Density Functional Theory Studies on Ethanol Physisorption on Ultrafine Silica _Acta Phys Chim Sin

ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU

Acta Phys Chim Sin >> 2006,Vol.22>> Issue(07)>> 820-825 doi: 10.3866/PKU.WHXB20060710 中文摘要

Article

Previous Articles Next Articles

Density Functional Theory Studies on Ethanol Physisorption on Ultrafine Silica

ZHANG Zhi-Qiang;QU Yi-Xin;REN Hui
College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Abstract
References
Other similar articles

Full text: PDF (726KB) Export: BibTeX | EndNote (RIS)

The surface geometries of ultrafine silica and its adsorption property for ethanol had been studied by density functional theory using the small cluster model as well as the periodic model. It was found that the method of small cluster model had superiority in some cases, while the periodic model could consider the surface environment of the ultrafine silica in more details. The results indicated that the ethanol molecules were adsorbed on the silica surface mainly through hydrogen bonds, and they favored to act as hydrogen bond acceptors.

Keywords: Density functional theory Period model Physisorption Hydrogen bond Ultrafine silica
Received: 2006-01-11 Accepted: 2006-03-06 Publication Date (Web): 2006-06-27
Corresponding Authors: QU Yi-Xin Email: quyx@mail.buct.edu.cn

Cite this article: 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. doi: 10.3866/PKU.WHXB20060710

