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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(07)>> 1467-1478     doi: 10.3866/PKU.WHXB201304262         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Reaction Mechanism of Toluene Methylation with Dimethyl Carbonate or Methanol Catalyzed by H-ZSM-5
LI Ling-Ling1, Janik J. Michael2,3, NIE Xiao-Wa1,4, SONG Chun-Shan1,2,3, GUO Xin-Wen1
1 State Key Laboratory of Fine Chemicals, PSU-DUT Joint Center for Energy Research, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China;
2 EMS Energy Institute, PSU-DUT Joint Center for Energy Research and Department of Energy & Mineral Engineering, Pennsylvania State University, University Park, PA 16802, USA;
3 Department of Chemical Engineering, Pennsylvania State University, University Park, PA 16802, USA;
4 Department of Chemical & Biomolecular Engineering, The Ohio State University, Columbus, OH 43210, USA
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Para-xylene is an important petrochemical that can be produced by the methylation of toluene. Here, the mechanism of toluene methylation with dimethyl carbonate (DMC) or methanol catalyzed by H-ZSM-5 was studied using the“our own N-layered integrated molecular orbital+molecular mechanics” (ONIOM) in combination with density functional theory (DFT) methods. The adsorption of reactants and desorption of products are considered, and the structures of important intermediates and transition states are described. Computational rate constants are used to estimate the kinetic activity of toluene methylation reactions. The reaction mechanism of toluene methylation with DMC and that with methanol catalyzed by H-ZSM-5 differ. Toluene methylation with DMC involves full decomposition of DMC prior to methylation to form xylene isomers. In contrast, methanol is more active than DMC as the methylation reagent in toluene methylation. The stepwise and concerted paths of toluene methylation with methanol have similar intrinsic activation energies. At 773 K, the stepwise path has a higher rate constant than the concerted one. For toluene methylation with both reagents, para-xylene formation is kinetically preferred, whereas meta-xylene is the lowest-energy product. The results of our calculations agree well with experimental observations.



Keywords: Density functional theory   ONIOM   Toluene methylation   Dimethyl carbonate   Methanol   H-ZSM-5  
Received: 2013-01-29 Accepted: 2013-04-26 Publication Date (Web): 2013-04-26
Corresponding Authors: Janik J. Michael, GUO Xin-Wen Email: mjanik@engr.psu.edu;guoxw@dlut.edu.cn

Fund: The project was supported by the Program for New Century Excellent Talent in University, China (NCET-04-0268), Plan 111 Project of the Ministry of Education of China, and High Performance Computing Department of Network and Information Center, Dalian University of Technology, China.

Cite this article: 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.    doi: 10.3866/PKU.WHXB201304262

(1) Zhu, Z. R.; Chen, Q. L.; Xie, Z. K.; Yang,W. M.; Li, C.Microporous Mesoporous Mat. 2006, 88, 16. doi: 10.1016/j.micromeso.2005.08.021
(2) Inagaki, S.; Kamino, K.; Kikuchi, E.; Matsukata, M. Appl. Catal. A: Gen. 2007, 318, 22. doi: 10.1016/j.apcata.2006.10.036
(3) Zhao, Y.; Tan,W.;Wu, H. Y.; Zhang, A. F.; Liu, M.; Li, G. M.;Wang, X. S.; Song, C. S.; Guo, X.W. Catal. Today 2011, 160,179. doi: 10.1016/j.cattod.2010.05.036
(4) Xue, B.; Li, Y. X.; Deng, L. J. Catal. Commun. 2009, 10, 1609.doi: 10.1016/j.catcom.2009.04.028
(5) Tan,W.; Zhao, Y.;Wu, H. Y.;Wang, X. S.; Guo, X.W. Acta Petrolei Sinica 2011, 27, 719. [谭伟, 赵岩, 吴宏宇, 王祥生, 郭新闻. 石油学报, 2011, 27, 719.]
