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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 0,Vol.>> Issue()>> 0-0     doi: 10.3866/PKU.WHXB201704172         中文摘要
Accepted manuscript
Nickel Family Metal Clusters for Catalytic Hydrogenation Processes
HAN Bo, CHENG Han-Song
Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciecnes(Wuhan), Wuhan 430074, P. R. China
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Nanoparticles of precious metals play an important role in many heterogeneous catalytic reactions due to their excellent catalytic performance. As an idealized model, gas phase metal clusters have been extensively utilized to understand catalytic mechanisms at a molecular level. Here we provide an overview of our recent studies on H2 dissociative chemisorption on nickel family clusters. The structure evolution and the stability of the metal clusters were first compared. H2 dissociation on the clusters was then carefully addressed to understand the capability of metal clusters to break the H-H bond. Two key parameters, the dissociative chemisorption energy (ΔECE) and the H sequential desorption energy (ΔEDE),were employed to characterize the catalytic activity of metal clusters. Our results show that both ΔECE and ΔEDE decline significantly as the H coverage increases. Since the catalyst is in general covered entirely by H atoms and H2 molecules in a typical hydrogenation process, and maintained at a pre-determined pressure of H2 gas, we can rationally use the calculated ΔECE and ΔEDE values at full H saturation to address the activity of metal clusters. Our results suggest that at full H coverage, each Pt atom is essentially capable of adsorbing 4 H atoms, while each Ni or Pd atom can only accommodate 2 H atoms. Considering the similar values of H desorption energies on Pt and Pd clusters, the higher average H capacity per Pt atom could probably lead to a faster reaction rate because more active H atoms are produced on the Pt catalyst particles in the hydrogenation process. Finally, the charge sensitivity of the key catalytic properties of Pt clusters for hydrogenation was systematically evaluated. The results show that the dissociation of H2 and H desorption are strongly correlated to the charge state of the Pt clusters at low H coverage. However, at high H-capacities, both ΔECE and ΔEDE fall into a narrow range, suggesting that the charge can be readily dispersed and that the Pt-H bonds average the interaction between clusters and H atoms. As a result, the H-capacities on charged clusters were found to be similar as the cluster size increased; in case of sufficiently large clusters, the reactivity of a fully saturated cluster was no longer sensitive to its charge state.



Keywords: Clusters   Transition metal   Catalytic hydrogenation   Full H saturation   Charge state   Density functional theory  
Received: 2016-12-12 Accepted: 2017-04-05 Publication Date (Web): 2017-04-17
Corresponding Authors: CHENG Han-Song Email: chghs2@gmail.com

Fund: The project was supported by the National Natural Science Foundation of China (21473164, 21203169, 21233006) and the Fundamental Research Funds for the Central Universities, China University of Geosciences, China, and Air Products and Chemicals, Inc.

Cite this article: HAN Bo, CHENG Han-Song. Nickel Family Metal Clusters for Catalytic Hydrogenation Processes[J]. Acta Phys. -Chim. Sin., 0, (): 0-0.    doi: 10.3866/PKU.WHXB201704172

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45. 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
46. 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
47. 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
48. 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
49. 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
50. 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
51. GAO Shuang, YAN Jian-Biao, CONG De-Quan, SUI Qiang-Sheng, XIA Yan-Yang, CHENG Dong-Dong, BAO Qiang, WANG Zhen - Lü, WANG Li-Yan.Preparation of Sn-Modified Ru/H-CMK-3 Catalysts and Their Application in the Hydrogenation of Cinnamaldehyde[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1391-1398
52. 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
53. 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
54. 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
55. 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
56. 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
57. 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
58. 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
59. 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
60. 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
61. 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
62. 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
63. ZHAO Feng-Wei, SHEN Mei-Yu, WANG Lin, DU Chang-Hai.Preparation of Amorphous Co-B/γ-Al2O3 Catalyst and Its Performance in Catalytic Liquid Phase Hydrogenation of Ethyl Lactate[J]. Acta Phys. -Chim. Sin., 2015,31(3): 527-532
64. 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
65. ZHAO Yi, LIU Yong-Jun, ZHUO Shu-Ping.Reaction Mechanism and Regioselectivity of Cu(I)-Catalyzed Hydrocarboxylation of 1-Phenyl-propyne with Carbon Dioxide[J]. Acta Phys. -Chim. Sin., 2015,31(2): 237-244
66. 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
67. 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
68. 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
69. CHEN Jin-Feng, HU Qian-Ku, ZHOU Ai-Guo, SUN Dan-Dan.Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2278-2284
70. 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
71. 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
72. ZHAO Yi, ZHOU Jin, LIU Hui, ZHUO Shu-Ping.Reaction Mechanism and the Regioselectivity of Cu-Catalyzed Silacarboxylation of Internal Alkynes: a Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2015,31(10): 1864-1871
73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. 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
80. LI Jie, XIONG Ping-Ping, BU Huai-Yu, CHEN San-Ping.Syntheses, Structures, Antifungal Activities and DNACleavage of Transition Metal Coordination Compounds with 4-(1H-1,2,4-triazol-1-ylmethyl) Benzoic Acid[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1354-1362
81. 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
82. CHEN Shi-Ping, WANG Wei-Ming, LIU Ying-Wei, WEI Yu-Cai, YUAN Cheng-Long, FANG Wei-Ping, YANG Yi-Quan.Transition Metal Promoted ZSM-5 Catalysts for the Conversion of Dimethyl Sulfide into Methanethiol[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1148-1154