Service

Add to my bookshell

Add to citation manager

Authors

1． WENG Xiao-Long, WANG Yan, JIA Chun-Yang, WAN Zhong-Quan, CHEN Xi-Ming, YAO Xiao-Jun.Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1990-1998
2． WU Yang, YUE Li-Li, LIU Qiao-Zhen, WANG Xia.A Theoretical Study of the Thermodynamic Properties of Imidazolium Acetate Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1960-1966
3． ZHAO Yan, AO Yin-Yong, CHEN Jian, SONG Hong-Tao, HUANG Wei, PENG Jing.Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li⁺-Crown Ether Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1681-1690
4． GU Yong-Bing, CAI Qiu-Xia, CHEN Xian-Lang, ZHUANG Zhen-Zhan, ZHOU Hu, ZHUANG Gui-Lin, ZHONG Xing, MEI Dong-Hai, WANG Jian-Guo.Theoretical Insights into Role of Interface for CO Oxidation on Inverse Al₂O₃/Au(111) Catalysts[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1674-1680
5． WANG Juan, LI Shi-Kun, ZHAO Zhen-Chao, ZHOU Dan-Hong, LU An-Hui, ZHANG Wei-Ping.Density Functional Theory Study of CO₂ Adsorption in Amine-Functionalized Carbonaceous Materials[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1666-1673
6． MA Hong-Xing, GE Ting-Jie, CAI Qian-Qian, XU Ying-Hua, MA Chun-An.Catalytic Effect of Silver Cathodes on 3,4,5,6-Tetrachloropicolinic Acid Dechlorination in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1715-1721
7． JIA Xiao-Fang, ZHANG Cong-Jie.A Theoretical Investigation of the Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1434-1438
8． XIE Fang, ZHANG Xing-Tang, FAN Zhi-Qiang, ZHANG Xiao-Jiao, YU Ji-Hai, XU Hua, CHU Yu-Fang.Effect of Rotation on the Electronic Transport Properties of a Molecular Device[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1453-1459
9． YIN Hai-Feng.Plasmon Excitations in Silicene Quantum Dot Dimers[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1446-1452
10． WU Shao-Gui, FENG Dan.Free Energy Calculation for Base Pair Dissociation in a DNA Duplex[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1282-1288
11． ZHAO Jun-Feng, SUN Xiao-Li, HUANG Xu-Ri, LI Ji-Lai.A Theoretical Study on the Reactivity and Charge Effect of PtRu Clusters toward Methanol Activation[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1175-1182
12． ZUO Hui-Wen, LU Chun-Hai, REN Yu-Rong, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai.Pt₄ Clusters Supported on Monolayer Graphitic Carbon Nitride Sheets for Oxygen Adsorption: A First-Principles Study[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1183-1190
13． LIU Jian-Hong, Lü Cun-Qin, JIN Chun, WANG Gui-Chang.First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces[J]. Acta Phys. -Chim. Sin., 2016,32(4): 950-960
14． ZOU Jing, FAN Zhi-Lin, JIANG Li-Sha, ZHOU Dan-Hong.Theoretical Study of the Solvent Adsorption on Ti-Peroxo Active Center in Ti-MWW Zeolite[J]. Acta Phys. -Chim. Sin., 2016,32(4): 935-942
15． LIU Xue-Sen, LEI Dan, GAN Li-Hua.Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆[J]. Acta Phys. -Chim. Sin., 2016,32(4): 929-934
16． SONG Xiu-Neng, WANG Guang-Wei, CHANG Yan, MA Yong, WANG Chuan-Kui.Theoretical Study on X-Ray Spectroscopy of 1,1,2,3,4,5-Hexaphenylsilole[J]. Acta Phys. -Chim. Sin., 2016,32(4): 943-949
17． HU Ai-Bin, PAN Zhi-Quan, CHENG Qing-Rong, ZHOU Hong.Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2,6-Bis(2-benzimidazolyl)pyridine[J]. Acta Phys. -Chim. Sin., 2016,32(3): 665-670
18． GAO Sha, LAN Wen-Bo, LIN Ying-Wu, LIAO Li-Fu, NIE Chang-Ming.Molecular Recognition of α,β-Unsaturated Carbonyl Compounds and Chiral Guests by Uranyl-Salophen Receptors[J]. Acta Phys. -Chim. Sin., 2016,32(3): 683-690
19． WANG Su-Min, ZHAO Rong-Na, WANG Qi-Guan, GUO Hao, LI Jin-Hua, ZHANG Wen-Hui.Ureidopyrimidinone Quadruple Hydrogen-Bonded Ferrocene Dimer: Control of Electronic Communication[J]. Acta Phys. -Chim. Sin., 2016,32(3): 611-616
20． LI Shao-Ren, LU Xiao-Qing, ZHU Hou-Yu, GUO Wen-Yue.Mechanism of C―N Bond Cleavage in Aniline on MoP(001) Surface[J]. Acta Phys. -Chim. Sin., 2016,32(2): 465-473
21． LIU Zhi-Hong, FAN Cheng-Cheng, ZHANG Tian-Tian, JI Xian-Jing, CHEN Sheng-Hui, SUN Shuang-Qing, HU Song-Qing.Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations[J]. Acta Phys. -Chim. Sin., 2016,32(2): 445-452
22． ZHENG Dong, YUAN Xiang-Ai, MA Jing.Rationalization of pH-Dependent Absorption Spectrum of o-Methyl Red in Aqueous Solutions: TD-DFT Calculation and Experiment Study[J]. Acta Phys. -Chim. Sin., 2016,32(1): 290-300
23． WANG Jun, LI Li, WEI Zi-Dong.Density Functional Theory Study of Oxygen Reduction Reaction on Different Types of N-Doped Graphene[J]. Acta Phys. -Chim. Sin., 2016,32(1): 321-328
24． YE Chuan-Xiang, MA Hui-Li, LIANG Wan-Zhen.Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation[J]. Acta Phys. -Chim. Sin., 2016,32(1): 301-312
25． LIU Shu-Bin.Information-Theoretic Approach in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 2016,32(1): 98-118
26． ZHOU Yu, XU Jing, WANG Nan-Nan, YU Zhi-Wu.Excess Spectroscopy: Concept and Applications[J]. Acta Phys. -Chim. Sin., 2016,32(1): 239-248
27． AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng.Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 3-13
28． CUI Ying-Na, YIN Jing-Mei, JIA Ying-Ping, LI Shen-Min.Experimental and Density Functional Theoretical Studies on the Spectra of N,N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1647-1654
29． LI Wei, ZHANG Jing, QI Chuan-Song.Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1690-1698
30． 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
31． WU Shao-Gui, GAO Xiao-Tong, LI Quan, LIAO Jie, XU Cheng-Gang.F₁-ATPase Stabilizes and Positions Adenosine Triphosphate Revealed by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1803-1809
32． LIAO Zhi-Jian, QIN Zhen-Li, DU Si-Nan, LI Si-Yu, CHEN Guan-Hou, ZUO Fang, LUO Jian-Bin.Orientational Transitions of Liquid Crystal Driven by Hydrogen-Bond Interaction at the Liquid Crystal-Aqueous Interface[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1733-1740
33． CHEN Rong, ZHOU Wo-Hua, WU Zi-Wen, XU Xuan, XU Zhi-Guang.Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni₃(L)₄(NCS)₂] (L = dpa^-, mpta^-, mdpa^-, mppa^-)[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1683-1689
34． 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
35． 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
36． 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
37． ZHANG Qiang, CHENG Cheng, ZHANG Xia, ZHAO Dong-Xia.Jump Rotational Mechanism of Ammonium Ion in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1461-1467
38． 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
39． 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
40． HUA Shu-Gui, JIN Hao, OUYANG Yong-Zhong.Contribution of Non-Covalent Interactions to the Gas-Phase Stability of the Double-Helix of B-DNA: A Density Functional Theory Study with GEBF Approach[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1309-1314
41． 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
42． 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
43． 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
44． 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