(6) Liu, S. B. Acta Phys. -Chim. Sin. 2009, 25, 590. [刘述斌. 物理化学学报, 2009, 25, 590.] doi: 10.3866/PKU.WHXB20090332
(7) Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Phys. Chem. 1995, 99, 5873. doi: 10.1021/j100016a022
(8) Fu, Y. C.; Zhu, H. Y.; Shen, J. Y. Thermochim. Acta 2005, 434,88. doi: 10.1016/j.tca.2005.01.021
(9) Kim,W. B.; Kim, Y. G.; Lee, J. S. Appl. Catal. A: Gen. 2000,194, 403. doi: 10.1016/S0926-860X(99)00386-5
(10) Wang,W.; Seiler, M.; Hunger, M. J. Phys. Chem. B 2001, 105,12553. doi: 10.1021/jp0129784
(11) Ivanova, I. I.; Corma, A. J. Phys. Chem. B 1997, 101, 547.doi: 10.1021/jp961468k
(12) Corma, A.; Llopis, F.; Viruela, P.; Zicovichwilson, C. J. Am. Chem. Soc. 1994, 116, 134. doi: 10.1021/ja00080a016
(13) Corma, A.; Sastre, G.; Viruela, P. M. J. Mol. Catal. A: Chem.1995, 100, 75. doi: 10.1016/1381-1169(95)00129-8
(14) Mirth, G.; Lercher, J. A. J. Phys. Chem. 1991, 95, 3736.doi: 10.1021/j100162a055
(15) Vos, A. M.; Rozanska, X.; Schoonheydt, R. A.; van Santen, R.A.; Hutschka, F.; Hafner, J. J. Am. Chem. Soc. 2001, 123, 2799.doi: 10.1021/ja001981i
(16) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
(17) Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.;Frisch, M. J. J. Mol. Struct. -Theochem 1999, 462, 1.doi: 10.1016/S0166-1280(98)00475-8
(18) Nie, X.W.; Janik, J. M.; Guo, X.W.; Song, C. S. J. Phys. Chem. C 2012, 116, 4071. doi: 10.1021/jp209337m
(19) Maihom, T.; Boekfa, B.; Sirijaraensre, J.; Nanok, T.; Probst, M.;Limtrakul, J. J. Phys. Chem. C 2009, 113, 6654. doi: 10.1021/jp809746a
(20) Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.; Meier,W. M.J. Phys. Chem. 1981, 85, 2238. doi: 10.1021/j150615a020
(21) Kokotailo, G. T.; Lawton, S. L.; Olson, D. H.; Meier,W. M.Nature 1978, 272, 437. doi: 10.1038/272437a0
(22) Vankoningsveld, H.; Vanbekkum, H.; Jansen, J. C. Acta Crystallogr., Sect. B Struct. Sci. 1987, 43, 127. doi: 10.1107/S0108768187098173
(23) Zhang, J.; Zhou, D. H.; Ni, D. Chin. J. Catal. 2008, 29, 715.[张佳, 周丹红, 倪丹. 催化学报, 2008, 29, 715.]
(24) Li, J. H.; Zhou, D. H.; Ren, J. Acta Phys. -Chim. Sin. 2011, 27,1393. [李惊鸿, 周丹红, 任珏. 物理化学学报, 2011, 27,1393.] doi: 10.3866/PKU.WHXB20110631
(25) Zuo, S. Y.; Zhou, D. H.; Ren, J.;Wang, F. J. Chin. J. Catal.2012, 33, 1367. [左士颖, 周丹红, 任珏, 王凤娇. 催化学报, 2012, 33, 1367.]
