Ya-Fei, WANG Chen-Chen, ZHAO Guo-Hua.Influence of Sol-Gel and Dip-Hydrothermal Preparation Methods on Structure and Performance of TiO2/AC Photocatalysts[J]. Acta Phys. -Chim. Sin., 2010,26(01): 79-86
717. WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao.Direct Ab initio Dynamics on the Reaction o fMethanethiol and Hydrogen Atom[J]. Acta Phys. -Chim. Sin., 2010,26(01): 183-187
718. LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan.Electrochemical Dissolution Trends of Pb-Containing Al Alloy Surfaces[J]. Acta Phys. -Chim. Sin., 2010,26(01): 163-168
719. CHEN Jin-Can, CHEN Lan-Mei, LIAO Si-Yan, ZHENG Kang-Cheng.Hydrolysis Mechanismof the Antitumor Complex [HL][trans-RuIIICl4L2] (L=2-NH2-5-Me-STz)[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2543-2550
720. ZUO Zhi-Jun, HUANG Wei, HAN Pei-De, LI Zhi-Hong.CO and H2 Molecules Adsorption on Cu(111) Surface and Solvent Effects[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2507-2512
721. LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan.Prediction of the Surface Segregation of Trace Elements on the Al(100) Surface by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2519-2523
722. LIU Yue, LI Xiao-Qin, XU Hai-Song, QIAO Hui.Classification Modeling and Recognition of Protein Fold Type[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2558-2564
723. HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue.QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2524-2530
724. CHEN Ai-Min, XU Shu-Fen, NI Zhe-Ming.Synthesis, Structure and Growth Mechanism of Aluminum Borate Nanorods[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2570-2574
725. WANG Qing-Gao, YANG Zong-Xian, WEI Shu-Yi.DFT+U Study on the Interaction of Water Molecule and Ceria (111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2513-2518
726. ZHANG Dong-Dong, ZHOU Li-Xin.Interaction of a trans-Palladium(II) Complex Containing Planar Amine Ligands with DNA Bases[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2551-2557
727. CUI Xiao-Ying, JIA Jian-Feng, YANG Bin-Sheng, WU Hai-Shun.Stability Comparison between (BCO)12 and (CH)12 by Ring Strain Analysis[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2501-2506
728. ZHANG Shu-Dong, ZHANG Hai-Fang, TZENG Wen-Bi.UV Resonant Two-Photon Ionization Spectrum of 1-Naphthol[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2488-2492
729. ZHENG Hui, SHEN Liang, BAI Bin.Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2531-2536
730. LI Ye, HAN Wei-Wei, LIAO Ming-Xia.Spectroscopic and Crystal Structural Analyses of Zinc (II) Tetraphenylporphyrin J-aggregates[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2493-2500
731. LI Xiao-Jing, LI Jing, WANG Chuan-Kui.Two-Photon Absorption Properties of Two Kinds of Compounds with Fluorene as Centre[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2319-2324
732. YANG Zong-Xian, YU Xiao-Hu, MA Dong-Wei.Adsorption and Diffusion of Oxygen Atomon Pt3Ni(111) Surface with Pt-Skin[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2329-2335
733. NI Zhe-Ming, XU Qian, YAO Ping, MAO Jiang-Hong, LIU Xiao-Ming.Influence of Interlayer Water Content on theMechanical Properties of Mg3Al-LDHs-Cl[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2325-2328
734. LV Cun-Qin, LING Kai-Cheng, WANG Gui-Chang.Decomposition of Methylamine on the Clean and P Modified Mo(100) Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2336-2342
735. XU Si-Chuan, MA Li-Ying, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, ZHANG Xing-Kang.H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2312-2318
736. ZHAO Ya-Hua.Hydrolysis Mechanism of New Anticancer Drug Transplatin Analogues Containing One Nonplanar Heterocyclic Amine Ligand[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2350-2356
737. WANG Wei-Bin, YIN Jian-Zhong, SUN Li-Hua, FENG En-Min.Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2291-2295
738. ZHU Yue, PU Min, HE Jing, EVANS David G..Photoisomerization Mechanism of the Trans-cis Azobenzene Sulphonate Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2296-2304
739. ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, CHEN Shu, TAN Ming-Qiu.Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2305-2311
740. LI Xu, XU Sheng-Hua, SUN Zhi-Wei.Brownian Dynamics Simulation of the Influence of Hydrodynamic Interaction on Particle Coagulation[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2130-2136
741. CHEN Fei-Wu, ZHAO Xiao-Hong.Iterative Solution of Large-Scale Linear Equations[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2143-2146
742. LIU Yan-Zhu, ZHANG Ling, LI Xia, LI Yong-Xiu.Comparison among the Spectral Properties ofMethyl Salicylate and Its Nitration Products by Iron (III) Nitrate[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2118-2122
743. MANG Chao-Yong, ZI Jun-Qing, ZHAO Xia, WU Ke-Chen.The Lowest Triplet Excited States of Ph3PAuXand Ph3AsAuX(X=Cl, Br)[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2113-2117
744. CHEN Song, MA Chun-An, CHU You-Qun, MAO Xin-Biao, BAI Yun-Shan, CHEN Liang.Effect of the Interaction between Nitrobenzene and Ionic Liquids on the Transfer Coefficient of the Nitrobenzene Electrochemical Reduction[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2005-2010
745. ZHAN Wei-Shen, PAN Shi, LI Yuan-Zuo, CHEN Mao-Du.A Comparison of Indoline Dyes as Photosensitizers in Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2087-2092
746. CAI Wan-Fei, WANG Xiao-Hui, LI Lai-Cai, TIAN An-Min.Mechanism for the CuX-Catalyzed (X=I, Br) Intramolecular O-Arylation Reaction of N-(ortho-chlorophenyl)benzamide[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2101-2106
747. GAO Ting-Hong, LIU Rang-Su, ZHOU Li-Li, TIAN Ze-An, XIE Quan.Formation Properties of Cluster Structures during the Rapid Solidification of Liquid Ca7Mg3 Alloy[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2093-2100
748. WANG Wei-Ning, LI Hong-Qi, ZHANG Yan, ZHANG Cun-Lin.Correlations between Terahertz Spectra and Molecular Structures of 20 Standard α-Amino Acids[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2074-2079
749. SHI Zhong-Feng, JIN Jing, LI Lei, XING Yong-Heng, NIU Shu-Yun.Syntheses, Structures, and Surface Photoelectric Properties of Co-btec Complexes[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2011-2019
750. MA Shi-Tang, LIU Pei-Xun, LONG Wei, YU Jie, XU Yang.Effects of the Multi-Target Capability of Xuebijing and Its Inflammatory Pharmacodynamic Material Basis[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2080-2086
751. GUO Qing-Lian, LI Ran, JIANG Feng-Lei, TU Jian-Cheng, LI Lin-Wei, LIU Yi.Characterization of the Interactions between Itraconazole and Human and Bovine Serum Albumins by a Spectroscopic Method[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2147-2154
752. LIU Jie-Xiang, WEI Xian, ZHANG Xiao-Guang, HAN En-Shan.Acidities of Cu-[M’]MORand Ag-[M’]MOR (M’=B, Al, Ga, Fe)[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2123-2129
753. LIU Tao, SUN Mao-Tang, DONG Xiao-Wu, REN Xin, YANG Xin, DU Li-Lin, HU Yong-Zhou.Structure-Based Drug Design, Synthesis and Antitumor Activities of Novel CDK7 Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2107-2112
754. SUN Qiang, SHI Jin-Sheng.s1p1 Configurational Energy Levels in Different Hosts[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2137-2142
755. YU Xian-Yong, PENG Hong-Liang, HUANG Hao-Wen, WANG Zhao-Xu, ZHENG Bai-Shu, LI Xiao-Fang, YI Ping-Gui, CHEN Zhong.NMR Studies on Interactions between Diperoxovanadate and 1-Ethyl-1H-Imidazole[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1779-1784
756. QI Jun-Jie, YANG Ya, LIAO Qing-Liang, HUANG Yun-Hua, LIU Juan, ZHANG Yue.Fabrication and Characterization of In/ZnO-SiOx Core-Shell Nanocable Heterostructures[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1721-1724
757. ZHAO Jian-Wei, WANG Fen-Ying, JIANG Lu-Yun, YIN Xing, LIU Yun-Hong.Breaking Behavior of a Bicrystal Copper Nanowire Studied Using a Fourier Transformation Method[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1835-1840