45． 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
46． 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
47． 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
48． 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
49． WANG Meng, PAN Xu, DAI Song-Yuan, CHEN Jian.Influence of Intermolecular Interactions on the Mesogenic Properties of Imidazolium Salts[J]. Acta Phys. -Chim. Sin., 2015,31(4): 653-659
50． 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
51． 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
52． 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
53． 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
54． 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
55． 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
56． 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
57． 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
58． 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
59． 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
60． 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
61． SONG Da-Yong, CHEN Jing.Hydrogen-Bonding Interactions between Ionic Liquid 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate and Water[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1605-1610
62． ZHONG Jin-Lian, PAN Hong, LUO Xu-Zhong, HONG San-Guo, ZHANG Ning, HUANG Jian-Bin.Two-Component Supramolecular Organogels Formed from L-Phenylalanine Derivatives and Aliphatic Amines[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1688-1696
63． 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
64． CAO Xiao-Xiao, SU Yan, ZHAO Ji-Jun, LIU Chang-Ling, ZHOU Pan-Wang.Stability and Raman Spectroscopy of Alkane Guest Molecules (C_nH_m, 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
65． 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
66． HE You-Zhou, LIU Yun, LIU Peng, FENG Wen, YUAN Li-Hua.Self-Assembly of Vesicles from Oligoaramide Based on Multiple Hydrogen Bonds[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1501-1508
67． 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
68． BAI Shu, CHANG Ying, LIU Xiao-Juan, LIU Fu-Feng.Interactions between Trehalose and Amino Acids by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1239-1246
69． 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
70． 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
71． 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
72． 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
73． WANG Wen-Qing, ZHANG Yu-Feng, GONG Yan.Crystal Fine Structure and Optical Rotatory Angle Study on Spin Superfluidity of Intermolecular N⁺H…O^-Hydrogen Bond Electron Cooper Pairing onto D-, L-, and DL-Valine Optical Lattices[J]. Acta Phys. -Chim. Sin., 2014,30(4): 608-622
74． 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
75． 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
76． 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
77． 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
78． GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang.Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands[J]. Acta Phys. -Chim. Sin., 2014,30(2): 265-272
79． 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
80． 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
81． 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
82． 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
83． 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
84． 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
85． 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
86． 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
87． 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
88． 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
89． 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
90． LIU Shuai, LI Shu-Shi, LIU Dong-Jia, WANG Chang-Sheng.Site Preferences of Adenine Hydrogen Bonding to Peptide Amides[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2551-2557
91． 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
92． 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
93． 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
94． 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
95． 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
96． 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
97． 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
98． 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
99． 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
100． 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
101． 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
102． 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
103． ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo.Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1891-1899
104． 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
105． 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
106． 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
107． 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
108． QIAN Jia-Sheng, LIU Ming-Xian, GAN Li-Hua, LÜ Yao-Kang, CHEN Ling-Yan, YE Rui-Jie, CHEN Long-Wu.Synthesis and Electrochemical Performance of Microporous Carbon Using a Zinc(II)-Organic Coordination Polymer[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1494-1500
109． NIE Jing, LU Zhang-Hui, YAO Jun, GUI Tian, CHEN Xiang-Shu.Structural, Electronic and Magnetic Properties of Ti_nO₂ and Ti_nO₂^-(n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1433-1440
110． 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
111． WANG Wen-Qing, SHEN Xin-Chun ZHANG Yu-Feng GONG Yan.Emergent Paramagnetism in D- and L-Alanine Crystals: Spin-Orbital Separation in Quasi-One-Dimensional N⁺H…O^? Bonds[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1396-1400
112． WANG Chang-Sheng, LIU Peng, YU Nan.Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1173-1182
113． 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
114． 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
115． 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
116． 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(S_1-xSe_x)₂ Solid Solutions[J]. Acta Phys. -Chim. Sin., 2013,29(05): 920-928
117． 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
118． 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
119． 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
120． 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
121． WANG Wen-Qing, GONG Yan, SHEN Xin-Chun, ZHANG Yu-Feng.Experimental Test of“Parity-Time Asymmetry”in Electron Spin-Flip Raman Scattering of the N⁺H…O Hydrogen Bond in Chiral Alanine Crystals[J]. Acta Phys. -Chim. Sin., 2013,29(03): 473-478
122． 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
123． 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
124． 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
125． 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
126． 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
127． 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
128． 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
129． 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