(26) Rappe, A. K.; Upton, T. H. J. Am. Chem. Soc. 1992, 114, 7507.doi: 10.1021/ja00045a026
(27) Van Speybroeck, V.; Van der Mynsbrugge, J.; Vandichel, M.;Hemelsoet, K.; Lesthaeghe, D.; Ghysels, A.; Marin, B. G.;Waroquier, M. J. Am. Chem. Soc. 2011, 133, 888. doi: 10.1021/ja1073992
(28) Van der Mynsbrugge, J.; Visur, M.; Olsbye, U.; Beato, P.;Bjørgen, M.; Van Speybroeck, V.; Svelle, S. J. Catal. 2012, 292,201. doi: 10.1016/j.jcat.2012.05.015
(29) Vreven, T.; Morokuma, K. J. Comput. Chem. 2000, 21, 1419.
(30) Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008,10, 6615. doi: 10.1039/b810189b
(31) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision A.01; Gaussian Inc.: Pittsburgh, PA, 2003.
(32) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09,Revision A.02; Gaussian Inc.:Wallingford, CT, 2009.
(33) Dibenedetto, A.; Aresta, M.; Giannoccaro, P.; Pastore, C.; Papai,I.; Schubert, G. Eur. J. Inorg. Chem. 2006, 5, 908.
(34) Kirumakki, S. R.; Nagaraju, N.; Chary, K. V. R.; Narayanan, S.J. Catal. 2004, 221, 549. doi: 10.1016/j.jcat.2003.09.013
(35) Su, K.; Li, Z. H.; Cheng, B.W.; Liao, K.; Shen, D. X.;Wang, Y.F. J. Mol. Catal. A: Chem. 2010, 315, 60. doi: 10.1016/j.molcata.2009.08.027
(36) Aresta, M.; Dibenedetto, A.; Fracchiolla, E.; Giannoccaro, P.;Pastore, C.; Pápai, I.; Schubert, G. J. Org. Chem. 2005, 70,6177. doi: 10.1021/jo050392y
(37) Mazar, M. N.; Al-Hashimi, S.; Bhan, A.; Cococcioni, M.J. Phys. Chem. C 2012, 116, 19385. doi: 10.1021/jp306003e
(38) Lee, C. C.; Gorte, R. J.; Farneth,W. E. J. Phys. Chem. B 1997,101, 3811. doi: 10.1021/jp970711s
(39) Li, L. L.; Nie, X.W.; Song, C. S.; Guo, X.W. Acta Phys. -Chim. Sin. 2013, 29, 754. [李玲玲, 聂小娃, 宋春山, 郭新闻. 物理化学学报, 2013, 29, 754.] doi: 10.3866/PKU.WHXB201302063
(40) Zeng, Z. H., Pan, G. S. Acta Phys. -Chim. Sin. 1989, 5, 145.[曾昭槐, 潘贵生. 物理化学学报, 1989, 5, 145.] doi: 10.3866/PKU.WHXB19890204
(41) Wang,W.; Buchholz, A.; Seiler, M.; Hunger, M. J. Am. Chem. Soc. 2003, 125, 15260. doi: 10.1021/ja0304244
(42) Vos, M. A.; Nulens, L. H. K.; Proft, D. F.; Schoonheydt, A. R.;Geerlings, P. J. Phys. Chem. B 2002, 106, 2026. doi: 10.1021/jp014015a
(43) Rabiu, S.; Al-Khattaf, S. Ind. Eng. Chem. Res. 2008, 47, 39.doi: 10.1021/ie071038o
(44) Ramakrishna, M.; Subhash, B.; Musti, S. R. Ind. Eng. Chem. Res. 1991, 30, 281. doi: 10.1021/ie00050a001
(45) Odedairo, T.; Balasamy, R. J.; Al-Khattaf, S. Ind. Eng. Chem. Res. 2011, 50, 3169. doi: 10.1021/ie1018904
(46) Vinek, H.; Lercher, J. J. Mol. Catal. 1991, 64, 23. doi: 10.1016/0304-5102(91)85125-L

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56. 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
57. 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
58. LI Ling-Ling, JANIK J. Michael, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Methylation of 4-Methylbiphenyl with Methanol over H-ZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2015,31(1): 56-66
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. GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min.Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1625-1633
62. 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
63. CAO Xiao-Xiao, SU Yan, ZHAO Ji-Jun, LIU Chang-Ling, ZHOU Pan-Wang.Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n≤6, m≤14) in 51262 and 51264 Water Cavities by Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1437-1446
64. 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
65. WANG Li, MA Jun-Hong.Synthesis and Electrocatalytic Properties of Pt Nanoparticles on Nitrogen-Doped Reduced Graphene Oxide for Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1267-1273
66. 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
67. GAO Peng, LI Feng, ZHAO Ning, WANG Hui, WEI Wei, SUN Yu-Han .Preparation of Cu/Zn/Al/(Zr)/(Y) Catalysts from Hydrotalcite-Like Precursors and Their Catalytic Performance for the Hydrogenation of CO2 to Methanol[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1155-1162
68. 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