758. LUO Shan-Shan, QIU Yong-Qing, LIU Xiao-Dong, LIU Chun-Guang, SU Zhong-Min.Second-Order Nonlinear Optical Properties of a Series of Y-Shaped Organic Molecules with a Thiazole Chromophore[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1867-1873
759. LIANG Jing-Xia, JIA Wen-Hong, ZHANG Cong-Jie, CAO Ze-Xing.Unusual Boron-Carbon Compounds Containing Planar Tetracoordinate and Pentacoordinate Carbons[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1847-1852
760. DU Xiao-Ming, WU Er-Dong.Modeling the Supercritical Adsorption of Hydrogen on A-and X-Type Zeolites with a Lattice Density Function[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1823-1828
761. ZHANG Fu-Lan, LI Lai-Cai, TIAN An-Min.Ethane Adsorption and Decomposition on Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1883-1889
762. YING Xiao, PENG Chun-Chao, TANG An-Min, WANG Xiao-Chun, LIU Hai-Yang, CHANG Chi-Kwong.Electronic Spectra and Second-Order Nonlinear Optical Properties of Binaphthyl Bridged Chiral Bis-Porphyrins[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1895-1905
763. ZHANG Zi-Ying, YANG De-Lin, LIU Yun-Hu, CAO Hai-Bin, SHAO Jian-Xin, JING Qun.Electronic Structures and Optical Properties of BaTiO3[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1731-1736
764. YANG Xiang-Yan, ZHANG Yi-Heng, DING Lan, WANG Han-Qing.Cytotoxic Activity of a Natural ProductWangzaozin A[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1749-1755
765. YUAN Xian-Rui, SHANG Zhen-Hua, LI Run-Yan, LIU Ying-Hua, CHEN Xiao-Xia, ZHANG Hui-Li, XIU Yong.N—N Rotational Barriers in N’-arylideneacetohydrazide and Molecular Conformation[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1785-1790
766. CHEN Yu-Min, DENG Ke, QIU Xiao-Hui, WANG Chen.Determination of the Adsorption Sites of tert-Butylamine Molecules on a Cu(111) Surface with a Co-Adsorbed CO Monolayer[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1485-1489
767. WU Yang, ZHANG Tian-Tian, YU Ning.Interaction between 1-Ethyl-3-Methyl-Imidazolium Cation and Asparagine Anion[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1689-1696
768. ZHOU Ai-Song, ZHOU Li-Chuan, LI Shen-Min.Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I2 in the Water Pool of Reverse Micelles[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1572-1580
769. CHEN Yuan, YUAN Zhe-Ming, ZHOU Wei, XIONG Xing-Yao.A Novel QSAR Model Based on Geostatistics and Support Vector Regression[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1587-1592
770. LI Ping, TAN Ning-Xin, RAO Han-Bing, LI Ze-Rong, Chen Yu-Zong.Classification Models for HERG Potassium Channel Inhibitors Based on the Support Vector Machine Approach[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1581-1586
771. WEI Qing, XU Bao-En, SUN Cui-Hong, LI Xiao-Yan, MENG Ling-Peng, REN Lei.Reaction Mechanism and Topological Analysis of Electronic Density for the Reaction of HNCS with Cl[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1623-1628
772. CAO Yu-Cai, LI You.Dearsenication of Liquid Hydrocarbons and Interaction between Arsenic Compounds and Cuprous Probes[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1495-1503
773. JIANG Shi-Yu, TENG Bo-Tao, YUAN Jin-Huan, GUO Xiao-Wei, LUO Meng-Fei.Adsorption and Oxidation of CO over CeO2(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1629-1634
774. LIANG Xiao-Jing, CUI Li, WU De-Yin, TIAN Zhong-Qun.Structures and Vibrational Spectra of Adenine and Protonated Adenine[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1605-1610
775. WANG Chun-Guang, XING Yong-Heng, XIE Yan, LI Zhang-Peng, LI Jing, ZENG Xiao-Qing, GE Mao-Fa.Syntheses, Structures and Luminescent Properties of the Heterometallic Complexes [Ln2Zn2(2,5-pydc)5(H2O)2]·4H2O[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1545-1549
776. NI Bi-Lian, CAI Ya-Ping, LI Yi, DING Kai-Ning, ZHANG Yong-Fan.Geometries and Electronic Structures for the Adsorption of Li on Si(001) Surface with Different Coverages[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1535-1544
777. ZHENG Zheng, LIU Zhen-Ming, ZHANG Liang-Ren.A Combined Method for Determining Reaction Transition State Geometry and Energy[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1439-1442
778. ZHAO Jian-Wei, LIU Hong-Mei, NI Wen-Bin, GUO Yan, YIN Xing.Electron Transfer Studied at theMolecular Level[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1472-1480
779. JIANG Yu-Ren, XU Hui, CHEN Fang-Jun, MA Guan-Jun.Molecular Docking of the Acetylcholinesterase Inhibitor Corydaline and Virtual Screening of Open Ring Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1379-1384
780. HUANG Xiao-Xuan, XU Xuan.Ir-Hg Interactions and the Nature of Redox Reactions in Ir(CO)Cla(Ph2Ppy)2HgClb(HgCl2)c (a, b=1, 2|c=0, 1)[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1362-1366
781. ZHONG Ai-Guo, WU Jun-Yong, YAN Hua, JIN Yan-Xian, DAI Guo-Liang, JIANG Hua-Jiang, PAN Fu-You, LIU Shu-Bin.Structure, UV-Vis Spectroscopy and Reactivity Properties of MelamineMetal(II) Complexes[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1367-1372
782. XU Si-Chuan, DENG Sheng-Rong, MA Li-Ying, SHI Qiang, GE Mao-Fa, ZHANG Xing-Kang.Active Sites for Retinal Binding to Bovine Rhodopsin[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1290-1296
783. LI Jun, FENG Jie, LI Wen-Ying.Thermochemical Reaction Representation of Shenfu Dongshen Inertinite and Vitrinite[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1311-1319
784. SHAO Shuang, QIU Jin.Effecting of Metal Ions on the Interaction between Zidovudine and Bovine Serum Albumin[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1342-1346
785. FU Yi-Zheng, LIU Ya-Qing, LAN Yan-Hua.Molecular Dynamics Simulation on Compatibility of Hydroxyl-Terminated Polybutadiene/Plasticizer Blends[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1267-1272
786. SHI Jie-Hua, XIAO Ke-Ke, LV Yuan-Yuan.Host-Guest Interactions of β-Cyclodextrin with Enantiomers of Ethyl α-Chloropropionates[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1273-1278
787. PANG Xian-Yong, XING Bin, WANG Gui-Chang, YOSHITADA Morikawa, JUNJI Nakamura.Formate Adsorption on Cu(110), Ag(110) and Au(110) Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1352-1356
788. TAO Chang-Gui, FENG Hai-Jun, ZHOU Jian, LV Ling-Hong, LU Xiao-Hua.Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1373-1378
789. LIU Ying, ZHAO Xu, PAN Yan, ZHAO Jing-Zhe, WANG Zi-Chen.Facile Preparation of Hollow Hydroxyapatite Microspheres[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1467-1471
790. DENG Yi-Bin, HU Bing-Wen, ZHOU Ping.Solid-State NMR Studies of Structures and Molecular Motions for the Spidroin-Like Polymers[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1427-1433
791. LV Wen, LV Wei, NIU Yan, LEI Xiao-Ping.HomologyModeling andMolecular Docking on Muscarinic M1 Receptor[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1259-1266
792. GAO Fei-Xue, YANG Jun-Lin, LIU Ya-Jun.Progress in Chinese Theoretical Chemistry in 2008[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1244-1248
793. NIU Ji-Nan, QIANG Ying-Huai.Molecular Dynamics Simulation on Structure of Water Molecules in a Kaolinite-Water System[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1167-1172
794. SI Wei-Jiang, ZHUO Shu-Ping.Additivity of Group Contribution of Electron Correlation Energies in Linear Alkyl Fluorides[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1131-1135
795. ZENG Fan-Gui, JIA Jian-Bo.Reaction Types and Kinetics of Methane Generation from Huolinhe Lignite Pyrolysis by TG/MS Experiment and Quantum Chemical Calculations[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1117-1124
796. WANG Fang-Bin, PENG Yong, FAN Mei-Yi, LIU You-Nian, HUANG Ke-Long.Synthesis of Glutathionyl Ferrocene and Its Interaction with Bovine Serum Albumin[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1125-1130
797. ZHANG Li, NIU Shu-Yun, JIN Jing, SUN Li-Ping, SHI Zhong-Feng, LI Lei.Preparation and Light-Induced Surface Electron Behavior of Ni(II) Based on Aromatic Polycarboxyl Acids[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1161-1166