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. LIU Hai, DONG Xiao, HE Yuan-Hang.Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT[J]. Acta Phys. -Chim. Sin., 2014,30(2): 232-240
91. 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
92. 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
93. 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
94. 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
95. 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
96. 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
97. 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
98. 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
99. YANG Jian-Hui, JI Jia-Lin, LI Lin, WEI Shi-Hao.Hydrogen Chemisorption and Physisorption on the Two-Dimensional TiC Sheet Surface[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1821-1826
100. 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
101. 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
102. WANG Xiao-Xuan, HU Wei, GUI Da-Yong, CHI Xu-Hui, WANG Ming-Liang, TIAN De-Yu, LIU Jian-Hong, MA Xin-Gang, PANG Ai-Min.Proton Transfer in Reaction between 2,4-Diisocyanatotoluene and Amine Compounds[J]. Acta Phys. -Chim. Sin., 2014,30(1): 34-42
103. 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
104. 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
105. 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
106. ZHANG Qi, YU Hai-Zhu, SHI Jing.Orbital Interactions in Native Chemical Ligation Reaction of Proline Thioesters[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2321-2331
107. 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
108. LING Huan-Huan, LI Nan, YANG Fan, JI Xin, XIA Yong, CAO Du, QI Zheng-Jian.Photoelectric Properties of Novel Substituted 2-Phenyl-1H-imidazole[4,5-f][1,10]phenanthrene Ruthenium(II) Complexes[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2465-2474
109. TANG Fa-Wei, GUO Wei-Min, TANG Nan-Nan, PEI Jun-Yan, XU Xuan.Quantum Chemical Study on the Adsorption of Formic on a Pt-Sn(111)/CAlloy Surface[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2198-2206
110. 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
111. 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
112. ZHAO Wei-Rong, XI Hai-Ping, LIAO Qiu-Wen.Cu-Doped Titania Nanotubes for Visible-Light Photocatalytic Mineralization of Toluene[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2232-2238
113. LI Jia, XU Wen-Li, HU Jing, LING Min, YAO Jian-Hua.Hydrolysis Reaction Mechanismof 2, 4-Dichlorophenoxy Acetic Acid Metabolism[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1923-1930
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. 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
121. 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
122. SUN Xiao-Ran, LI Guang-Yue, XIA Ding-Guo, ZHANG Li-Mei, LI Fan.Oxygen-Reduction Reaction of Pyromellitimide-Bridged Polyphthalocyanine Fe(II)[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1461-1466
123. 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
124. 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
125. 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
126. 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
127. 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
128. LI Lu, LI Yi, GUO Xin, ZHANG Yong-Fan, CHEN Wen-Kai.Adsorption and Dissociation of Water on HfO2(111) and (110) Surfaces[J]. Acta Phys. -Chim. Sin., 2013,29(05): 937-945
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. WANG Qing-Gao, SHANG Jia-Xiang.Effects of O Coverage on the Dissociation of O2 Molecules on the Nb(110) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(02): 365-370
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. LUO Wen-Li, SU Ya-Qiong, TIAN Xiang-Dong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun.Reaction of p-Chloronitrobenzene Adsorbed on Silver Nanoparticles[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2767-2773
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. LIU Xiao-Jun, LIN Tao, CAI Xin-Chen, GAO Shao-Wei, YANG Lei, MA Rui, ZHANG Jin-Yue.State-Specific (Linear-Response)-Polarizable Continuum Models/ Time-Dependent Density Functional Theory Study on the Absorption and Emission Spectra of an Organic Fluorescent Emitter[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1329-1336
165. 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
166. 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
167. 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
168. 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
169. LI Tian-Tian, WANG Chao-Yang, XING Li-Dan, LI Wei-Shan, PENG Bin, XU Meng-Qing, GU Feng-Long, HU She-Jun.Reaction Mechanism of 1,4-Dimethoxy Benzene as an Overcharge Protection Additive[J]. Acta Phys. -Chim. Sin., 2012,28(04): 818-822
170. 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
171. 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
172. 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
173. 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
174. 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
175. 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
176. 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
177. 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
178. 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
179. 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
180. 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
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. MAO Dong-Sen, GUO Qiang-Sheng, YU Jun, HAN Lu-Peng, LU Guan-Zhong.Effect of Cerium Addition on the Catalytic Performance of Cu-Fe/SiO2 for the Synthesis of Lower Alcohols from Syngas[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2639-2645
190. 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
191. 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
192. 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
193. 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
194. 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
195. KONG Wei-Yuan, WANG Hai-Jun, GU Fang.Depletion Potential between Two Colloid Particles Immersed in a Hard-Core Yukawa Fluid[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2400-2405
196. 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
197. 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
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. 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
207. 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