130． WANG Shu-Jian, LI Ying, WU Di.Properties and Weak Directionality of the π-Lithium Bond in C₂H_4-nF_n···LiH (n =0, 1, 2) Dimers[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2817-2823
131． 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
132． LIU Dong-Jia, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and Uracil Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2809-2816
133． 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
134． 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
135． 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
136． 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
137． 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
138． 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
139． 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
140． 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
141． SHEN Jian-Lei, YANG Xin-Guo, HUANG Liao, SHEN Qi-Li, LIU Zhen-Hui, ZHANG Feng-Ju.Synthesis and Photophysical Behavior of Two Novel Bis(1,8-naphthalimides) Containing Triazine Spacers[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1992-1999
142． 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
143． 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
144． 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
145． 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
146． 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
147． 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
148． 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
149． 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
150． 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
151． 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
152． 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
153． 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
154． 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
155． 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
156． 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
157． 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
158． 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
159． GUO Xin, TAN See-Hua, SHANG Zhi-Jun, GUO Yu-Cong, ZHANG Yun-Hong.Confocal Raman Spectroscopy Studies on the Interactions between NH₄⁺, NO₃^- and H₂O in Supersaturated NH4NO3 Droplets[J]. Acta Phys. -Chim. Sin., 2012,28(04): 766-772
160． MAWen-Jin, LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structure Characteristics and Stability of Al_nO₂^± Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(04): 805-810
161． 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
162． WANG Wen-Qing, SHEN Xin-Chun, WU Ji-Lan, GONG Yan, SHEN Guo-Hua, ZHAO Hong-Kai.Heat Capacity and DC-Magnetic Susceptibility Evidence for the Asymmetry of Electron Spin-Flip Phase Transition of N⁺H…O^- Bond in Chiral Alanine Crystal[J]. Acta Phys. -Chim. Sin., 2012,28(04): 773-780
163． 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
164． 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
165． 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
166． 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
167． 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
168． KONG Xiang-Lei.Effects of Mode-Mode Coupling on Vibrational Frequency Blue Shift in Improper H-Bonded Systems[J]. Acta Phys. -Chim. Sin., 2012,28(02): 303-308
169． 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
170． 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
171． 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
172． 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
173． 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
174． 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
175． 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
176． 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
177． 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
178． 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
179． 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
180． 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
181． HE Jin-Song, YANG Hong-Wei, GAN Xiao-Ling, CAI Ran, ZHU Song-Ming, YU Yong, LI Jian-Ping, MU Tai-Hua, ZHU Wan-Peng.Energy Characterization of Effect for Ions on the Structure of Water[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2499-2504
182． YE Bin, GAO Cai, ZHAO Han, CHEN Kai-Song, YANG Suo, LIU Xiang-Nong.¹H NMR Investigation on Effect of Solute Concentration on the Hydrogen Bonding and Glass Transition of Three-Carbon Polyalcohol Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2505-2511
183． ZHANG Xia, ZHANG Qiang, ZHAO Dong-Xia.Hydrogen Bond Lifetime Definitions and the Relaxation Mechanism in Water Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2547-2552
184． 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
185． 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
186． 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
187． 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
188． 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
189． 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
190． 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
191． 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
192． 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
193． ZHU Yuan-Qiang, GUO Jian-Chun, YE Zhong-Bin.AuCl_x (x=1, 3)-Catalyzed Benzannulation Mechanisms between 2-Propynyl-hypnone and Benzyne[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2043-2050
194． 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
195． 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
196． 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
197． 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
198． 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
199． 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
200． 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
201． JIN Jing, GONG Yuan-Yuan, WU Han-Qing, LI Lei, NIU Shu-Yun.Crystal Structure and Surface Photoelectric Property of Mn(II) Coordination Complexes[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1587-1594
202． 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
203． 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
204． LUO Xu-Zhong, WANG Qiong, ZHONG Jin-Lian, PAN Hong, CHEN Zhi-Xing.Synthesis of π-Conjugated Triphenylbenzene Derivatives and Their Gelling Property[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1719-1724
205． 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
206． 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
207． 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
208． 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
209． CHEN Cong, LI Wei-Zhong, SONG Yong-Chen, WENG Lin-Dong.Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1372-1378
210． 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
211． 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
212． 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
213． 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
214． 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