798. QI Qi, SUN Yue-Ming, HA Yong-Quan.Structures and UV-Vis Absorption Spectra of 1,8-Naphthalimide Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1143-1148
799. ZHENG Neng-Wu, ZHANG Tian-Yi.Calculation of He Atom Ground-State Energy Using Double Generalized Laguerre Polynomial in the Weakest Bound Electron Potential Model Theory[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1093-1096
800. WANG Rong, JIANG Gang, MENG Da-Qiao, ZHU Zheng-He.Potentional Energy Functions and the First Vertical Ionization Potential of XOn+ (X=Ru, Rh, Pd|n=0, 1)[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1103-1106
801. SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu.Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1053-1058
802. ZHANG Hai-Quan, ZHAO Li-Cheng, ZHAI Jing,, LIU Wen-Ke, LI Ying, ZHANG Shuai.Influence of Interchain and Self Intrachain Aggregations on Photoluminescence of a Poly-Phenylenevinylene Derivative[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1156-1160
803. GE Gui-Xian, TANG Guang-Hui, JING Qun, LUO You-Hua.Interaction of CO with PalladiumClusters Pdn (n=1-8)[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1195-1200
804. ZHAI Cui-Ping, LIU Xue-Jun, ZHAO Yang, WANG Jian-Ji.NMR Study on the Aggregation of [C4mim][BF4] in D2O and CDCl3[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1185-1189
805. SUN Xiu-Liang, HUANG Chong-Pin, ZHANG Jie, CHEN Biao-Hua.Location of Al and Acid Strength of Brφnsted Acid in Beta Zeolite[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1136-1142
806. ZHANG Xiao-Yi, LIU Bin, HE Hong-Qiu, YANG Dong, WANG Cun-Xin.Human Immunodeficiency Virus Integrase Pharmacophore Model Derived from Diketoacids Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 817-824
807. NI Zhe-Ming, MAO Jiang-Hong, PAN Guo-Xiang, XU Qian, LI Xiao-Nian.Mechanism of Palladium-Catalyzed Methanol Decomposition for Hydrogen Production[J]. Acta Phys. -Chim. Sin., 2009,25(05): 876-882
808. MA Yan-Yun, ZENG Jie, XIA You-Nan.Synthesis of Gold Nanostructures with Controlled Morphologies from AuCl(Oleylamine) Complex[J]. Acta Phys. -Chim. Sin., 2009,25(05): 1026-1032
809. SU Rong, XUE Wei-Dong, FENG Yong, WANG Jian-Hua, YI Dan.Sensitization Mechanism of Tris(8-hydroxyquinoline)iron (III) on TiO2 Anatase (101) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(05): 947-952
810. XU Hai, HE Feng, YANG Bing, ZHANG Hou-Yu, LIU Sui-Jun, GU Xin, LIU Dan-Dan, LIU Xiao-Dong, YU Jing-Sheng, MA Yu-Guang.Ground, Excited Structures and Photoelectronic Properties of Poly(p-phenylenevinylene) Oligomers with Biphenyl Bridge[J]. Acta Phys. -Chim. Sin., 2009,25(05): 869-875
811. KONG Hao, LIU Xin-Guo, XU Wen-Wu, ZHANG Qing-Gang.A Quasi-Classical Trajectory Study on the Effect of Reagent Vibrational Excitation on the Reaction of He+H+2→HeH++H[J]. Acta Phys. -Chim. Sin., 2009,25(05): 935-940
812. YANG Zhong-Zhi, LIU Yong-Jun.Calculation of the 9 Low-Energy Sructures of (H2O)11 Clusters Using the Accurate Ab Initio Method and the ABEEM/MM Model[J]. Acta Phys. -Chim. Sin., 2009,25(05): 928-934
813. WANG Jie, XU Sheng-Hua, SUN Zhi-Wei, ZHOU Hong-Wei.Immobilization of Charged Colloidal Crystals in a Polymer Matrix[J]. Acta Phys. -Chim. Sin., 2009,25(05): 970-976
814. LEI Qiang-Hua, CHEN Chang-An, XIONG Yi-Fu.Thermodynamic Hydrogen Isotopic Effect of Mg2NiQ6 (Q=H, D, T)[J]. Acta Phys. -Chim. Sin., 2009,25(05): 941-946
815. XIE Hui, LIU Chao, LIU Bin-Wu.Molecular Dynamics Simulation of Gas Mixture Flow in Nanochannel[J]. Acta Phys. -Chim. Sin., 2009,25(05): 994-998
816. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
817. LIU Xia, ZHENG Yu-Gui.Inhibition Behavior of Two Imidazoline-Based Inhibitors with Different Hydrophilic Groups in Single Liquid Phase and Liquid/Particle Two-Phase Flow[J]. Acta Phys. -Chim. Sin., 2009,25(04): 713-718
818. GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, XU Ying, ZHENG Jin-De.Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO2L 2-n*an (L=F-, CO2-3, NO-3; n=0-6, a=1, 2)[J]. Acta Phys. -Chim. Sin., 2009,25(04): 655-660
819. NI Zhe-Ming, XU Qian, PAN Guo-Xiang, MAO Jiang-Hong.Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(04): 792-805
820. SUN Ke-Ju, LI Wei-Xue, FENG Zhao-Chi, LI Can.Resonance Raman Spectrumof Fe-AlPO4-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2009,25(04): 606-610
821. SUN Ni-Yue, LU Tao, CHEN Ya-Dong, HAO Lan-Hu, XU Yan, LI Rui-Jun.3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 645-654
822. MEI Hu, LIU Li, YANG Li, LI Jian, YAN Ning, WANG Qin.Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for AtomTypes[J]. Acta Phys. -Chim. Sin., 2009,25(04): 747-751
823. LI Zhang-Peng, XING Yong-Heng, ZHANG Yuan-Hong, BAI Feng-Ying, ZENG Xiao-Qing, GE Mao-Fa.Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate[J]. Acta Phys. -Chim. Sin., 2009,25(04): 741-746
824. WU Xiao-Min, ZU Yuan-Gang, YANG Zhi-Wei, FU Yu-Jie, ZHOU Li-Jun, YANG Gang.Temperature-Controlled Molecular Dynamics Studies on the Folding Mechanism of the Tubulin Active Peptides[J]. Acta Phys. -Chim. Sin., 2009,25(04): 773-782
825. CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. -Chim. Sin., 2009,25(04): 783-791
826. CUI Wei, ZHANG Huai, JI Ming-Juan.Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 668-676
827. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J]. Acta Phys. -Chim. Sin., 2009,25(04): 635-639
828. LIU Hai-Yang, LENG Ke, HU Jun, YING Xiao, XU Zhi-Guang, CHANG Chi-Kwong.Effect of Meso-Substituents on β 1H-NMR of A3 Type Corrole[J]. Acta Phys. -Chim. Sin., 2009,25(04): 694-700
829. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
830. ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, TAN Ming-Qiu.Total Energy Calculations on the Geometry Structure of Pt/Cu(001)-p(2×2)-O Surface[J]. Acta Phys. -Chim. Sin., 2009,25(03): 567-574
831. HOU Ji-Xuan, SI Li-Ming.Optimization Theory for Neighbor List Algorithmin Fluid System Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(03): 430-434
832. LIU Yi-Liang, YANG Bin-Wei, JIANG Gang.Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(03): 435-440
833. WAN Li-Hua, YA Ke-Feng, LI Xiao-Sen, FAN Shuan-Shi.Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor[J]. Acta Phys. -Chim. Sin., 2009,25(03): 486-494
834. SHAO Qing; LV Ling-Hong; LU Xiao-Hua; WEI Ming-Jie; ZHU Yu-Dan; SHEN Wen-Feng.Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement[J]. Acta Phys. -Chim. Sin., 2009,25(03): 583-589
835. DU Xiao-Ming, WU Er-Dong.Behavior of Adsorbed Hydrogen Molecules on Zeolites[J]. Acta Phys. -Chim. Sin., 2009,25(03): 549-554
836. ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung.Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(03): 417-422
837. CHEN Cong, LI Wei-Zhong.Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions[J]. Acta Phys. -Chim. Sin., 2009,25(03): 507-512
838. ZHANG Xu, CHU Wei, CHEN Jian-Jun, DAI Xiao-Yan.Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide[J]. Acta Phys. -Chim. Sin., 2009,25(03): 451-456
839. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
840. WU Ding-Hong, XU Xiao-Jie.Computational Simulation of Benefiting Qi and Activating Blood Mechanismof Traditional Chinese Medicine[J]. Acta Phys. -Chim. Sin., 2009,25(03): 446-450
841. ZHANG Guo; BAI Fu-Quan; ZHOU Xin; LIU Tao; PAN Qing-Jiang; FU Hong-Gang; ZHANG Hong-Xing.Adsorption of Thiophene and the Mixture of Thiophene and Iso-octane on MCM-22 Zeolite by Monte Carlo Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(02): 218-222
842. LUO Xiao-Yan; JIA Wen-Hong; ZHANG Cong-Jie.Structure and Electronic Properties of InnNa and InnNa+(n=2-8) Clusters[J]. Acta Phys. -Chim. Sin., 2009,25(02): 261-266
843. PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
844. LI Xu; XU Sheng-Hua; SUN Zhi-Wei.A Brownian Dynamics Simulation to Study the Influence of Gravity on the Process of Particle Coagulation in Suspension[J]. Acta Phys. -Chim. Sin., 2009,25(02): 207-212