208. 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
209. 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
210. 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
211. 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
212. 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
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. 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
223. 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
224. 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
225. 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
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. 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
243. 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
244. 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
245. 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
246. 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
247. ZHENG Xiao-Juan, ZHOU Ya-Fen, FU Hai-Yan, CHEN Hua, LI Xian-Jun, LI Rui-Xiang.Activation Factors for the Carboxyl Group in the Hydrogenation of Carboxylic Esters[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2699-2704
248. LI Jian-Ling, GAO Fei, ZHANG Ya-Kun, HE Li-Zhi, HAN Gui-Mei, WANG Xin-Dong.Electropolymerization of Nickel Complexes with Schiff Bases: Effect of Sweep Rate on Anodic Polymerization[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2647-2652
249. CHEN Ye, CHEN Jian-Hua, GUO Jin.Effect of Natural Impurities on the Electronic Structures and Semiconducting Properties of Sphalerite[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2851-2856
250. 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
251. LIU Jie-Xiang, ZHANG Xiao-Guang, DUAN Zhong-Yu, LIU Xiao-Li.NOx Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2679-2685
252. 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
253. 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
254. 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
255. 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
256. 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
257. 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
258. 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
259. 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
260. 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
261. 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
262. 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
263. 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
264. 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
265. 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
266. 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
267. 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
268. 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
269. 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
270. 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
271. 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
272. 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
273. 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
274. 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
275. 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
276. 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
277. 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
278. 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
279. 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
280. 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
281. 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
282. 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
283. 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
284. 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
285. 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
286. 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
287. 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
288. 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
289. 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
290. 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
291. 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
292. 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
293. 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
294. 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
295. 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
296. 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
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. 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
304. 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
305. 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
306. ZHANG Mei-Yi, HE Guang-Zhi, DING Cheng-Cheng, CHEN Hao, PAN Gang.Mechanism of Arsenate (V) Adsorption on TiO2 Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2034-2038
307. 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
308. 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
309. 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
310. 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
311. 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
312. 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
313. 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
314. 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
315. 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
316. 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
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. 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
324. 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
325. 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
326. 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
327. 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
328. TANG Zhi-Yong, HU Yun-Chu, ZHAO Ying, LIU Shu-Bin.Impact of Cyanoethy Groups on Structure and Spectroscopy of a Few Aromatic Amines[J]. Acta Phys. -Chim. Sin., 2009,25(04): 701-706
329. 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
330. 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
331. 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
332. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
333. 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
334. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
335. 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
336. 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
337. 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
338. 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