215． 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
216． 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
217． 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
218． 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
219． LIAO Rui-Jin, ZHU Meng-Zhao, ZHOU Xin, YANG Li-Jun, YAN Jia-Ming, SUN Cai-Xin.Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media[J]. Acta Phys. -Chim. Sin., 2011,27(04): 815-824
220． LIU Yun, HE You-Zhou, YUAN Li-Hua, FENG Wen.Synthesis and Self-Assembly of an Oligoaramide Containing Multiple Hydrogen Bonds[J]. Acta Phys. -Chim. Sin., 2011,27(04): 918-924
221． YANG Zong-Xian, XIE Luo-Gang.Adhesion of Small Cu_x (x=1-4) Clusters on a CeO₂(111) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(04): 851-857
222． YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong.First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(04): 808-814
223． 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
224． PEI Xiao-Mei, ZHAO Jian-Xi, WEI Xi-Lian.Effect of Sodium Salicylate on the Formation and Properties of Wormlike Micelles in Aqueous Cationic Gemini Surfactant Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(04): 913-917
225． 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
226． 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
227． 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
228． 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
229． 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
230． 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
231． LU Ting, WANG Xiao-Dong, ZHANG Tao.Gelation of n-Butanol by a Catanionic Surfactant System[J]. Acta Phys. -Chim. Sin., 2011,27(02): 486-490
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． 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
236． QIN Shan-Shan, YU Zhi-Wu.Molecular Dynamics Simulations of α-Tocopherol in Model Biomembranes[J]. Acta Phys. -Chim. Sin., 2011,27(01): 213-227
237． BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu.Geometries, Electronic and Magnetic Properties of TbSi_n (n=2-13) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(01): 39-46
238． HAO Ping, GAO Yun-Yan, OU Zhi-Ze, LI Yi, WANG Zhong-Li, WANG Xue-Song.Preparation of Aminopyridine Grafted Carbon Nanotube and Its Interaction with Horseradish Peroxidase[J]. Acta Phys. -Chim. Sin., 2011,27(01): 233-240
239． 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
240． 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
241． 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
242． 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
243． 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
244． 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
245． 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
246． 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
247． 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
248． GAN Li-Hua, LIU Ming-Xian, CHEN Long-Wu, HU Jun, LIU Hong-Lai.Effect of Catalysts on the Morphologies of Carbon Materials Synthesized by an Emulsion Templating Method[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2666-2671
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.NO_x 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． 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
254． 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
255． LIU Hong, CHEN Yan-Qin, YANG Yu-Qiong.Inverse Hydrogen Bond between Silicane and AB-Type[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2286-2291
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． HU Jin-Chuan, FENG Wen, LI Xiang-Hui, YANG Liu-Qing, YUAN Li-Hua, HE Lan, GONG Bing.One-Pot Formation of Aromatic Oligoamide Macrocycles and the Corresponding Mechanism[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1811-1822
262． 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
263． GONG Xiao-Xia, DU Ji-Guang, JIANG Gang.Structures and Stabilities of Pb_mTe_n (m+n≤6) Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1669-1675
264． YANG Yong-An, YUAN Li-Hua, HU Jin-Chuan, ZOU Shu-Liang, FENG Wen, GONG Bing.Spherical Assemblies of Cyclo[6]aramide with Polar Side Chains[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1557-1564
265． 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
266． 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
267． 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
268． MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structural Characteristics and Stability of C_nAl⁺ Small-Size Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1396-1400
269． 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
270． 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
271． 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
272． 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
273． YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng.Structures andMagnetic Properties of Fe_6-xAl_x Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1391-1395
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． 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
276． 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
277． ZHANG Min, ZHENG Yan-Ping, JIANG Xiao-Nan, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bonding in Strength N—H…O=C Hydrogen Bond Trimers[J]. Acta Phys. -Chim. Sin., 2010,26(03): 735-739
278． 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
279． 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
280． 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
281． 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
282． 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
283． 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
284． LI Zhi-Feng, ZHU Yuan-Cheng, ZUO Guo-Fang, TANG Hui-An, LI Hong-Yu.Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH₃[Y=CH₃, CH₂CH₃, CH(CH₃)₂, C(CH₃)₃] System[J]. Acta Phys. -Chim. Sin., 2010,26(02): 429-435
285． 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
286． HE Jin-Song, YANG Hong-Wei, CAI Ran, LO Chih-Kang, ZHU Wan-Peng.Hydration of β-Lactoglobulin in Magnetized Water: Effect of Magnetic Treatment on the Cluster Structure of Water and Hydration Properties of Proteins[J]. Acta Phys. -Chim. Sin., 2010,26(02): 304-310
287． 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
288． 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
289． 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
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 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
295． 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
296． 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
297． 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
298． 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
299． 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
300． 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
301． CHEN Jin-Can, CHEN Lan-Mei, LIAO Si-Yan, ZHENG Kang-Cheng.Hydrolysis Mechanismof the Antitumor Complex [HL][trans-Ru^IIICl₄L₂] (L=2-NH₂-5-Me-STz)[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2543-2550
302． 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