845. XI Hai-Tao; GAO Ya-Jun; SUN Xiao-Qiang; YIN Kai-Liang; CHEN Cheng-Lung.Binding Energy of the Electron Acceptor Cyclobis (Paraquat-Phenylene) Tetracationic Cyclophane and Electron Donating Phenyl Ether Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(02): 377-381
846. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
847. ZHAO Wei; WANG Chang-Sheng.Effects of Substituents on the Reaction Barriers of the Intramolecular α-Hydrogen Transfer in Organometallic TantalumComplexes[J]. Acta Phys. -Chim. Sin., 2009,25(02): 360-364
848. CUI Ming-Xia; DONG Shi-Hong; WANG Wen-Liang; YIN Shi-Wei; LV Jian.Electronic Structures and Spectroscopic Properties of 4-[(1,2-Diphenyl)-4’-(N,N-diphenyl-4-vinylbenzenamine)] Biphenyl and Its Difluorinated Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(02): 347-352
849. YOU Xiao-Li; XU Bu-Yi; LI Quan; ZHAO Ke-Qing.Electronic Spectra and Nonlinear Optical Properties of Thiazole Chromophores[J]. Acta Phys. -Chim. Sin., 2009,25(02): 314-318
850. HOU Ruo-Bing; LI Wei-Wei; YI Xiang-Hui.Molecular Geometries and Electronic Structures of Adducts between 2’-Deoxycytidine-5’-monophosphate Acid and Hydroxyl Radical[J]. Acta Phys. -Chim. Sin., 2009,25(02): 291-298
851. CHEN Shan-Jun; DAI Wei; LUO Jiang-Shan; TANG Yong-Jian; WANG Chao-Yang; SUN Wei-Guo.Simulation of Methane Adsorption in AFS Molecular Sieves[J]. Acta Phys. -Chim. Sin., 2009,25(02): 285-290
852. DU Ye-Ping; CHEN Jing-Chao; FENG Jing.Mechanical Properties and Electronic Structures of Various SnO2 Crystal Structures[J]. Acta Phys. -Chim. Sin., 2009,25(02): 278-284
853. ZHAO Qing-Xun; GENG Bo; WANG Shu-Biao; BIAN Fang; GUAN Li; LIU Bao-Ting.Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing[J]. Acta Phys. -Chim. Sin., 2009,25(01): 183-186
854. LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong.Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 121-125
855. LI Xiang-Fu; CHEN Hong-Shan; MENG Fan-Shun; LIU Bai-Xing.Melting Behavior of (AgI)n Clusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(01): 103-106
856. LIU Jun; LIU Yu; CHEN Xi-Ming; DONG Hui-Ning.Electronic Structures of New Half-Metal Material CrFe2O4[J]. Acta Phys. -Chim. Sin., 2009,25(01): 107-112
857. LIU Jie-Xiang; WEI Xian; ZHANG Xiao-Guang; WANG Gui-Xiang; HAN En-Shan; WANG Jian-Guo.NOx Adsorption in [Ag]-AlMOR Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2009,25(01): 91-96
858. YOU Hui; ZHAO Bo; WANG Zheng-Wu.Mesoscopic Simulation on Phase Behavior of Sodium Polyoxyethylene Fatty Alcohol Sulfate in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 67-73
859. ZHANG Cai-Rong; WU You-Zhi; CHEN Yu-Hong; CHEN Hong-Shan.Geometries, Electronic Structures and Related Properties of Organic Dye Sensitizers JK16 and JK17[J]. Acta Phys. -Chim. Sin., 2009,25(01): 53-60
860. ZHANG Fu-Chun; ZHANG Zhi-Yong; ZHANG Wei-Hu; YAN Jun-Feng; YUN Jiang-Ni.Electronic Structure of PbxSr1-xTiO3[J]. Acta Phys. -Chim. Sin., 2009,25(01): 61-66
861. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
862. QU Shuang-Shuang; SUN Wei-Guo; WANG Yu-Jie; FAN Qun-Chao.Full Vibrational Energy Spectra and Dissociation Energies for Some Electronic States of Diatomic Halogen Molecules[J]. Acta Phys. -Chim. Sin., 2009,25(01): 13-18
863. TU Zhe-Yan; LI Xiang-Yuan; FU Ke-Xiang; HE Fu-Cheng.A Sphere-Interface Model for the Solvent Reorganization Energy in an Electron Transfer Reaction at the Solvent/Conductor Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 1-5
864. LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu.Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 6-12
865. FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua.Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Phys. -Chim. Sin., 2009,25(01): 187-190
866. LI Hui-Xue; WANG Xiao-Feng; DONG Xiao-Ning; YUAN Kun; ZHU Yuan-Cheng; XIAO Tai.Structures and Properties of Nicotinic Acid Dimer[J]. Acta Phys. -Chim. Sin., 2009,25(01): 161-168
867. YU De-Cai; CAO Wen-Juan; YU Xu-Dong.Scale of Element Electronegativity by Intensive Electrostatic Potential of Atomic Nucleus and Quantity of Electricity of Atomic Valence Shell[J]. Acta Phys. -Chim. Sin., 2009,25(01): 155-160
868. LI Jun, FENG Jie, LI Wen-Ying, CHANG Hai-Zhou, XIE Ke-Chang.Determining Influences of the Aggregative State of Deoxidized Coal on Its Extraction by Molecular Mechanics and Molecular Dynamics Analysis[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2297-2303
869. LIU Ya-Ming, DAI Xian-Qi, YAO Shu-Wen, HOU Zhen-Yu.Adsorbed-H Induced Metallization of ZnO(10-10) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2293-2296
870. MA Miao-Rui, YANG Li-Juan, LIU Qian, LIU Hui, WEI Yu.Effect of Ferrihydrite Sub-microstructure on Its Reactivity[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2282-2286
871. ZHANG Jian-Po, ZHOU Xin, BAI Fu-Quan, ZHANG Hong-Xing.Structures and Spectroscopic Properties for a Series of [Os(II)(CO)3(tfa)(L)] (L=O^O, O^N, N^N) Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2243-2248
872. YAN Lin-Fang, HU Gui-Xiang, XU Jing, ZHAO Wen-Na, YU Qing-Sen.3D-QSAR Models on Cholesteryl Ester Transfer Protein Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2249-2256
873. CHEN Xin, LI Ying.Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2229-2235
874. YAN Chao-Qun, WAN Hui, GUAN Guo-Feng.Prediction of Melting Points for 1,3-Disubstituent Imidazolium Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2198-2202
875. CHEN Wen-Bin, TAO Xiang-Ming, SHANG Xue-Fu, TAN Ming-Qiu.STM Images of a W(100) c(2×2) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2185-2190
876. SHEN Xin-Chun, WANG Wen-Qing, GONG Yan, ZHANG Yan.Dynamical Spin Chirality and Magnetoelectric Effect of α-Glycine[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2153-2158
877. WANG Xiao-Lu; WAN Hui; GUAN Guo-Feng.Structure and Interaction of Ion-Pairs of [EPy]Cl and [EPy]Br in Gas and Liquid Phases[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2077-2082
878. GAO Li-Guo; SONG Xiao-Li; CHEN Xiao-Xia; WANG Yong-Cheng.C—S Activation of CS2 by Y+ in Gas Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2083-2088
879. YUAN Kun; LIU Yan-Zhi; ZHU Yuan-Cheng; ZHANG Ji.Hydrogen-Bonded Complex between Ozone and Thioperoxy Radical in Gas-Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2065-2070
880. LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms of HCHO+X(X=F, Cl, Br)[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2053-2058
881. MAO Jiang-Hong; NI Zhe-Ming; PAN Guo-Xiang; XU Qian.Mechanism of the Copper-Catalyzed Water Gas Shift Reaction[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2059-2064
882. CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing.Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2042-2046
883. YANG Zhen; YANG Xiao-Ning; XU Zhi-Jun.Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2047-2052
884. JIANG Shi-Yu; TENG Bo-Tao; LU Ji-Qing; LIU Xue-Song; YANG Pei-Fang; YANG Fei-Yong; LUO Meng-Fei.A Density Functional Theory Study of Formaldehyde Adsorption on CeO2(111) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2025-2031
885. LI Lai-Cai; WANG Yi-Wei; TIAN An-Min.Adsorption of Methanol on the Pt-Mo(111)/C Surface[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2013-2018
886. NI Jie; LI An-Yong; YAN Xiu-Hua.Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)1≤n≤3[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2000-2006
887. FENG Jing; CHEN Jing-Chao; XIAO Bing; DU Ye-Ping; WANG Sheng-Hao; ZHANG Li-Juan.Oxidation and Thermodynamic Properties of Ag-Sn Alloy[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2007-2012
888. ZHENG Jin-De; LU Chun-Hai; SUN Bao-Zhen; CHEN Wen-Kai.Adsorption and Dissociation of N2 Molecule on UO(100) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1995-1999
889. CHU Yan-Qiu; PAN Ting-Ting; DAI Zhao-Yun; YU Zhuo-Wei; ZHENG Song-Bai; DING Chuan-Fan.Probing Non-Covalent Complexes of Glutathione with D-Amino Acids by Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1981-1987