339. 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
340. 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
341. 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
342. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
343. 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
344. 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
345. 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
346. 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
347. 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
348. 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
349. 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
350. 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
351. 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
352. 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
353. 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
354. 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
355. 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
356. 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
357. 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
358. 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
359. 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
360. 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
361. 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
362. 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
363. 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
364. 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
365. 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
366. 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
367. 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
368. 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
369. 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
370. 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
371. 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
372. 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
373. 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
374. HUANG Ka-Ma; JIA Guo-Zhu; YANG Xiao-Qing.Nonlinear Characteristics of Conductivity in Aqueous NaCl Solution at Microwave Frequency[J]. Acta Phys. -Chim. Sin., 2008,24(01): 20-24
375. 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
376. 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
377. XU Xing-Zhong; YANG Jian-Feng; LI Xiao-Nian; YAN Xin-Huan.Hydrogenation of o-chloronitrobenzene over CNTs Supported Pt Catalyst Obtained by Laser Vaporization of Bulk Metal[J]. Acta Phys. -Chim. Sin., 2008,24(01): 121-126
378. 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
379. 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
380. 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
381. 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
382. 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
383. 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
384. 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
385. 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
386. 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
387. 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
388. 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
389. XIONG Hai-Ling; YUAN Yong-Zhi; LI Hang; ZHU Hua-Ling; JIANG Xian-Jun.Computer Simulation of Colloidal Aggregation Induced by Directionalism of Long Range van der Waals Forces[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1241-1246
390. 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
391. 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
392. 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
393. 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
394. 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
395. 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
396. 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
397. CAI Jian-Qiu;TAO Xiang-Ming;TAN Ming-Qiu.Atomic Geometry and Adsorption of Cu(100)/H Surface[J]. Acta Phys. -Chim. Sin., 2007,23(03): 355-360
398. ZHANG Shu-Dong;ZHU Xiang-Jun;WANG Yan;KONG Xiang-He.Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations[J]. Acta Phys. -Chim. Sin., 2007,23(03): 379-383
399. MA Wen-Jin;WANG Yan-Bin;ZHANG Jing;WU Hai-Shun .Structure Characteristics and Stability of BmN (m=2~9) Clusters[J]. Acta Phys. -Chim. Sin., 2007,23(02): 169-172
400. MENG Xian-Mei;HUANG Xiao-Ming;WANG Chuan-Kui .Two-photon Absorption Properties of Heteroatomic Ring Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(02): 228-231
401. YANG Zhen;XU Zhi-Jun;YANG Xiao-Ning.Structures of Binary Hard-core Repulsive Yukawa Mixtures Near Solid Surfaces from DFT[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1460-1465
402. ZHANG Shu-Qiang;WANG Ya-Qiong;ZHENG Xu-Ming.Density Functional Theory Investigation of the Photoisomerization Reaction of Nitroalkanes and Nirroaromatic Compounds[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1489-1494
403. LI Quan;LI De-Hua;SHENG Yong;ZHU Zheng-He.Structure and Stability of PdYn±(n=0, 1, 2, 3) Molecular Ions[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1516-1519
404. WANG Rui;LIN Hai;LIN Hua-Kuan .Studies on the synthesis of two novel derivants of 1,10-phenanthroline and the thermodynamic stability of their metal complexes in aqueous solution[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1377-1382
405. WANG Yun-Hai;LIU Yong-Dong;LUO Yun-Jing;ZHANG Wei;ZHONG Ru-Gang.Theoretical Study on the Mechanisms of the Reaction of Peroxynitrous Acid and Phenol[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1266-1271
406. GUO Cai-Hong;JIA Jian-Feng;GUO Ling;WU Hai-Shun.Study on the Structure and Property of the Neutral GaxPy (x+y=8) and Anionic Gallium Phosphide Clusters Using DFT[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1253-1259
407. SUN Bao-Zhen;CHEN Wen-Kai;XU Xiang-Lan.Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu2O(111) Surface[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1126-1131
408. ZHANG Hua;CHEN Xiao-Hua;ZHANG Zhen-Hua;QIU Ming.Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1101-1105
409. TIAN Xin-Xin;ZHANG Fu-Qiang;FENG Rui-Juan;WU Hai-Shun.Stability of B28N28Alternant Cages and Their Dependence on Bonds between Squares[J]. Acta Phys. -Chim. Sin., 2006,22(08): 937-941
410. JIN Chun;JIA Yin-Juan;Wang Bao-Jun;FAN Bin-Bin;MA Jing-Hong;LI Rui-Feng.Epoxidation of Styrene Catalyzed by Zeolite-encapsulated Symmetrical and Unsymmetrical Co(II)Salen-type Schiff Base Complexes[J]. Acta Phys. -Chim. Sin., 2006,22(08): 947-952