69. WANG Guan-Nan, CHEN Li-Min, GUO Yuan-Yuan, FU Ming-Li, WU Jun-Liang, HUANG Bi-Chun, YE Dai-Qi.Effect of Chromium Doping on the Catalytic Behavior of Cu/ZrO2/CNTs-NH2 for the Synthesis of Methanol from Carbon Dioxide Hydrogenation[J]. Acta Phys. -Chim. Sin., 2014,30(5): 923-931
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 Chun, KANG Jian-Xin, WANG Li-Li, CHEN Ting-Wen, LI Jie, ZHANG Dong-Feng, GUO Lin.Synthesis of Quasi-Concave Pt-Ni Nanoalloys via Overgrowth and Their Catalytic Performance towards Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2014,30(4): 708-714
74. TANG Wei, WANG Jing, YAO Peng-Jun, DU Hai-Ying, SUN Yan-Hui.Preparation, Characterization and Gas Sensing Mechanism of ZnO-Doped SnO2 Nanofibers[J]. Acta Phys. -Chim. Sin., 2014,30(4): 781-788
75. 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
76. ZHANG Shao-Long, ZHANG Lan-Lan, WANG Wu-Gang, MIN Yuan-Yuan, MATong, SONG Yu, GONG Yan-Jun, DOU Tao.Methanol to Propylene over Nanosheets of HZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2014,30(3): 535-543
77. 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
78. 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
79. 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
80. GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang.Axial Coordination Behavior of Corrole Mn and MnVO Complexes with N-Based Ligands[J]. Acta Phys. -Chim. Sin., 2014,30(2): 265-272
81. 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
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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
93. 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
94. 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
95. 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
96. ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua.Ab Initio Molecular Dynamics Simulations of Structural Properties of Be2+ in Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2180-2186
97. 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
98. 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
99. 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
100. 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
101. HAO Ai-Xiang, YU Yang, CHEN Hai-Bo, MAO Chun-Peng, WEI Shi-Xin, YIN Yu-Sheng.Effect of Surface Promoters-Modifying on Catalytic Performance of Cu/ZnO/Al2O3 Methanol Synthesis Catalyst[J]. Acta Phys. -Chim. Sin., 2013,29(09): 2047-2055
102. 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
103. 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
104. 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
105. 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
106. 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
107. 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
108. ZHOU Yang, LIU Wei-Ming, HU Xian-Chao, CHU You-Qun, MA Chun-An.Nano-WO3 Composite Materials as Electro-Catalyst for Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1487-1493
109. 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
110. 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
111. CHENG Hai-Long, XU Jing-Mei, WANG Zhe, REN Chun-Li, BAI Hong-Wei, ZHAO Cheng-Ji, ZHANG Hui-Xuan.Sulfonated Poly(aryl ether ketone) on Side Chain/Sulfonated Poly(vinyl alcohol) Composite Proton Exchange Membrane for Direct Methanol Fuel Cells[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1515-1523
112. NIE Jing, LU Zhang-Hui, YAO Jun, GUI Tian, CHEN Xiang-Shu.Structural, Electronic and Magnetic Properties of TinO2 and TinO2- (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1433-1440
113. ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei.Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1281-1288
114. 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
115. 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
116. 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
117. ZHOU He-Gen, WEN Xing-Wei, FANG Zhen-Xing, Li Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions[J]. Acta Phys. -Chim. Sin., 2013,29(05): 920-928
118. 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