890. WEI Hong-Yuan; LUO Shun-Zhong; LIU Guo-Ping; XIONG Xiao-Ling; SONG Hong-Tao.Hydrogen Diffusion Behavior in Perfect δ-Pu Metal[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1964-1968
891. LIU Guo-Qi, LI Guo-Bao, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Thermal Property of [(n-C16H33)N(CH3)3]2[TiF6]·2H2O[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1945-1949
892. YANG Xiao-Feng; QIN Zhang-Feng; WANG Jian-Guo.A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2128-2132
893. MA Guo-Zheng; QIU Ya-Fang; NAN Jun-Min; XIAO Xin.DNA Minor Groove Binding by Diamidine:Water Molecule in Ligand Recognition[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1917-1921
894. GE Gui-Xian, LUO You-Hua, ZHANG Jian-Wei.Cluster Structures and Electronic Properties of FMBen (FM=Fe, Co, Ni; n=1-12) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1891-1896
895. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
896. ZHANG Hai-Quan; YANG Bing; YANG Guang-Di; MA Yu-Guang.Investigation on Conformation of a Series of Functional Bridged Biphenyl Containing Seven-Member Heterocycle by X-ray Single Crystal Diffraction[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1879-1883
897. HU Yan-Fei; KONG Fan-Jie; ZHOU Chun.Structures and Thermodynamic Properties of 3C-SiC Compound[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1845-1849
898. XU Zhi-Guang; XU Xuan; YUAN Chuan-Neng.Molecular Docking on Taxotere Binding to αβ-Tubulin[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1839-1844
899. GAN Qin-Fang; NI Bi-Lian; LI Yi; DING Kai-Ning; ZHANG Yong-Fan.Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1850-1858
900. LIANG Yun-Xiao, SHANG Zhen-Feng, XU Xiu-Fang, ZHAO Xue-Zhuang.Regioselectivity of 1,3-Butadiene Diels-Alder Cycloaddition to C59XH(X=N, B)[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1811-1816
901. LI Xiao-Feng; ZHAO Li-Feng; SUN Huai.Comparison of GEMC and GDI Methods in Prediction of the Fluid Vapor-liquid Equilibrium[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1824-1830
902. CHEN Xin; LI Ying; JIANG Qing.Electronic Structures and UV-Vis Spectra of Several (C^N)PtIIQ Type Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1797-1802
903. HU Jian-Ping; KE Guo-Tao; CHANG Shan; CHEN Wei-Zu; WANG Cun-Xin.Conformational Change of HIV-1 Viral DNA after Binding with Integrase[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1803-1810
904. WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong.Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1756-1760
905. WANG Zheng, LAI Bing, CAO Jie, LI Zhu, QU Li-Li, CAO Ao-Neng, LAI Lu-Hua.Hierarchical Unfolding of Mj HSP16.5[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1745-1750
906. LI Zong-Bao; YAO Kai-Lun; LIU Zu-Li.Electronic Structure and Ferromagnetic Properties of Organic-Inorganic Hybrid Compound [Cu(μ-cbdca)(H2O)]n[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1681-1684
907. HUANG Yong-Li; LIU Zhi-Ping.DFT Study on Hydrogen and Sulfur Adsorption on (111) Surface of Pd, Cu, Au, and PdAu, PdCu Alloys[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1662-1668
908. LEI Xue-Ling; ZHU Heng-Jiang; WANG Xian-Ming; LUO You-Hua.Study on Structures and Properties of ZrnB(n=1-13) Clusters Using DFT[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1655-1661
909. ZHANG Shi-Guo; ZHANG Li-Chao; YANG Pin.Structures and Properties of Cytosine…CO Complex[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1637-1642
910. LIU Yan-Zhi, HE Li-Hong, YUAN Kun, LV Ling-Ling, WANG Yun-Pu.Structures and Electronic Properties of HOCl…HCOCl Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1625-1630
911. WANG Wei, SHAO Shi-Qun, ZHOU Hui, TENG Qi-Wen.Molecular Recognition and Spectroscopic Properties of Cyclobis(paraquat-p-anthracene)[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1631-1636
912. LIU Hai-Yang; LI Li; YING Xiao; WANG Xiang-Li; XU Zhi-Guang; LIAO Shi-Jun; CHANG Chi-Kwong.DFT Calculations on Manganese(III)5,10,15-Tris(pentafluorophenyl)-Corrole[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1602-1608
913. ZHOU Tao, XU Can, ZHANG Xiao-Fang, CHENG Chuan, CHEN Liang, XU Ying.A Simple Theoretical Model for Ring and Nanotube Radial Breathing Mode[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1579-1583
914. QIU Wei-Wei; LIN Meng-Hai.Aromaticity of Transition-Metal Clusters Nbn, Con (n≤4) and NbxCoy (x+y≤8)[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1573-1578
915. HUANG Fei-Juan, DU Wei-Hong, WANG Bao-Huai.Solution Structure of Conomarphin, a Novel Conopeptide Containing D-Amino Acid at pH 5[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1558-1562
916. ZHANG Cai-Rong, CHEN Hong-Shan, CHEN Yu-Hong, WEI Zhi-Qiang, PU Zhong-Sheng.DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C61 Butyric Acid Methyl Ester[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1353-1358
917. WANG Jun-Xia; YU Feng; LIU Jing; LIU Shi-Lin; ZHOU Xiao-Guo.Reaction Mechanism of Hydroxyl Anion with Benzene[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1393-1399
918. LI Yan-Wei; YAO Jin-Huan; YANG Chuan-Lu.Electron Transport Properties of DiphenylacetyleneMolecular Wire[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1445-1450
919. MAO Rong-Rong; LV Yang; ZHOU Li-Chuan; LI Qin-Ning; LI Shen-Min.Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Argon Solution[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1451-1458
920. LUO Shi-Xia; ZHANG Xiao-Yi; ZHANG Si-Ting; ZHU Huai-Wu; HU Ji-Wei; WEI Gang.Influence of Substituents on Electron Transport through the Single-Molecule Mercapto-Azobenzene[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1471-1476
921. MA Wen-Jin; ZHANG Xian-Ming; XU Xiao-Hong; WANG Yan-Bin; WU Hai-Shun.Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1477-1480
922. TIAN Zhen-Ning; XU Xuan.Theoretical Study on the Isomers of [M(CO)3(PPh2py)2] (M=Fe, Ru) Complex[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1482-1486
923. SUN Zhe; SONG Hai-Hua.Stratification in Bimodal Polymer Brushes[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1487-1492
924. ZENG Yu-Yao; ZHANG Bing-Jian.Designed Metal-Organic Frameworks Based on MOF-5 and Their Methane Adsorption Calculation by Grand Canonical Monte
Carlo Method[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1493-1497

925. DENG Wen-Ping, XU Gang, WAN Lei, LIU An-Wen, GAO Bo, DU Jun-He, HU Shui-Ming, CHEN Yang.Apparatus for High-Resolution Solid Hydrogen Matrix Isolation Spectroscopy and Its Application[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1329-1334
926. LV Cun-Qin; LING Kai-Cheng; SHANG Zhen-Feng; WANG Gui-Chang.Adsorption of Methyl, Amido and Methylamine Species on the Clean and C(N, O) Modified Mo(100) Surfaces[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1366-1370
927. SUN Hui-Qing; DING Shao-Feng; WANG Yu-Tian; DENG Bei; FAN Guang-Han.Structural, Energetical and Electronic Properties of CdO and CdxZn1-xO Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1233-1238
928. XU Bao-En; LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHANG Ping; LIU Zhan-Rong.Reaction Mechanisms and Topological Studies of Electronic Density on the Reaction of CH3SH with CN·Radical[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1245-1251
929. YUAN Kun; LIU Yan-Zhi; LV Ling-Ling; MA Wei-Chao.Halogen Bond and Hydrogen Bond Interactions between (CH3)2S and HOCl[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1257-1263
930. LV Jin; XU Xiao-Hong; WU Hai-Shun.Structure and Magnetismof (CoCr)n (n=1-5) Alloy Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1252-1256
931. LIU Min; ZHU Lan-Ying; LI Bin; ZHAO Qiang; SUN De-Zhi; LIN Rui-Sen.Thermodynamics of Dilution of N,N-Dimethylformamide in Aqueous Sodium Chloride Solutions at Different Concentrations[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1316-1320
932. LIU Zhen-Hua; AO Guo-Jun; ZHANG Tong-Lai; YANG Li; ZHANG Jian-Guo; ZANG Yan.Synthesis, Crystal Structure and Thermal Analysis of (TAGH)2(TNR)[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1155-1159