411. QIU Yong-Qing;LIU Chun-Guang;CHEN Hui;SU Zhong-Min;YANG Guo-Chun;WANG Rong-Shun.DFT Study on Second-order Nonlinear Optical Properties of a Series of Three-dimensional Cobalt(II) Metal Complexes[J]. Acta Phys. -Chim. Sin., 2006,22(07): 836-839
412. ZHANG Zhi-Qiang;QU Yi-Xin;REN Hui.Density Functional Theory Studies on Ethanol Physisorption on Ultrafine Silica[J]. Acta Phys. -Chim. Sin., 2006,22(07): 820-825
413. WANG Li-Jiang;ZHANG Cong-Jie.Structure and Stability of 2Cn+(n=1~9) Clusters[J]. Acta Phys. -Chim. Sin., 2006,22(06): 726-731
414. ZHANG Xiao-Qing;JIA Jian-Feng;WU Hai-Shun;PEI Xiao-Qin.Theory Investigation of (BCO)n(n=1~12)[J]. Acta Phys. -Chim. Sin., 2006,22(06): 684-690
415. QIAN Ping;YANG Zhong-Zhi.Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n(n=11~16)[J]. Acta Phys. -Chim. Sin., 2006,22(05): 561-568
416. CHEN Jin-Can;LI Jun;WU Wen-Juan;ZHENG Kang-Cheng.Structures and Anticancer Activities of a Series of Isomeric Complexes Ru(azpy))2Cl)2[J]. Acta Phys. -Chim. Sin., 2006,22(04): 391-396
417. LÜ Ling-Ling; WANG Yong-Cheng.Theoretical Studies on the Reaction Mechanism of Au+(1S, 3D) and N2O(1Σ+)[J]. Acta Phys. -Chim. Sin., 2006,22(03): 265-269
418. XU Can; ZHU Li-fang; GAO Chen-yang; CAO Juan.Density Functional Study on Silica Clusters (SiO2)nO2H4[J]. Acta Phys. -Chim. Sin., 2006,22(02): 152-155
419. HUANG Biao; ZHANG Jia-xing; LI Rui; SHEN Zi-yong; HOU Shi-min; ZHAO Xingyu; XUE Zeng-quan; WU Quan-de.First-principles Calculation of the Conductance of the Al-C60-Al Junction[J]. Acta Phys. -Chim. Sin., 2006,22(02): 161-166
420. MA Wen-jin; WU Hai-shun.Structure and Stability of AlmN2 (m=1~8) Clusters[J]. Acta Phys. -Chim. Sin., 2006,22(02): 178-182
421. CAO Mei-juan; CHEN Wen-kai; LIU Shu-hong; XU Ying; LI Jun-qian.A Density Functional Theoretical Study on the Chemical Adsorption of Benzene on Au(100) Surface[J]. Acta Phys. -Chim. Sin., 2006,22(01): 11-15
422. LIN Wei; ZHANG Yong-fan; LI Yi; CHEN Yong; LI Jun-qian.First Principle Studies on the Geometry and Electronic Structures of the SnO2(110) Surface[J]. Acta Phys. -Chim. Sin., 2006,22(01): 76-81
423. ZHANG Ying-Hui;RUAN Wen-Juan;WU Yang.DFT Study on the Geometric Structure and Raman Spectrum of meso-monophenylporphyrin (H2MPP)[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1390-1394
424. FANG Ran;GENG Zhi-Yuan;WANG Yong-Cheng;ZHANG Xing-Hui;WANG Dong-Mei;GAO Li-Guo;CHEN Xiao-Xia.Quantum Chemistry Study on the Abstraction Reaction of Germylene and Its Substituted Species with Thiirane[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1331-1336
425. ZHANG Cai-Rong;CHEN Hong-Shan;CHEN Yu-Hong;FENG Wang-Jun;LI Wei-Xue;XU Guang-Ji;KOU Sheng-Zhong.Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1368-1372
426. ZHU Meng-Qiang;PAN Gang;LIU Tao;LI Xian-Liang;YANG Yu-Huan;LI Wei;LI Jin;HU Tian-Dou;WU Zi-Yu;XIE Ya-Ning.Zn(II) Adsorption and Precipitation on γ-MnOOH-Water Interfaces DFT and XANES Calculation[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1378-1383
427. ZHU Yu;JIANG Gang;YU Gui-Feng;ZHU Zheng-He;WANG He-Yi;FU Yi-Bei.Adsorption Behavior of N2 on Pd Surface[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1343-1346
428. SHAO Shi-yong; LI Hai-yang; LUO Xiao-lin; XIAO Xue; NIU Dong-mei; WEN Li-hua; WANG Bin; LIANG Feng; HOU Ke-yong.Cluster- assistant Multiply Ionization of Acetonitrile by Nanosecond Laser[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1113-1116
429. GAO Li-guo; WANG Yong-cheng; GENG Zhi-yuan; CHEN Xiao-xia; LÜ Lingling; DAI Guo-liang; WANG Dongmei.Theoretical Study of the Reaction of Sc+ and Ti+ with CS2 in Gas Phase[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1102-1107
430. HU Xing-bang; LI Hao-ran; LIANG Wan-chun; HAN Shi-jun.Explore the Effect Induced by Water in the Proton Transfer Process of 5-fluorouracil[J]. Acta Phys. -Chim. Sin., 2005,21(09): 952-956
431. CHEN Wen-kai; CAO Mei-juan; LIU Shu-hong; XU Ying; LI Yi; LI Junqian.A Density Functional Study of Benzene Adsorption on Cu(100) Surface[J]. Acta Phys. -Chim. Sin., 2005,21(08): 903-908
432. LI Hui-ying; PU Min; CHEN Biao-hua.DFT Study on Double-bond Isomerization of trans-2-butene Catalyzed by Zeolites[J]. Acta Phys. -Chim. Sin., 2005,21(08): 898-902
433. LIU Shi-jun; CHEN Qi-yuan; FUNAHASHI Shigenobu.Kinetic Study of the Reactions of Porphyrin with Co(II), Ni(II) and Zn(II) Compounds in Supercritical Carbon Dioxide[J]. Acta Phys. -Chim. Sin., 2005,21(08): 893-897
434. HE Qin; ZHOU Li-xin.Theoretical Study on the Interaction of Platinum Compounds with DNA Base Pairs[J]. Acta Phys. -Chim. Sin., 2005,21(08): 846-851
435. SONG Yan; CHEN Hong-shan; ZHANG Cai-rong; WANG Guang-hou.Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters[J]. Acta Phys. -Chim. Sin., 2005,21(07): 735-739
436. WANG Yong; LI Hao-Ran; WU Tao; WANG Cong-Min; HAN Shi-Jun.Reaction Mechanism Study for the Synthesis of Alkylimidazolium-based Halide Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2005,21(05): 517-522
437. PU Min; CHEN Biao-Hua; LI Hui-Ying; LIU Kun-Hui.DFT Studies on Reaction Mechanism of the Double Bond Isomerization of Butene Catalyzed by 1-ethyl-3-methyl-imidazolium of the Ionic Liquid (II)[J]. Acta Phys. -Chim. Sin., 2005,21(04): 383-387
438. WANG Li-Jiang; ZHANG Cong-Jie; WU Hai-Shun.Structure, Stability and Spectra of CnBδ(δ=0, ±1; n=1~6) Clusters[J]. Acta Phys. -Chim. Sin., 2005,21(03): 244-249
439. CHEN Ren-Jie;WU Feng.Spectroscopic Investigation of New Binary Molten Salt Electrolytes Based on LiClO4 with Acetamide[J]. Acta Phys. -Chim. Sin., 2005,21(02): 177-181
440. ZHOU Jun-Hong;ZENG Yan-Li;MENG Ling-Peng;ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of ClO and ClO Radical[J]. Acta Phys. -Chim. Sin., 2005,21(02): 166-172
441. LI Quan;HUANG Fang-Qian.The Structure and Properties of the Hydrogen Bond between Complex of Pyridazine and Water[J]. Acta Phys. -Chim. Sin., 2005,21(01): 52-56
442. WU Wen-Juan;LAI Rong;ZHENG Kang-Cheng;YUN Feng-Cun.Quantitative Structure-Activity Relationship of Indolo[1,2-b]quinazoline Derivatives with Antitumor Activity[J]. Acta Phys. -Chim. Sin., 2005,21(01): 28-32
443. LUO Xiao-Ling;TANG Dian-Yong;LI Ming.Quantum Chemical Investigation of Solvent Effects on Hydroformylation Reaction[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1404-1410
444. Zhang Jing-Lai;Wang Lian-Bin;Wu Wen-Peng; Cao Ze-Xing.Electronic Absorption Spectra of Linear Cluster SC2nS2-(n=1~12)[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1428-1433
445. Geng Zhi-Yuan;Wang Yong-Cheng;Wang Han-Qing.Quantum Chemistry Study on Cycloaddition Reaction of Germylene X2Ge (X=H, CH3, F, Cl, Br) and Ethylene[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1417-1422
446. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1455-1458
447. Li Zhong-Hua;Wang Rui;Chen Zhen-Ning;Wei Yong-De;Zhou Bai-Bin.A DFT Study of the Vibrational Frequencies ofα-[XMo12O40]n- Heteropolyanions[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1329-1334
448. Shi Fu-Qiang;Jiang Xiao-Ming;Xu Zhi-Cheng;An Jing-Yi;Yu Jia-Yong.Theoretical Studies on Pyrrole-HCN Complexes in Gas Phase and in Solution[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1324-1328
449. Wang Yong;Li Hao-Ran;Wang Cong-Min;Xu Ying-Jie;Han Shi-Jun.Quantum Chemistry Study on the Cycloaddition Reaction of Dibromocarbene and Formaldehyde[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1339-1344
450. Liu Rang-Su;Liu Feng-Xiang;Dong Ke-Jun;Zheng Cai-Xing;Liu Hai-Rong;Peng Ping;Li Ji-Yong.Cluster Structions and Magic Number Characteristics during Solidification Process of Liquid Metal Al[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1093-1098
451. Lü Jin;Xu Xiao-Hong;Wu Hai-Shun.Structure and Magnetism of Con(n=2~10) Clusters[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1118-1122
452. Ren Yan-Liang;Wan Jian;Liu Jun-Jun;Wan Hong-Wen.A Theoretical Comparison on Vertical Excited States of Free-Base Porphin[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1089-1092
453. Wang Yan-Hua;Zou Jian-Wei;Hu Gui-Xiang;Zheng Ke-Wen;Yu Qing-Sen.Theoretical Studies on the Nucleophilic Additions of Mimic Compounds of Pyrroloquinoline Quinone with Ammonia[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1129-1133
454. Wang Yong-Cheng;Dai Guo-Liang;Geng Zhi-Yuan;Lü Ling-Ling;Wang Dong-Mei.A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1071-1077
455. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1172-1174
456. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 966-973
457. Hua Rui-Mao.Homogeneous Catalytic Activation of Hetero-Carbon Bond and Its Addition to Alkynes[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 989-994
458. Pu Min;Liu Kun-Hui;Li Hui-Ying;Chen Biao-Hua.DFT Studies on Reaction Mechanism of the Double Bond Isomerization of Butene Catalyzed by 1-ethyl-3-methyl-lmidazolium of the Ionic Liquid[J]. Acta Phys. -Chim. Sin., 2004,20(08): 826-830
459. Cao Xiao-Long;Guo Li.Vibrational Mode Analysis for the Multi-channel Reactions of O(3P) with CH2F[J]. Acta Phys. -Chim. Sin., 2004,20(06): 642-646
460. Liu Shou-Xin;Sun Cheng-Lin.Influence of Silver Deposition on the Transfer of Photogenerated Electrons for TiO2 Photocatalyst[J]. Acta Phys. -Chim. Sin., 2004,20(06): 621-625
461. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(05): 503-506
462. Ma Wen-Jin;Wu Hai-Shun.Study on the Structure and Stability of AlmN2 (m= 1~8) Clusters by DFT[J]. Acta Phys. -Chim. Sin., 2004,20(03): 290-295
463. Wang Hui;Zhang Xiu-Juan;Zhang Xiao-Hong;Wu Shi-Kang.The Preparation of Nano-sized Silica Gel Suspension and the Recognition of Transition Metal Cations[J]. Acta Phys. -Chim. Sin., 2004,20(03): 313-317
464. Jia Hong-Ying;Wang Ze-Xin.Study of Microdynamics for CO Adsorbing on Pt Low-index Surfaces[J]. Acta Phys. -Chim. Sin., 2004,20(02): 144-148
465. Wu ShuXin;Ma Zhi;Qin Yong-Ning;Qi Xiao-Zhou;Liang Zhen-Cheng.Photocatalytic Redox Activity of Doped Nanocrystalline TiO2[J]. Acta Phys. -Chim. Sin., 2004,20(02): 138-143
466. Niu Dong-Mei;Zhang Shu-Dong;Zhang Xian-Yi;Li Hai-Yang.Gas Phase Reaction of Laser Ablated Cu Plasma with Ethanol Clusters[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1114-1118
467. Bai Yu-Lin;Chen Xiang-Rong;Yang Xiang-Dong;Lu Peng-Fei.Structures of Small Sulfur Clusters Sn(n=2~8) from Langevin Molecular Dynamics Methods[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1102-1107
468. Shen Shao-Lai;Tang Jing-Chang;Cao Song;Wang Lei.Theoretical Studies of Near Edge X-rays Absorption Fine Structure for Cl Adsorbed on GaAs(111) Surface[J]. Acta Phys. -Chim. Sin., 2003,19(11): 1054-1058
469. Ma Wen-Jin;Wu Hai-Shun.Study on the Structure and Stability of the AlmN(m=2~9) Clusters by DFT[J]. Acta Phys. -Chim. Sin., 2003,19(10): 927-932
470. Xu Yi-Jun;Li Jun-Qian;Zhang Yong-Fan.O2 Adsorption on MgO(001) Surface with Oxygen and Magnesium Vacancies[J]. Acta Phys. -Chim. Sin., 2003,19(09): 815-818
471. Shao Xiao-Hong;Zhang Xian-Ren;Wang Wen-Chuan.Comparison of Density Functional Theory and Molecular Simulation Methods for Pore Size Distribution of Mesoporous Materials[J]. Acta Phys. -Chim. Sin., 2003,19(06): 538-542
472. Li Yong-Hong;Chen Li-Ping;Xu Wen-Yuan;Hong San-Guo.Reaction Mechanism of the Gas-phase Elimination of 2-bromopropionic Acid[J]. Acta Phys. -Chim. Sin., 2003,19(05): 389-392
473. Jiang Ling;Wang Gui-Chang;Guan Nai-Jia;Wu Yang;Cai Zun-Sheng;Pan Yin-Ming;Zhao Xue-Zhuang;Huang Wei;Li Yong-Wang;Sun Yu-Han;Zhong Bing.DFT Studies of CO Adsorption and Activation on Some Transition Metal Surfaces[J]. Acta Phys. -Chim. Sin., 2003,19(05): 393-397
474. Xu Yi-Jun;Li Jun-Qian;Zhang Yong-Fan;Chen Wen-Kai.Theoretical Study of O2 Adsorption on Perfect and Defect Sites of MgO(001) Surface[J]. Acta Phys. -Chim. Sin., 2003,19(05): 414-418
475. Wu Hai-Shun;Xu Xiao-Hong;Ma Wen-Jin;Jia Jian-Feng.A Theoritical Study on the Mechanism of Interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole Isomers[J]. Acta Phys. -Chim. Sin., 2003,19(05): 408-413
476. Zhao Yong-Xiang;Qin Xiao-Qin;Hou Xi-Cai;Xu Xian-Lun;Liu Dian-Sheng.Preparation,Characterization and Properties of Selective Hydrogenation on Ni-based Catalysts[J]. Acta Phys. -Chim. Sin., 2003,19(05): 450-454
477. Yu Ying;Zhang Qi-Yun;Li Xing-Guo.Reduction Process of Transition Metal Ions by Zinc Powder to Prepare Transition Metal Nanopowder[J]. Acta Phys. -Chim. Sin., 2003,19(05): 436-440
478. Li Feng-Yi;Xu Wen-Yuan;Yu Jun-Wen.Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane[J]. Acta Phys. -Chim. Sin., 2003,19(04): 338-341
479. Zhang Yuan;Cao Ai-Nian;Sun Yue-Ming;Liu Ju-Zheng;Gu Fan.Theoretical Study on the Interaction of Two NO Molecules and Dimers with Cu2[J]. Acta Phys. -Chim. Sin., 2003,19(03): 193-197
480. Chen Ying;Bian Xiu-Fang;Sun Min-Hua;Wang Li.Theoretical Study of Bernal Polyhedron of Aluminum Atomic Clusters[J]. Acta Phys. -Chim. Sin., 2003,19(03): 242-245
481. Guo Xiang-Yun.Formation and Growth Mechanism of Pdn Clusters Studied by the Monte Carlo Method[J]. Acta Phys. -Chim. Sin., 2003,19(02): 174-176
482. Zhang Xia;Tang ZiChao;Gao Zhen.The Binary Anion Clusters of Ge/Sn, Ge/Pb, Sn/Pb, Co/Ge, Co/Sn and Co/Pb[J]. Acta Phys. -Chim. Sin., 2003,19(01): 4-8