303． 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
304． 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
305． 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
306． 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
307． 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
308． 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
309． 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
310． 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
311． 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
312． LIU Yan-Zhu, ZHANG Ling, LI Xia, LI Yong-Xiu.Comparison among the Spectral Properties ofMethyl Salicylate and Its Nitration Products by Iron (III) Nitrate[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2118-2122
313． 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
314． 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
315． 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
316． JIA Guo-Zhu, HUANG Ka-Ma, YANG Xiao-Qing, SONG Jian-Ping, YANG Li-Jun.Specific Phenomenon of Effective Permittivity for DMF-H₂O Solution[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1906-1910
317． 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
318． 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
319． 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
320． 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
321． 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
322． 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
323． 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
324． 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
325． 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
326． 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
327． ZHANG Li, NIU Shu-Yun, JIN Jing, SUN Li-Ping, SHI Zhong-Feng, LI Lei.Preparation and Light-Induced Surface Electron Behavior of Ni(II) Based on Aromatic Polycarboxyl Acids[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1161-1166
328． 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
329． GE Gui-Xian, TANG Guang-Hui, JING Qun, LUO You-Hua.Interaction of CO with PalladiumClusters Pd_n (n=1-8)[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1195-1200
330． 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
331． 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
332． 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
333． 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
334． 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
335． 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
336． 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*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)[J]. Acta Phys. -Chim. Sin., 2009,25(04): 655-660
337． CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. -Chim. Sin., 2009,25(04): 783-791
338． 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
339． LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
340． 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
341． WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
342． 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
343． 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
344． LV Feng-Zhen; PENG Zeng-Hui; ZHANG Ling-Li; YAO Li-Shuang; LIU Yan; XUAN Li.A New Type of Hydrogen-Bonded LBL Photoalignment Film for Liquid Crystal[J]. Acta Phys. -Chim. Sin., 2009,25(02): 273-277
345． LUO Xiao-Yan; JIA Wen-Hong; ZHANG Cong-Jie.Structure and Electronic Properties of In_nNa and In_nNa⁺(n=2-8) Clusters[J]. Acta Phys. -Chim. Sin., 2009,25(02): 261-266
346． PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
347． LIU Jie-Xiang; WEI Xian; ZHANG Xiao-Guang; WANG Gui-Xiang; HAN En-Shan; WANG Jian-Guo.NO_x Adsorption in [Ag]-AlMOR Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2009,25(01): 91-96
348． 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
349． ZHANG Fu-Chun; ZHANG Zhi-Yong; ZHANG Wei-Hu; YAN Jun-Feng; YUN Jiang-Ni.Electronic Structure of Pb_xSr_1-xTiO₃[J]. Acta Phys. -Chim. Sin., 2009,25(01): 61-66
350． YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
351． 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
352． 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
353． YUAN Kun; LIU Yan-Zhi; ZHU Yuan-Cheng; ZHANG Ji.Hydrogen-Bonded Complex between Ozone and Thioperoxy Radical in Gas-Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2065-2070
354． 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
355． YANG Zhen; YANG Xiao-Ning; XU Zhi-Jun.Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2047-2052
356． 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
357． 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
358． NI Jie; LI An-Yong; YAN Xiu-Hua.Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)_1≤n≤3[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2000-2006
359． 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
360． 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
361． 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
362． 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
363． CHEN Xin; LI Ying; JIANG Qing.Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1797-1802
364． 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
365． 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
366． 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
367． 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
368． MA Wen-Jin; ZHANG Xian-Ming; XU Xiao-Hong; WANG Yan-Bin; WU Hai-Shun.Structure Characteristics and Stability of C_nAl₂ (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1477-1480
369． ZHENG Bo; LI He-Xian; WANG Guo-Chang; LIU Kun; YUAN Wei; LI He; LIANG Bo.Supramolecular Complexation in Water-Methanol Mixtures[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1503-1506
370． 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
371． SUN Hui-Qing; DING Shao-Feng; WANG Yu-Tian; DENG Bei; FAN Guang-Han.Structural, Energetical and Electronic Properties of CdO and Cd_xZn_1-xO Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1233-1238
372． SHEN Qiu-Chan; LIANG Wan-Chun; HU Xing-Bang; LI Hao-Ran.Molecular Dynamics Simulation for Formamide Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1169-1174
373． 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
374． YUAN Kun; LIU Yan-Zhi; LV Ling-Ling.Red Shift Hydrogen Bond of Open-Shell (CH₃)₂S(O)…HOO Complexes in Gas Phase: Structures and Properties[J]. Acta Phys. -Chim. Sin., 2008,24(05): 861-867
375． 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
376． 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
377． 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
378． 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
379． ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
380． MIAO Yue; YUAN Hong-Kuan; CHEN Hong.Electronic Structure and Magnetism of Double Perovskite Sr_2-xLa_xCrReO₆[J]. Acta Phys. -Chim. Sin., 2008,24(03): 448-452
381． 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
382． JI Yong-Jun; WU Hai-Shun; ZHANG Fu-Qiang; JIA Jian-Feng.Structure and Stability of (MN)_nH_m (M=Ga, In; n=1-4; m=1, 2) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(02): 257-262