933. WANG Yun-Hai; LIU Yong-Dong; LUO Yun-Jing; ZHONG Ru-Gang.Mechanisms of the Reaction of Peroxynitrous Acid and Tyrosine[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1207-1213
934. XUAN Wei-Min; ZOU Fang; CHEN Lei-Qi; FANG Xue-Ming; LIAN Wei; ZHANG Hui.Mechanism of Absolute Asymmetric Synthesis and Solid-State CD Spectroscopy of BPOB[J]. Acta Phys. -Chim. Sin., 2008,24(06): 955-960
935. MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min.Isomerization and Conformation Transformation of Triazane[J]. Acta Phys. -Chim. Sin., 2008,24(06): 981-986
936. FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying.A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1053-1057
937. AI Hong-Qi; YANG Ai-Bin; LI Yun-Gang.Theoretical Study on the Interactions between Zn2+ and Adenine Isomers in Aqueous Phase[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1047-1052
938. YUAN Xian-Rui; LIU Ying-Hua; LI Run-Yan; CHEN Xiao-Xia.Experimental and Theoretical NMR Study of (s)-Doxazosin[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1058-1062
939. LI Zhi-Wei; ZHAO Cun-Yuan; CHEN Liu-Ping.Structures and Aromaticities of As-5, [As5M]-, and [As5MAs5]2- (M=Ti, Zr, Hf)[J]. Acta Phys. -Chim. Sin., 2008,24(05): 755-759
940. WANG Wen-Qing; SHEN Xin-Chun; GONG Yan.Magnetic Chirality Transitions of D- and L-Alanine[J]. Acta Phys. -Chim. Sin., 2008,24(05): 743-748
941. ZHAO Xue-Zhuang; XU Xiu-Fang; SHANG Zhen-Feng; WANG Gui-Chang; LI Rui-Fang.Fuzzy Symmetry Characteristics of Propadine Molecule[J]. Acta Phys. -Chim. Sin., 2008,24(05): 772-780
942. ZHANG Jin; ZHANG Tong-Lai; YANG Li; ZHANG Jian-Guo; CUI Yan.Preparation, Crystal Structure and Thermal Decomposition Character of [Ni(CHZ)3]SO4·3H2O[J]. Acta Phys. -Chim. Sin., 2008,24(05): 760-766
943. DING Yuan-Fa; ZHANG Yue; ZHANG Fan-Wei; ZHANG Da-Hai; LI Zhong-Ping.Interatomic Potentials of Silica Glass for Molecular Dynamics Simulation at High Temperature[J]. Acta Phys. -Chim. Sin., 2008,24(05): 788-792
944. ZHAO Xiao-Hong; CHEN Fei-Wu; WU Jian; ZHOU Qiao-Long.Iterative Calculations of a Few Lowest Eigenvalues and Corresponding Eigenvectors of Large Generalized Eigenvalue Problem[J]. Acta Phys. -Chim. Sin., 2008,24(05): 823-826
945. YUAN Kun; LIU Yan-Zhi; LV Ling-Ling.Red Shift Hydrogen Bond of Open-Shell (CH3)2S(O)…HOO Complexes in Gas Phase: Structures and Properties[J]. Acta Phys. -Chim. Sin., 2008,24(05): 861-867
946. LI Wei; RONG Hua; WU Xin-Min; CHEN Zhong-Yuan.Microwave Synthesis, Characterization and Theoretical Study of para-Toluenesulfonic Acid Threonine Salt and Its Ester Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(05): 868-872
947. YU De-Cai; CAO Wen-Juan; YU Xu-Dong; LI Ya-Juan.Synthetic Scale of Ionic Radius by Inoic Mass-to-Electricity and Factor of Phase Difference[J]. Acta Phys. -Chim. Sin., 2008,24(05): 880-884
948. LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong.Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Phys. -Chim. Sin., 2008,24(05): 901-904
949. HE Yuan-Hang; HUI Ren-Jie; YI Yuan-Ping; SHUAI Zhi-Gang.Multiphoton Absorption in Expanded Porphyrins[J]. Acta Phys. -Chim. Sin., 2008,24(04): 565-570
950. TIAN Yan; HE Tian-Jing; CHEN Dong-Ming; LIU Fan-Chen.Reaction Mechanism and Kinetics for the Reaction of ·OH+CH3CN[J]. Acta Phys. -Chim. Sin., 2008,24(04): 587-594
951. HU Xiao-Chun; ZHANG Tong-Lai; QIAO Xiao-Jing; YANG Li; ZHANG Jian-Guo; CUI Yan; ZHANG Jin.Crystal Structure and Thermal Decomposition of 5-Aminotetrazole Trinitrophloroglucinolate[J]. Acta Phys. -Chim. Sin., 2008,24(04): 576-580
952. GENG Chun-Yu; DING Li-Ying; HAN Qing-Zhen; WEN Hao.Influence of Gas Molecule on Stability of Methane Hydrate[J]. Acta Phys. -Chim. Sin., 2008,24(04): 595-600
953. XU Qian; NI Zhe-Ming; PAN Guo-Xiang; CHEN Li-Tao; LIU Ting.Super-Molecular Interaction between Cl- and H2O within the Restricted Space of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2008,24(04): 601-606
954. WU Yang; FENG Lu; ZHANG Xiang-Dong.Theoretical Calculation on the C6H5—H…X Hydrogen-bonded Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(04): 653-658
955. LIANG Xiao-Qin; PU Xue-Mei; TIAN An-Min.Structures and Properties of s-Triazine Derivations Substituted by Substitutent Groups Containing Nitrogen[J]. Acta Phys. -Chim. Sin., 2008,24(04): 639-645
956. LI Zhi-Wei; LI Xiang-Zhi; XU Xian-Fang; ZHAO Cun-Yuan; CHEN Liu-Ping.Structural and Spectroscopic Properties of NaP4 and Its Anions and Cations[J]. Acta Phys. -Chim. Sin., 2008,24(04): 670-674
957. LIANG Chu; LI Guang-Xu; LAN Zhi-Qiang; LIU Yi-Xin; WEI Wen-Lou; GUO Jin.Bond Characters and Thermodynamic Stabilities of LiAlH4 and Li3AlH6[J]. Acta Phys. -Chim. Sin., 2008,24(04): 686-690
958. LI Wen-Zuo; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)[J]. Acta Phys. -Chim. Sin., 2008,24(04): 720-724
959. WANG Yi-Lei; WU Guo-Shi.Electronic Structure Characteristics of ESIPT and TICT Fluorescence Emissions and Calculations of Emitting Energies[J]. Acta Phys. -Chim. Sin., 2008,24(04): 552-560
960. LI Xu-Dong; HUANG Qin; XU Xiao-Jie.Target-Ligand Space Distribution of the Compound Sets from Xuefu Zhuyu Decoction, a Traditional ChineseMedicinal Recipe[J]. Acta Phys. -Chim. Sin., 2008,24(04): 547-551
961. LUO Wen-Hua; MENG Da-Qiao; LI Gan; CHEN Hu-Chi.Electronic Structure and Formation Heat of Pu3Mand PuM3 (M=Ga, In, Sn and Ge) Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(03): 388-392
962. ZHANG Cai-Yun; CUI Li-Ya; WU Hai-Shun.Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X=Be,Mg, Ca, Zn, Al+, Ga+)[J]. Acta Phys. -Chim. Sin., 2008,24(03): 405-410
963. ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
964. MIAO Yue; YUAN Hong-Kuan; CHEN Hong.Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6[J]. Acta Phys. -Chim. Sin., 2008,24(03): 448-452
965. ZHAO Ying; ZENG Yan-Li; SUN Zheng; ZHENG Shi-Jun; MENG Ling-Peng.Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules[J]. Acta Phys. -Chim. Sin., 2008,24(03): 502-506
966. YAN Hua; YANG Jian-Guo; LIANG Hua-Ding; PAN Fu-You; ZHAO Song-Lin; LI Jing-Jing.Interaction between Cinnamic Acid and Bovine Serum Albumin and the Influence of Alcohol[J]. Acta Phys. -Chim. Sin., 2008,24(03): 543-546
967. CHEN Si-Cong; WANG Yu; CHEN Jue-Xiao; TENG Qi-Wen.Electronic Structures and Fluorescent Spectra of 1,4-divinylphenyl-bridged Triphenylenes[J]. Acta Phys. -Chim. Sin., 2008,24(02): 187-192
968. LIANG Xiao-Fei; WANG Han-Jie; TIAN Hui; LUO Hao; CHANG Jin.Syntheis, Structure and Properties of Novel Quaternized Carboxymethyl Chitosan with Drug Loading Capacity[J]. Acta Phys. -Chim. Sin., 2008,24(02): 223-229
969. BEI Yi-Ling; ZHU Chen-Fu; LIU Qing-Yang; QI Gui-Bin.Addition Reaction of Pentacoordinated Silicon Compounds by R3SiX with NR’3[J]. Acta Phys. -Chim. Sin., 2008,24(02): 217-222
970. JI Yong-Jun; WU Hai-Shun; ZHANG Fu-Qiang; JIA Jian-Feng.Structure and Stability of (MN)nHm (M=Ga, In; n=1-4; m=1, 2) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(02): 257-262
971. LIN Yan; LIU Rang-Su; TIAN Ze-An; HOU Zhao-Yang; ZHOU Li-Li; YU Ya-Bin.Effect of Cooling Rates on Microstructures during Solidification Process of Liquid Metal Zn[J]. Acta Phys. -Chim. Sin., 2008,24(02): 250-256
972. HOU Ruo-Bing; LI Wei-Wei; SHEN Xing-Can.Ring-Opening Reaction Mechanism of 8-Hydroxyguanine Radical[J]. Acta Phys. -Chim. Sin., 2008,24(02): 269-274
973. ZHI Shao-Feng; ZHANG Zhen-Hua; QIU Ming; PENG Jing-Cui.Electronic Velocity and Effective Mass of the Single-walled Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2008,24(02): 275-280
974. WANG Chao-Jie; CAI Yue-Piao.Interaction of Iron Atomand Nitrogen Molecule——the Side-on Structure[J]. Acta Phys. -Chim. Sin., 2008,24(02): 289-295
975. LI Xu-Dong; XU Xiao-Jie; HU Juan.Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching[J]. Acta Phys. -Chim. Sin., 2008,24(02): 307-312
976. CHEN Xi; LIU Xin-Xia; HUANG Hui; HU Hui-Hui; JIANG Feng-Chao.Construction of PharmacophoreModel of EGFRTK Inhibitor[J]. Acta Phys. -Chim. Sin., 2008,24(02): 281-288
977. BAO Hong-Juan; ZHANG Yan-Ling; QIAO Yan-Jiang.Pharmacophore Model Generation of HMG-CoA Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(02): 301-306