483. Zhang Yan-Ning;Wang Li;Bian Xiu-Fang.Melting of Au Nanoclusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2003,19(01): 35-39
484. Zhang Yong-Fan;Li Jun-Qian;Ding Kai-Ning;Chen Wen-Kai;Zhou Li-Xin.Theoretical Studies on the Geometries and Electronic Structures of the (111) Surfaces of Transition-Metal Carbides[J]. Acta Phys. -Chim. Sin., 2003,19(01): 40-45
485. Zhao Yan-Ying;Liu Ya-Jun;Zheng Shi-Jun;Huang Ming-Bao;Meng Ling-Peng.DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1081-1086
486. Li Quan;Xu Cheng-Gang;Wang Hong-Yan;Zhu Zheng-He.Thermodynamic Stability of PuH2 (g) Molecules[J]. Acta Phys. -Chim. Sin., 2002,18(10): 952-955
487. Chen Wen-Kai;Xu Jiao;Zhang Yong-Fan;Zhou Li-Xin;Li Jun-Qian.A Theoretical Study on the Proton Transfer in 2-hydroxy Pyridine[J]. Acta Phys. -Chim. Sin., 2002,18(09): 802-807
488. Zhou Shi-Qi;Zhang Xiao-Qi.A New Bridge Functional and Its Application to Density Functional Approach for Non-uniform Fluid[J]. Acta Phys. -Chim. Sin., 2002,18(08): 699-704
489. Wang Hui;Mei Ming-Hua;Xie Hong-Zhi;Fang Yu;Zhang Xiao-Hong;Wu Shi-Kang.Photo-physical Behavior of Modified β-Cyclodextrin by Dimethylamino Chalcone in Different Solvents[J]. Acta Phys. -Chim. Sin., 2002,18(06): 495-499
490. Cao Yang;Lü Chun-Xu;Lü Zao-Sheng;Cai Chun;Wei Yun-Yang;Li Bin-Dong.Theoretical Studies of the Bending Transformation of Nitronium and Nitrogen Dioxide[J]. Acta Phys. -Chim. Sin., 2002,18(06): 527-531
491. Pu Min;Wang Hai-Xia;Feng Xiao;Wu Dong;Sun Yu-Han.Research on the Rotation Rearrangement of C=C Double Bond of 3-Hydroxy Acrolein by Density Function Theory[J]. Acta Phys. -Chim. Sin., 2002,18(06): 522-526
492. Jin Ya-Xu;Liu Zong-Jian;Chen Wei-Xiang;Xu Zhu-De.Hydrogenation of Chlorophyll Over Carbon Nanotubessupported Nickel Catalyst at Normal Temperature and Pressure[J]. Acta Phys. -Chim. Sin., 2002,18(05): 459-462
493. Tan Jin-Zhi;Xiao He-Ming;Gong Xue-Dong;Li Jin-Shan.Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH3ONO2)2[J]. Acta Phys. -Chim. Sin., 2002,18(04): 307-314
494. Wang Li;Yi Su;Bian XiuFang.Atom Clusters in Liquid and Amorphous of Ni3Al Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(04): 297-301
495. Guo Sen-Li;Hou Ting-Jun;Xu Xiao-Jie;Zhang Bin;Zhu Dao-Ben.Crystal Structure Prediction of a New BEDTTTF Charge Transfer Salt[J]. Acta Phys. -Chim. Sin., 2002,18(04): 289-91
496. Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Zhang Fu-Qiang.Structure and Chemical Bonding of (XN)4R4 Cubic Clusters[J]. Acta Phys. -Chim. Sin., 2002,18(02): 127-130
497. Liu You-Cheng;Jiang Gang;Zhu Zheng-He.Molecular Structure for NX(X=F,Cl,Br) and the Contribution of Polarization Functions f Orbitals[J]. Acta Phys. -Chim. Sin., 2002,18(02): 117-121
498. Zeng Xiang-Hua;Xu Xiu-Lian;Wang Feng;Zhang Feng-Shou.Studies on the Dynamics of New Cluster Formation[J]. Acta Phys. -Chim. Sin., 2002,18(01): 26-29
499. Fan Yin-Heng;Liao Shi-Jian;Li Wei-Na;Xu Jie;Wang Fu-Dong.Thermal Stability of NanoKH Particles and Their Chemical[J]. Acta Phys. -Chim. Sin., 2002,18(01): 55-58
500. Wang Li;Yang Hua;Bian Xiu-Fang;Li Xi-Zhen.Melting of Ni Clusters with Free Surface[J]. Acta Phys. -Chim. Sin., 2001,17(12): 1097-1101
501. Liang Han-Dong;Liu Dun-Yi.Compositional and Constitutional Characterization of Au-S Cluster Ions[J]. Acta Phys. -Chim. Sin., 2001,17(09): 859-864
502. Li Quan;Wang Hong-Yan;Jiang Gang;Zhu Zheng-He.Structure and Potential Energy Function of PuX+(X=O,H,N,C)[J]. Acta Phys. -Chim. Sin., 2001,17(07): 622-625
503. Xue Wei-Dong;Zhang Guang-Feng;Zhu Zheng-He;Wang Xiao-Lin;Luo De-Li;Zou Le-Xi;Sun Ying.Calculation on Weakly Bound Carbon Dioxide Dimer by DFT[J]. Acta Phys. -Chim. Sin., 2001,17(06): 501-506
504. Ai Hong-Qi;Bu Yu-Xiang.Study on the Electron Transfer of N-3+N3 System by the Goldenrule[J]. Acta Phys. -Chim. Sin., 2001,17(03): 210-215
505. Wang Zun-Yao;Xiao He-Ming;Li Jin-Shan.Mechanism of the Reactions F+Cl2->ClF +Cl and Cl′F+Cl->Cl′+ClF[J]. Acta Phys. -Chim. Sin., 2001,17(02): 107-110
506. Yu Dian;Chen Zhi-Da;Wang Fan;Li Shu-Zhou.Study on Electronegativity and Hardness of the Elements by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2001,17(01): 15-22
507. Li Quan, Liu Xiao-Ya, Gao Tao, Zhu Zheng-He, Fu Yi-Bei, Wang Xiao-Lin, Sun Ying.Potentional Energy Function and Stability of PuOn+[J]. Acta Phys. -Chim. Sin., 2000,16(11): 987-991
508. Han Chun-Ying, Xing Xiao-Peng, Zhang Xia, Gao Zhen, Zhu Qi-He.Formation and Photodissociation of Fe、Co、Ni/P Binary Cluster lons[J]. Acta Phys. -Chim. Sin., 2000,16(09): 818-824
509. Li Yue, Hu Yong-Jun, Lv Ri-Chang, Wang Xiu-Yan.Multiphoton lonization and Ab lnitio Calculation of C4H5N-(NH3)n Hydrogen-bond Clusters[J]. Acta Phys. -Chim. Sin., 2000,16(09): 810-817
510. Cao Yu-Qun, Huang Rong-Bin, Zheng Lan-Sun.Non-equilibrium Kinetics of Clusters Growth under Laser Ablation(II)[J]. Acta Phys. -Chim. Sin., 2000,16(07): 621-626
511. Shi Tu-Jin, Liu Li, Yang Da-Lin, Zhu Qi-He.Ab initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia[J]. Acta Phys. -Chim. Sin., 2000,16(05): 416-421
512. Fu Ai-Ping, Du Dong-Mei, Zhou Zheng-Yu, Yu Qing-Sen.Electron Transfer Reaction Mechanism between M-C6H6 and M+-C6H6 Complexes[J]. Acta Phys. -Chim. Sin., 2000,16(04): 317-324
513. Liu Peng, Zeng Rong, Gao Zhen, Zhu Qi-He.Reaction of Silver and Sulfur Clusters[J]. Acta Phys. -Chim. Sin., 2000,16(01): 93-95
514. Zhou Li-Xin, Mang Chao-Yong, Zhang Yong-Fan.Gas-phase Acidity and Aromaticity of 1,2-dithiosquaric Acid[J]. Acta Phys. -Chim. Sin., 2000,16(01): 15-21
515. Hu Yi-Hua, Liu Mei-Xi, Wang Xiao-Juan, Zhou Jin-Yun, Yang Xin, Yang Shi-He.Photodissociation Spectroscopy of (C6H5F)+2[J]. Acta Phys. -Chim. Sin., 1999,15(12): 1057-1059
516. Zheng Hue-Gui, Zeng Jing-Hui, Liang Jia-He, Liu Fang-Xin.Solvated Ag Cluster Synthesis and Characterization[J]. Acta Phys. -Chim. Sin., 1999,15(11): 980-985
517. Liu Jian-Bo, Han Chun-Ying, Zeng Rong, Gao Zhen, Zhu Qi-He.Formation,Photodissociation and Structures of Si,Sn,Pb/P Binary Atomic Cluster lons[J]. Acta Phys. -Chim. Sin., 1999,15(10): 883-889
518. Chen Bo-Zhen, Huang Ming-Bao.Hyperfine Structure in the HCS Radical:DFT B3LYP Calculations[J]. Acta Phys. -Chim. Sin., 1999,15(08): 673-675
519. Gong Xue-Dong, Xiao He-Ming.Calculations of the Structure,Vibrational Spectrum and Thermodynamic Properties of Succinimide[J]. Acta Phys. -Chim. Sin., 1999,15(08): 688-692
520. Chen Bo-Zhen, Huang Ming-Bao, Yan Da-Yu.Calculation of (CH2)2N和(CH3)2NH+ by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 1999,15(06): 495-499