383． 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
384． 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
385． 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
386． 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
387． 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
388． 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
389． LIU Hong; CHEN Yan-Qin.Nature and Structural Property of Dihydrogen-bond Complexes of BeH₂ with Hydrogen Halides[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1974-1978
390． 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
391． 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
392． JIANG Yong; CHU Wei; JIANG Cheng-Fa; WANG Yao-Hong.A DFT Study of Pd_n(n=1-7) Clusters and Their Interactions with CH4 Molecule[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1723-1727
393． 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
394． 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
395． 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
396． 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
397． WANG Chun; DU Xin-Zhen; DING Ning; YANG Yan; LU Xiao-Quan; CHEN Hui.Location of Solubilization of 2’-ethylhexyl Salicylate in Micelles[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1337-1341
398． YANG Zhong-Zhi; CUI Bao-Qiu.Dynamic Simulations of the Hydrogen-bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1332-1336
399． PAN Guo-Xiang; NI Zhe-Ming; LI Xiao-Nian.Supra-molecular Interaction between Host Layer and Guest CO^2-₃, H₂O of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1195-1200
400． WANG Hai-Yan; ZENG Yan-Li; ZHENG Shi-Jun; MENG Ling-Peng.Dihydrogen Bond between Pyrrole and a Series of Small Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1131-1135
401． ZHENG Wen-Rui; FU Yao; LIU Lei; GUO Qing-Xiang.Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1018-1024
402． 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
403． WANG Yan-Bin; MA Wen-Jin; ZHANG Jing; WU Hai-Shun.Structure Characteristics and Stability of C_nAl (n=2-11) Clusters[J]. Acta Phys. -Chim. Sin., 2007,23(06): 873-876
404． 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
405． 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
406． 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
407． LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming.Investigation on Transition-Metal Hydrometal Complexes M_nH_nC with Planar Coordinate Carbon Centers by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2007,23(05): 743-745
408． 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
409． 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
410． 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
411． 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
412． YANG Zhao-Hui;ZHANG Mao-Feng;CAO Wei-Xiao.Self-assembly Films of Poly(4-diazosulfonate Styrene-co-4-vinylpyridine) with Polyaniline and Their Photoelectric Conversion Properties[J]. Acta Phys. -Chim. Sin., 2007,23(01): 1-5
413． LI Rui-Hua;JIANG Zhan-Peng.Effects of Anions on OH Stretching Raman Spectra of Water[J]. Acta Phys. -Chim. Sin., 2007,23(01): 103-106
414． 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
415． 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
416． LI Quan;LI De-Hua;SHENG Yong;ZHU Zheng-He.Structure and Stability of PdY^n±(n=0, 1, 2, 3) Molecular Ions[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1516-1519
417． 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
418． GUO Cai-Hong;JIA Jian-Feng;GUO Ling;WU Hai-Shun.Study on the Structure and Property of the Neutral Ga_xP_y (x+y=8) and Anionic Gallium Phosphide Clusters Using DFT[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1253-1259
419． ZHANG Qiang;ZHANG Xia;YANG Zhong-Zhi.Modeling of Cyclic Peptides by the ABEEM/MM Fluctuating Charge Force Field[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1243-1247
420． 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
421． 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
422． 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
423． 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
424． 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
425． WANG Li-Jiang;ZHANG Cong-Jie.Structure and Stability of ₂C_n⁺(n=1～9) Clusters[J]. Acta Phys. -Chim. Sin., 2006,22(06): 726-731
426． 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
427． 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
428． 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
429． 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
430． 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
431． 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
432． 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
433． MENG Xiang-jun.Theoretical Study on Structures and Properties of Dihydrated Zwitterionic Glycine Complexes[J]. Acta Phys. -Chim. Sin., 2006,22(01): 98-101
434． 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
435． 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
436． 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
437． 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
438． 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
439． 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
440． LAN Rong; LI Hao-ran; HAN Shi-jun.Correlation of 1H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Mode^l[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1295-1298
441． 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
442． 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
443． FANG Mei-juan; LUO Shu-na; WANG He-qing; LIU Wan-yun; ZHAO Yu-fen.The Effect of Phosphoryl Oxygen on the Intermolecular Action of Alanine and Lysozyme[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1042-1045
444． 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
445． 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
446． 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
447． 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
448． 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
449． WANG Li-Jiang; ZHANG Cong-Jie; WU Hai-Shun.Structure, Stability and Spectra of C_nB^δ(δ=0, ±1; n=1～6) Clusters[J]. Acta Phys. -Chim. Sin., 2005,21(03): 244-249
450． 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
451． 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
452． 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
453． 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
454． 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
455． Zhang Jing-Lai;Wang Lian-Bin;Wu Wen-Peng; Cao Ze-Xing.Electronic Absorption Spectra of Linear Cluster SC_2nS_2－(n=1～12)[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1428-1433
456． 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
457． Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1455-1458
458． 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
459． 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
460． 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
461． Zhang Li;Yang Zhan-Lan;Xiong Yao;Peng Teng-Teng;Weng Shi-Fu;Wu Jin-Guang.Influence of H^＋ on the Aggregation Properties of Sodium Deoxycholate Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2004,20(10): 1196-1199