978. OUYANG Fang-Ping; XU Hui; LI Ming-Jun; XIAO Jin.Electronic Structure and Transport Properties of Armchair Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2008,24(02): 328-332
979. YAN Hui; YUAN Shi-Ling; LIU Cheng-Bu.Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 8-12
980. JIANG Jun; BIAN Jiang; LI Le-Min.Theoretical Assignments of the Optical Conductivity and Energy-loss Function Spectra of EuB6[J]. Acta Phys. -Chim. Sin., 2008,24(01): 1-7
981. SUN Wen-Xiu; ZHANG Cong-Jie.ATheoretical Study on a Kind of Novel Diboron Organic Compound with a Planar Tetracoordinate Carbon[J]. Acta Phys. -Chim. Sin., 2008,24(01): 32-36
982. WU Guang-Xin; ZHANG Jie-Yu; WU Yong-Quan; LI Qian; CHOU Kuo-Chih; BAO Xin-Hua.First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 55-60
983. XU Bo-Hua; LI Lai-Cai; WANG Xin; TIAN An-Min.Theoretical Study on the Structures and Stabilities of the N5H5 Isomers[J]. Acta Phys. -Chim. Sin., 2008,24(01): 67-73
984. CHEN Kun; FAN Guang-Han; ZHANG Yong; DING Shao-Feng.First-Principle Calculation of Nitrogen-Doped p-Type ZnO[J]. Acta Phys. -Chim. Sin., 2008,24(01): 61-66
985. ZHAO Xin-Xin; MI Yi-Ming.First-Principle Calculations on the Atomic Geometry and Electronic States of COMonolayer on Cu(001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 127-132
986. YANG Wei-Chun; JU Chuan-Chuan; FAN Su-Hua; SUN Hao-Ling; WANG Ke-Zhi.Crystal Structure and Acid-Base Properties of Ozagrel[J]. Acta Phys. -Chim. Sin., 2008,24(01): 176-178
987. WANG Yi-Lei; WU Guo-Shi.Proper Choice of XC Functionals and Calculations of Fluorescence-Emitting Energies for Coumarin Derivatives[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1831-1838
988. HUANG Xiao-Qing; XUAN Wei-Min; CHEN Lei-Qi; ZHANG Hui; GAO Jing-Xing.Synthesis, Characterization and Solid-State CD Spectra of the Chiral Bisferrocenyl Ligands[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1869-1874
989. DING Bing-Jing; HUANG Shi-Ping; WANG Wen-Chuan.Dimerization of Ethene Catalyzed by Acidic Zeolites[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1864-1868
990. LI Qin-Yu; XU Xuan.Fe—Hg Interactions and 31P Chemical Shifts in [Fe(CO)3(PPh2R)2(HgCl2)] (R=pym, fur, py, thi)[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1875-1880
991. LI Lei; SANG Ge; ZHANG Peng-Cheng; JIANG Gang.Study of α-Al2O3 about Hydrogen Permeation Resistance and Micromechanism[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1912-1916
992. LIU Hong; CHEN Yan-Qin.Nature and Structural Property of Dihydrogen-bond Complexes of BeH2 with Hydrogen Halides[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1974-1978
993. SHENG Rong; HU Chun-Qi; HUANG Wen-Hai; HU Yong-Zhou.Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1815-1820
994. REN Yun-Peng; LU Yu-Xiang; LOU Qi.Theoretical Study on the Behavior of CO Chemisorption on Low-index Platinum Surfaces[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1728-1732
995. QI Shi-Fei; WANG Xiao-Nan; YANG Zhong-Zhi.Study on a Special Imine Adduct by Ab Initio and Atom-bond Electronegativity Equalization Methods[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1714-1718
996. LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.DFT Study on the Unsaturated Germylenoid H2C=GeLiCl[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1811-1814
997. XU Can; ZHANG Xiao-Fang; CHEN Liang; ZHU Li-Fang; ZHANG Rong-Jun.Theoretical Study on the Even-Odd Oscillation of the Vibration Modes of the Silica Nanowire[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1733-1737
998. LI Xiao-Dong.Optical Properties of C50 Fullerene and Its Two Dimers C100 and C101[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1792-1796
999. LI Hui-Xue; TANG Hui-An; YANG Sheng; XIAO Tai.Properties at the Ground State and Excited State of 3-(3’-pyridyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole Derivatives[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1781-1786
1000. JIANG Yong; CHU Wei; JIANG Cheng-Fa; WANG Yao-Hong.A DFT Study of Pdn(n=1-7) Clusters and Their Interactions with CH4 Molecule[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1723-1727
1001. ZHANG Bao-Li; XING Yong-Heng; GE Mao-Fa; SUN Zheng; LI Zhang-Peng; HAN Jing; NIU Shu-Yun.Synthesis, Structure and Non-thermal Decomposition Kinetics of Scorpionates Oxovanadium Complexes with Carboxyl Acid Ligand[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1701-1706
1002. YU Xian-Yong; LI Guo-Bin; ZHENG Bai-Shu; HUANG Hao-Wen; YI Ping-Gui; ZENG Yun-Long; CHEN Zhong.NMR Studies on Interactions between Diperoxovanadate and Imidazole-like Ligands[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1765-1770
1003. WANG Luo-Xin; LIU Yong; TUO Xin-Lin; LI Song-Nian; WANG Xiao-Gong.Effect of H+ and NH+4 on the N—NO2 Bond Dissociation Energy of HMX[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1560-1564
1004. ZHANG Qiang; YANG Zhong-Zhi.A Comparative Study of Water Clusters by Classical and Polarizable Water Models[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1565-1571
1005. LIN Ying-Wu; WANG Zhong-Hua; NIE Chang-Ming; NI Feng-Yun.Effects of Substitution on the Structure and Property of Porphin[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1594-1598
1006. LIANG Yun-Xiao; SHUI Miao; LI Rong-Sheng.Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C20[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1647-1651
1007. ZHANG Li-Min; FAN Guang-Han; DING Shao-Feng.First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1498-1502
1008. ZOU Bin; LI Zong-Liang; SONG Xiu-Neng; LIU Lan-Feng; WANG Chuan-Kui.Influence of the Distance of Electrodes on the Inelastic Electron Tunneling Spectra of 4,4’-biphenyldithiol Molecular Device[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1577-1582
1009. KONG Ren; XU Xue-Mei; CHEN Wei-Zu; WANG Cun-Xin; HU Li-Ming.Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Antagonists[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1325-1331
1010. WANG Hong-Tao; HAN Kui; LI Yan.Ab Initio Study on Optoelectronic Properties of [Li…X]e-[1] (X=FH, OH2, NH3)[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1468-1472
1011. ZHAO Qing; ZHAI Guang-Jie; ZAERA Francisco.Conversion of Alcohol Oxidation on Ni(100) by Fluorine[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1447-1450
1012. SHI Ya-Wei; LIU Zhen-Ming; JIN Hong-Wei; ZHANG Liang-Ren; ZHANG Li-He.Quantitative Structure-Activity Relationships of HIV-1 Integrase Inhibitors of DKAs[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1393-1398
1013. CHEN Fei-Wu.Numerical Study on the Size Consistency of the Multireference Perturbation Theory[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1360-1364
1014. HUANG Qin; ZHUANG Yan; QIAO Xue-Bin; XU Xiao-Jie.Predicted Model of Aggregation of Molecules in Chinese Herbal Drugs by Support Vector Machines[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1141-1144
1015. SHI Hua; ZHAO Dong-Xia; YANG Zhong-Zhi.Boundary Contours of Inert Atoms in Uniform Strength Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1145-1150
1016. PAN Guo-Xiang; NI Zhe-Ming; LI Xiao-Nian.Supra-molecular Interaction between Host Layer and Guest CO2-3, H2O of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1195-1200
1017. XIONG Jing; CAI Xiao-Qing; YIN Ping; HU Mao-Lin.Crystal Structure, Spectroscopic and Thermal Properties of 2-(toluene-4-sulfonylamino)-benzoic Acid[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1183-1188
1018. YIN Kai-Liang; ZOU Ding-Hui; ZHANG Xue-Hong; XI Hai-Tao; XIA Qing.Discussion of Correlations between the Chains in Au-Containing Nanoparticles and Molecular Simulation on Their Thermal Stabilities[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1207-1212
1019. ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1229-1234
1020. LIU Su-Qin; GONG Ben-Li; HUANG Ke-Long; ZHANG Ge; LI Shi-Cai.Effect of Calcination Temperature on the Compositions and Electrochemical Performance of Products in the Synthesis of LiFePO4[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1117-1122