521. Wu Li-Ming, Huang Zun-Xing, Li Jun-Jian, Chen Hong, Zhang Yong-Fan, Zhou Li-Xin.Stduies of Distortion of [Pd(en)2Pd(en)2X2]4+n(X=Cl,Br,I) Chain[J]. Acta Phys. -Chim. Sin., 1999,15(06): 481-487
522. Cao Yu-Qun, Huang Rong-Bin, Zheng Lan-Sun.Non-equilibrium Kinetics of Clusters Growth under Laser ablation[J]. Acta Phys. -Chim. Sin., 1999,15(04): 345-350
523. Ding Er-Run, Wu Shu-Lin, Li Qing-Shan, Yin Yuan-Qi.Synthesis,Structural Characterization and Reaction of the Chiral Clusters[J]. Acta Phys. -Chim. Sin., 1999,15(03): 241-246
524. Wang Cheng, Liu Lei, Li Yu-Fen.Energies and Structures of (SiO2)n Clusters[J]. Acta Phys. -Chim. Sin., 1999,15(02): 143-149
525. Cai Yong, Zhu Xi-Wen, Yan Min, Chen Yong-Tai, Gao Ke-Lin.Chemical Reactions of Transition-metals with CO[J]. Acta Phys. -Chim. Sin., 1999,15(02): 162-166
526. Liu Jian-Bo, Han Chun-Ying, Zheng Wei-Jun, Gao Zhen, Kong Fan-Ao.Formation,Reaction and Photodessociation of Lead/Sulfur Clusters[J]. Acta Phys. -Chim. Sin., 1999,15(01): 22-27
527. Fan Yin-Heng, Liao Shi-Jian, Yu Dao-Rong.Thermal Stability and Chemical Reactivity of Nanometric Sodium Hydride[J]. Acta Phys. -Chim. Sin., 1998,14(12): 1057-1060
528. Yu Jian-Feng, Qin Du-Jie, Wu Tong-Hao, Wang Guo-Jia, Sun Jia-Zhong.The Repair Effect of Transition-Metal lons on the Lacunary Heteropoly Complexes with Keggin Structure[J]. Acta Phys. -Chim. Sin., 1998,14(05): 435-438
529. Lv Hai-Gang, Li Le-Min.Study on the Molecules EuS2 and Eu2S with Apparently Abnormal Valence by Means of Density Functional Theory[J]. Acta Phys. -Chim. Sin., 1998,14(05): 413-418
530. Sheng Chun, Zhou Shi-Yao, Li He-Xing, Deng Jing-Fa.The Crystallization Process and the Hydrogenation Activity of Ni-P/SiO2 Catalyst[J]. Acta Phys. -Chim. Sin., 1998,14(02): 164-168
531. Li Hai-Yang,Ma Chen-Sheng,Bai Ji-Ling,He Guo-Zhong.The Composition and Formation Mechanism of Negative Mn/O Binary Clusters Produced by Laser Vaporization[J]. Acta Phys. -Chim. Sin., 1997,13(10): 946-949
532. Zhang Xiao-Gang,Guo Xiang-Yun,Zhong Bing,Peng Shao-Yi.Monte Carlo Study of Methanol Clusters in Supercritical Cyclohexane System[J]. Acta Phys. -Chim. Sin., 1997,13(10): 898-903
533. Li Hai-Yang,Ma Chen-Sheng,Bai Ji-Ling,He Guo-Zhong.Valence of Precursor Compound Effects on the Stability and Composition of Cu/Cl Binary Cluster Produced by Laser Vaporization[J]. Acta Phys. -Chim. Sin., 1997,13(10): 933-937
534. Hu Yi-Hua,Wang Xiao-Juan,Zhan Ye-Hong,Ning Xin,Chen Li,Liu Mei-Xi,Lu Wen-Yun,Yan.Resonant Two-photon Ionization Spectra of the van der Waals Complex ο-xylene N2[J]. Acta Phys. -Chim. Sin., 1997,13(04): 289-292
535. Li Yue,Wang Xiu-Yan,Zhang Xiao-Guang,Li Lian-Bin,Lou Nan-Quan,Sheng Liu-Si,Zhang.The Photoionization Investigations of van der Waals Cluster ArHCl[J]. Acta Phys. -Chim. Sin., 1997,13(04): 322-327
536. Wu Guo-Sheng,Gao Yi-Qin,Chen Wen-Wu,Yang Da-Lin,Sheng Liu-Si,Wu Guo-Hua,Ye Wei-Q.Photoionization and Dissociation of 4H-furan by Synchrontron Radiation[J]. Acta Phys. -Chim. Sin., 1997,13(02): 188-192
537. Chen Wen-Wu,Gao Yi-Qin,Wu Guo-Sheng,Yang Da-Lin,Sheng Liu-Si,Wu Guo-Hua,Ye Wei-Q.The Study of the 6-H Pyridine Clusters[J]. Acta Phys. -Chim. Sin., 1996,12(12): 1067-1070
538. Ma Chen-Sheng,Li Hai-Yang,Bai Ji-Ling,He Guo-Zhong.Magic Number Cluster Ion Mn+5[J]. Acta Phys. -Chim. Sin., 1996,12(10): 926-928
539. Xu Zong-Rong,Gao Yan-Ling.Reactive Dynamics for Si4+Si3:Influences of Vibrationally Excited State to Reaction[J]. Acta Phys. -Chim. Sin., 1996,12(05): 396-399
540. Shi Yang,Gao Zhen,Zhu Qi-He,Kong Fan-Ao.Atomic and Molecular Clustering Kinetics in Gas Phase I.Basic Model of Chemical Kinetics[J]. Acta Phys. -Chim. Sin., 1996,12(03): 196-201
541. Ma Chen-Sheng, Li Hai-Yang, Zhang Xiao-Guang, Bai Ji-Ling, Wang Xiu-Yan, Zhang Gui-Qiu, Wang Li, He Guo-Zhong, Lou Nan-Quan.Production of Copper Oxide Negative Cluster Ions[J]. Acta Phys. -Chim. Sin., 1996,12(02): 185-189
542. Sheng Liu-Si,Qi Fei,Gao Hui,Luo Zhi-Yong,Zhang Yun-Wu.Studies of C4H5Cl+ by Interamolecular Ion-Molecule Reactions within Cluster (C2H3Cl)2[J]. Acta Phys. -Chim. Sin., 1995,11(11): 1004-1007
543. Hong Gong-Yi,Li Le-Min,Xu Guang-Xian,Lin Xian-Jie.The Linkage Isomerism of Lanthanum Monocarboxide[J]. Acta Phys. -Chim. Sin., 1995,11(06): 481-483
544. Liu Han-Xing, Li Bo-Fu, Sun Jia-Zhong.Study on Electronic Structure and d-d Excited Energies of Cr3+ Complexes[J]. Acta Phys. -Chim. Sin., 1994,10(11): 978-985
545. Yu Zhong-De, Zhang Nan, Gao Zhen, Kong Fan-Ao, Zhu Qi-He.The Formation and Photodissociation of Copper-Sulfur Cluster Ions[J]. Acta Phys. -Chim. Sin., 1994,10(02): 97-99
546. Zhang Nan, Yu Zhong-De, Feng Wan-Yong, Wu Xiao-Jun, Gao Zhen, Zhu Qi-He, Kong Fan-Ao.The Role of Hydrogen Atoms in the Formation Hydrogenated Carbon Clusters[J]. Acta Phys. -Chim. Sin., 1994,10(02): 126-129
547. Zhang Nan, Yu Zhong-De, Wu Xiao-Jun, Gao Zhen, Zhu Qi-He, Kong Fan-Ao.A Primary Study of the Formation and Photolysis of Tantalum Sulfide Cluster Ions[J]. Acta Phys. -Chim. Sin., 1994,10(01): 44-49
548. Shi Yang; Zhang Nan; Gao Zhen; Zhu Qi-He; Kong Fan-Ao.A Primary Study for the Formation and Photodissociation of Aluminum Sulfide Cluster Ions[J]. Acta Phys. -Chim. Sin., 1993,9(03): 299-301
549. Shen Yi-Min; Li Bo-Fu; Sun Jia-Zhong.Theoretical Stury of Electronic Structures of Some Octahedral Transition Metal Complexes[J]. Acta Phys. -Chim. Sin., 1991,7(04): 404-408
550. GUO Zi-Han, HU Zhu-Bin, SUN Zhen-Rong, SUN Hai-Tao.Density Functional Theory Studies on Ionization Energies, Electron Affinities, and Polarization Energies of Organic Semiconductors[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
551. ZHOU Yang, CHENG Qing-Qing, HUANG Qing-Hong, ZOU Zhi-Qing, YAN Liu-Ming, YANG Hui.Highly Dispersed Cobalt-Nitrogen Co-doped Carbon Nanofiber as Oxygen Reduction Reaction Catalyst[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
552. YAN Hui-Jun, LI Biao, JIANG Ning, XIA Ding-Guo.First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li1-xNiO2-ySy[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
553. CHEN Chi, ZHANG Xue, ZHOU Zhi-You, ZHANG Xin-Sheng, SUN Shi-Gang.Experimental Boosting of the Oxygen Reduction Activity of an Fe/N/C Catalyst by Sulfur Doping and Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
554. LIU Yu-Yu, LI Jie-Wei, BO Yi-Fan, YANG Lei, ZHANG Xiao-Fei, XIE Ling-Hai, YI Ming-Dong, HUANG Wei.Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
555. XU Wei-Yun, WANG Li-Li, MI Yi-Ming, ZHAO Xin-Xin.Effect of Adsorption of Fe Atoms on the Structure and Properties of WS2 Monolayer[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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