462． 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
463． 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
464． 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
465． Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1172-1174
466． Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 966-973
467． 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
468． 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
469． Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(05): 503-506
470． Li Lai-Cai;Qian Yi-Ming;Zhu Yuan-Qiang;Tian An-Min.Theoretical Study on the Reaction Mechanism of the CH3 Radical with HNCO[J]. Acta Phys. -Chim. Sin., 2004,20(03): 228-232
471． 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
472． 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
473． 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
474． 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
475． 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
476． 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
477． 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
478． Huang Jian-Gou;Xu Man-Cai;Li Hai-Tao;Shi Zuo-Qing;He Bing-Lin.Adsorption Thermodynamics of Macroporous Cross-linked Poly (N-methyl-N-p- vinylbenzylacetamine) Resin for Phenols from Non-aqueous System[J]. Acta Phys. -Chim. Sin., 2003,19(03): 208-211
479． Li Rui-Hua;Jiang Zhan-Peng;Shi Shao-Qi;Yang Hong-Wei.Raman Spectroscopic Study of Effect of CaCl₂ and MgCl₂ on Structure of Water[J]. Acta Phys. -Chim. Sin., 2003,19(02): 154-157
480． 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
481． 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
482． Bian Feng-Ling;Liu Ming-Zhu.The Temperature Dependence of the Viscosity of Poly (N,N-diethylacrylamide) Solutions[J]. Acta Phys. -Chim. Sin., 2002,18(09): 776-780
483． 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
484． 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
485． 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
486． 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
487． 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
488． 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
489． 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
490． 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
491． 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
492． 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
493． 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
494． 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
495． 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
496． 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
497． Fu Xu-Chun, Yu Qing-Sen, Liang Wen-Quan.Calculation of Hydrogen-Bond Basicity by Artificial Neural Network Method[J]. Acta Phys. -Chim. Sin., 2000,16(09): 844-849
498． 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
499． 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
500． 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
501． Feng Hai-Yan, Liu Xiao-Di, He Shu-Mei, Wu Ke-Zhong, Zhang Jian-Ling.Studies on Solid-Solid Phase Transition of Polyols and their Binary Mixtures by Infrared Spectroscopy[J]. Acta Phys. -Chim. Sin., 1999,15(09): 850-855
502． 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
503． 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
504． 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
505． Zhou Ping, OU Yang-Zhi-Xun, Meng Qing-An.The Second Sphere Interaction in the Supramolecular Complexes Studiey by ⁵⁹Co Solid Static NMR[J]. Acta Phys. -Chim. Sin., 1999,15(06): 533-540
506． Shi Xiang-Yang, Wu Shi-Kang.A Study on the Micellar Polarity of Hydrophobic Poly(N-isopropylacrylmides)[J]. Acta Phys. -Chim. Sin., 1999,15(02): 127-132
507． Wang Yi-Xuan, Li Hong-Ping, Wang Jin-Ben, Zhang Fu-Qiang, Zhao Jian-Ping, Dai Ming.Infrared Spectroscopic Studies of Interactions of the Diols with Aprotic Solvents[J]. Acta Phys. -Chim. Sin., 1998,14(06): 514-519
508． 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
509． Zhang De-Chun, Zhang Yan-Qiu, Lu Cheng-Rong.Resonance-Assisted Intramolecular Hydrogen Bonding in Substituted Phenols[J]. Acta Phys. -Chim. Sin., 1998,14(01): 63-67
510． 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
511． Zou Shou-Zhong,Chen Yan-Xia,Tian Zhong-Qun,Zhang Yun-Hong.Studies on the Effects of Inorganic Ions and their Concentrations on Raman Spectra of Water[J]. Acta Phys. -Chim. Sin., 1996,12(02): 130-135
512． 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
513． Lin Hua-Kuan, Lu Xiang-Sheng, Gu Zong-Xin, Li Wei-Hong, Chen Rong-Ti.Calorimetric Study of Ni(II), Co(II), Zn(II)-N-(para-cubstitutd Pheny1) Iminodiacetic Acid[J]. Acta Phys. -Chim. Sin., 1994,10(03): 212-216
514． Tao Zu-Yi; Zhang Bao-Lin; Sheng Fen-Ling.Mechanism of Uptake of Amino Acid on ion Exchange Resin in Dilute Solutions[J]. Acta Phys. -Chim. Sin., 1992,8(04): 464-469
515． Wang Jin-Ben; Wang Yi-Xuan; Zhang Fu-Qiang; Zhao Jian-Ping; Dai Ming.A Study on Association of Amine With Several Solutes by Infrared Spectrometry[J]. Acta Phys. -Chim. Sin., 1992,8(04): 481-486
516． Huang Rong-Bin; Zheng Lan-Sun; Zhu Yong-Bao; Zhang Qian-Er.Generation of a New Type of Borane Anions with Laser Ablation[J]. Acta Phys. -Chim. Sin., 1992,8(04): 438-440
517． Xu Jian-He; Sun Xian-Da; Lu Wei-Qin; Gao Hong-Jin.Study of Hydrogen Bond Association of Alcohol Molecules in Alkanes by IR Quantitative Analysis[J]. Acta Phys. -Chim. Sin., 1992,8(03): 358-363
518． Xue Yi; Du You-Ru; Ye Zhao-Hui; Kong Yu-Hua.The NMR Study of the Solid and Liquid Like Phases of Dioxane Adsorbed on Charcoals[J]. Acta Phys. -Chim. Sin., 1992,8(01): 113-116
519． LIU Shan-Shan, JI Shan, CHEN Qi-Bin, PENG Chang-Jun, LIU Hong-Lai.Surface Patterning and Force-induced Reversible Structure Transformation of Supramolecular Polymer Brush PVP-Chol[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
520． WANG Yun-He, QIN Yuan, YAO Man, WANG Xu-Dong, LI Shu-Ying, WANG Dong, CHEN Ting.Molecular Dynamics Simulation of Chiral Self-assembly Structure on HOPG Surface Driven by Hydrogen Bonds for BIC and HA Systems[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
521． SUN Hai-Tao, ZHONG Cheng, SUN Zhen-Rong.Recent Advances in the Optimally “Tuned” Range-Separated Density Functional Theory[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
522． LI Kui, ZHAO Yao-Lin, DENG Jia, HE Chao-Hui, DING Shu-Jiang, SHI Wei-Qun.Adsorption of Radioiodine on Cu₂O Surfaces: a First-Principles Density Functional Study[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
523． ZHAO Cai-Bin, GE Hong-Guang, ZHANG Qiang, JIN Lin-Xia, WANG Wen-Liang, YING Shi-Wei.Theoretical Investigation on Photovoltaic Properties of BBPQ-PC₆₁BM System[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
524． LI Ji-Hong, LIN Chang-Feng, QIN Wu, XIAO Xian-Bin, WEI Li.Synergetic Effect of Mercury Adsorption on Catalytic Decomposition of CO over Perfect and Reduced Fe₂O₃[001][J]. Acta Phys. -Chim. Sin., 0,(): 0-0

Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn

^ Top