1021. WANG Hai-Yan; ZENG Yan-Li; ZHENG Shi-Jun; MENG Ling-Peng.Dihydrogen Bond between Pyrrole and a Series of Small Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1131-1135
1022. ZHENG Wen-Rui; FU Yao; LIU Lei; GUO Qing-Xiang.Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1018-1024
1023. LIU Hai-Feng; YAN Hua; LIU Zhi-Yong; WANG Shao-Long.Theoretical Study on the Reaction of Chlorine Trifluoride with Water by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1099-1104
1024. ZHOU Guo-Rong; LI Bei-Qi; GENG Hao-Ran; TENG Xin-Ying; CHEN Guang-Li.Freezing Process of Al Nanowires by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1071-1074
1025. LIU Hai-Bo; WANG Zhan-Li; QIAO Ying-Xin; ZHOU Jia-Ju.Flavonoids with Aldose Reductase Inhibiting Activity: PharmacophoreModeling and Implications forMechanism[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1059-1064
1026. XU Yong-Qiang; GAO Xiao-Ming; ZHANG Wei-Jun.Structure and Analytical Potential Energy Function of the Ground State of CuC and CuN Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1075-1079
1027. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
1028. PANG Xian-Yong; REN Rui-Peng; XUE Li-Qin; WANG Gui-Chang.The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1109-1112
1029. LU Xi; WANG Hua-Yang; CAI Zheng-Ting; FENG Da-Cheng.A New Calculation Method on the Lifetime of Feshbach Resonance States[J]. Acta Phys. -Chim. Sin., 2007,23(06): 929-931
1030. CAO Chen-Zhong; LIU Jin-Ling.Correlation between the Ionization Potential and Enthalpy of Formation for Alkanes[J]. Acta Phys. -Chim. Sin., 2007,23(06): 955-958
1031. WANG Yan-Bin; MA Wen-Jin; ZHANG Jing; WU Hai-Shun.Structure Characteristics and Stability of CnAl (n=2-11) Clusters[J]. Acta Phys. -Chim. Sin., 2007,23(06): 873-876
1032. YANG Zuo-Yin; ZHOU Hong-Wei; ZHANG Jing-Chang; CAO Wei-Liang.Relationship between Al/Mg Ratio and the Stability of Single-layer Hydrotalcite[J]. Acta Phys. -Chim. Sin., 2007,23(06): 795-800
1033. HU Qi-Shan; LIU Jun-Ling; LI Lai-Cai; TIAN An-Min.Reaction Mechanism of the Activation of Ethane via Cobalt AtomCatalysis[J]. Acta Phys. -Chim. Sin., 2007,23(06): 916-920
1034. CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua.Adsorption and Diffusion of Alkanes in Mordenite[J]. Acta Phys. -Chim. Sin., 2007,23(06): 905-910
1035. WEN Xiao-Yan; DENG Feng.Multinuclear Solid-state NMR Study on the CalciumIons Extracting Process of Layered Sodium Disilicate SKS-6[J]. Acta Phys. -Chim. Sin., 2007,23(06): 867-872
1036. HU Hai-Quan; LI Heng-Shuai; CUI Shou-Xin; WANG Wen-Jun.Electronic Structure and Magnetic Properties of Fe/Cr Superlattices[J]. Acta Phys. -Chim. Sin., 2007,23(06): 846-850
1037. CHEN Xin; CHEN Wen-Bin; SHANG Xue-Fu; TAO Xiang-Ming; DAI Jian-Hui; TAN Ming-Qiu.Hydrogen Chemisorption on the Ru(0001) Surface[J]. Acta Phys. -Chim. Sin., 2007,23(06): 861-866
1038. WANG Ke-Fan; LIU Jin-Feng; LIU Zhong-Liang; XU Peng-Shou; WEI Shi-Qiang.Small-size Ge/Si(001) Quantum Dots Grown by Molecular Beam Epitaxy[J]. Acta Phys. -Chim. Sin., 2007,23(06): 841-845
1039. LIU Ya-Jun; GAO Fei-Xue; YANG Jun-Lin.Progress of Chinese Theoretical Chemistry in 2006[J]. Acta Phys. -Chim. Sin., 2007,23(05): 790-794
1040. ZHOU Zhi-Hua; RUAN Jian-Ming; ZHOU Zhong-Cheng; ZOU Jian-Peng.Influence of Non-isothermal Melt Crystallization on the Thermal Behavior and Morphology of Poly-L-lactide[J]. Acta Phys. -Chim. Sin., 2007,23(05): 647-650
1041. ZHANG Jing; WANG Yan-Bin; WU Hai-Shun.Structure and Stability of the (BCO)+n (n=1-12) Clusters[J]. Acta Phys. -Chim. Sin., 2007,23(05): 733-737
1042. CHENG Jiang-Wei; ZHANG Xian-Ming; WU Yong-Quan; WANG Xiu-Li; ZHENG Shao-Bo; JIANG Guo-Chang.MD Simulation of α-Fe and γ-Fe with Long-Range F-S Potential[J]. Acta Phys. -Chim. Sin., 2007,23(05): 779-785
1043. DENG Sui-Ping; OUYANG Jian-Ming.Defective Domains in LB Filmand Its Induction Growth of Ring-shaped CalciumOxalate Patterns[J]. Acta Phys. -Chim. Sin., 2007,23(05): 713-716
1044. XU Guo-Liang; XIAO Xiao-Hong; LIU Yu-Fang; SUN Jin-Feng; ZHU Zheng-He.Molecular Structure and Electronic Spectrumfor Methyl Vinyl Siloxane under the External Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(05): 746-750
1045. LIAKATH ALI KHAN F.; SIVAGURUNATHAN P.; MEHROTRA S. C..Dielectric Relaxation Studies of Alkyl Acrylates on Complexation with Phenols Using Time Domain Reflectometry[J]. Acta Phys. -Chim. Sin., 2007,23(05): 709-712
1046. HU Sheng-Zhi.A New Approach to Bond Valence Parameters for Pb(II)—halide Bonds[J]. Acta Phys. -Chim. Sin., 2007,23(05): 786-789
1047. LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming.Investigation on Transition-Metal Hydrometal Complexes MnHnC with Planar Coordinate Carbon Centers by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2007,23(05): 743-745
1048. WANG Chao-Jie.Interaction of Iron Atomand Nitrogen Molecule ——the End-on Linear and Bent Structures[J]. Acta Phys. -Chim. Sin., 2007,23(05): 676-682
1049. YU De-Cai; CAO Wen-Juan; WU Hai-Yu; ZHAO Jian-Feng.Ionic Radius Scale of Establishing Synthesis Factor of Ionic Mass and Electricity[J]. Acta Phys. -Chim. Sin., 2007,23(05): 683-687
1050. KAN Rong-Rong; LIU Hong-Mei; YE Yuan-Feng; LI Peng; YIN Xing; ZHAO Jian-Wei.Properties of Oligo-polyphenylene Molecular Wires under External Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(05): 671-675
1051. YUAN Wei; LI He-Xian; WANG Ying; YANG Hai-Long; WANG Guo-Chang.Computer Simulation on Intermolecular Interaction of N-(1-naphthyl)-succinimide[J]. Acta Phys. -Chim. Sin., 2007,23(05): 630-634
1052. GAO Xin-Xiu; CHEN Fei-Wu.Theoretical Analysis of Two Reconstruction Schemes of Reduced DensityMatrices[J]. Acta Phys. -Chim. Sin., 2007,23(04): 543-548
1053. ZHANG Zhong; XU Xuan; ZUO Xiao-Xi; LI Wei-Shan.Stabilizing Effect of Amine on SmallMolecules in Electrolyte of LithiumBatteries[J]. Acta Phys. -Chim. Sin., 2007,23(04): 526-530
1054. YING Guo-Liang; PAN Guo-Wei; LIU Huan; NIE Qing-Miao; CHEN Qing-Hu.Non-equilibriumPhase Transition of Two-dimensional Fully-frustrated Josephson Junction Arrays[J]. Acta Phys. -Chim. Sin., 2007,23(04): 617-619
1055. LAI Wei-Peng; XUE Yong-Qiang; LIAN Peng; GE Zhong-Xue; WANG Bo-Zhou; ZHANG Zhi-Zhong.Effects of Particle Size on Properties of Chemical Reaction Thermodynamics of Nanosystems[J]. Acta Phys. -Chim. Sin., 2007,23(04): 508-512
1056. TIAN Meng-Kui; JIANG Li; SHANGGUAN Wen-Feng; WANG Shi-Jie2;OUYANG Zi-Yuan.Electronic Structures of the Visible-light Driven Photocatalysts K4Ce2Ta10O30, K4Ce2Nb10O30 and Their Solid Solution Compounds[J]. Acta Phys. -Chim. Sin., 2007,23(04): 466-472
1057. MA Jian-Jun;ZHANG Zhi-Hong;CONG Shu-Lin .Stereodynamics Study of N(N(4S)+NO(XN(2Π)→N2(X3Σg-)+O(N(3P) Reaction[J]. Acta Phys. -Chim. Sin., 2006,22(08): 972-976
1058. LIU Peng-Jun;DU Qi-Shi;CHANG Ying-Fei;WANG Rong-Shun.Theoretical Study on the Mechanism and Dynamics for the Reaction of HNCS with C2H(X2Π) Radica[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1347-1351
1059. ZHAO Shun-Sheng, LI Lan-Lan, LIU Xiang-Rong, DING Zuo-Cheng, YANG Zai-Wen.Crystal Structure, Thermodynamics and Interaction with CT-DNA of Three 2-Hydroxy-1-naphthaldehyde Acyl Hydrazones[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1060. WANG Quan-Jun, SUN Hong-Juan, PENG Tong-Jiang, FENG Ming-Zhu.Structure Development during the Cation Exchange Processes of Graphite Oxide[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1061. JIANG Ao-Ke, ZHAO Ya-Wen, LONG Zhong, ZHANG Lei, HU Yin, ZENG Rong-Guang, ZHANG Yan-Zhi, XIAO Hong, ZHU Kang-Wei, LIU Ke-Zhao.EXELFS Analysis of Lattice Structure of Uranium Dioxide[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1062. YANG Shao-Bin, LI Si-Nan, SHEN Ding, TANG Shu-Wei, SUN Wen, CHEN Yue-Hui.First-principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1063. ZHU Qian, CAO Chao-Tun, CAO Chen-Zhong.Extension and Application of Excited-State Constants of meta-Substituents[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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