119. CUI Ying, KUANG Yin-Jie, ZHANG Xiao-Hua, LIU Bo, CHEN Jin-Hua.Spontaneous Deposition of Pt Nanoparticles on Poly(diallyldimethylammonium chloride)/Carbon Nanotube Hybrids and Their Electrocatalytic Oxidation of Methanol[J]. Acta Phys. -Chim. Sin., 2013,29(05): 989-995
120. 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
121. 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
122. 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
123. 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
124. WANG Feng, YAN Shu-Jun, YONG Xiao-Jing, LUO Chun-Tao, ZHANG Qing, WEN Peng-Yu, GONG Yan-Jun, DOU Tao.Effects of Na+ in Dilution Steam and Coke Deposition on Catalytic Performance of Methanol-to-Propylene Catalysts[J]. Acta Phys. -Chim. Sin., 2013,29(02): 358-364
125. 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
126. 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
127. 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
128. ZHOU Yang, CHU You-Qun, LIU Wei-Ming, MA Chun-An.Nano-WO3 Modified Carbon Nanotube Supported Pt and Their Electrocatalytic Activity for Methanol Electro-Oxidation[J]. Acta Phys. -Chim. Sin., 2013,29(02): 287-292
129. 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
130. 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
131. CHEN Li, ZHU Rong-Jiao, YUAN Ping-Fang, CAO Li-Qian, TIAN Yi-Ling.Vapor-Liquid Equilibrium Data for Carbon Dioxide+Dimethyl Carbonate Binary System[J]. Acta Phys. -Chim. Sin., 2013,29(01): 11-16
132. 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
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. 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
135. 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
136. WANG Ding, TIAN Guo-Cai.Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2558-2566
137. 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
138. CHEN Wen-Long, LIU Hai-Chao.Relationship between the Structures of Metal Oxide Catalysts and Their Properties in Selective Oxidation of Methanol[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2315-2326
139. ZHENG Ning, ZHU Chun-Mei, SUN Bin, SHI Zu-Jin, LIU Yan, WANG Yuan.Nanocomposite Cathode Catalyst with High Methanol Tolerance and Durability[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2263-2268
140. YAO Min, HU Si, WANG Jian, DOU Tao, WU Yong-Ping.Size Effect of HZSM-5 Zeolite on Catalytic Conversion of Methanol to Propylene[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2122-2128
141. 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
142. ZHOU Xin-Wen, GAN Ya-Li, SUN Shi-Gang.Studies of Oxidation Processes of Methanol on Hollow CoPt Nanospheres and In situ Electrochemical Fourier Transform Infrared Spectroscopy[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2071-2076
143. 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
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. LI Jun-Nan, PU Min, SU Yong, HE Jing, EVANS David G..Theoretical Study on the Synthesis of Ethyl Tertiary Butyl Ether over HZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1630-1636
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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
166. NIE Su-Lian, ZHAO Yan-Chun, FAN Jie-Wen, TIAN Jian-Niao, NING Zhen, LI Xiao-Xiao.Highly Active Pd-Co3O4/MWCNTs Catalysts for Methanol Electrocatalytic Oxidation[J]. Acta Phys. -Chim. Sin., 2012,28(04): 871-876
167. MAWen-Jin, LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structure Characteristics and Stability of AlnO2± Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(04): 805-810
168. 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
169. 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
170. 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
171. 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
172. 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
173. 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
174. 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
175. WU Gui-Sheng, MAO Dong-Sen, LU Guan-Zhong, CAO Yong, FAN Kang-Nian.In situ Infrared Characterization of Methanol Adsorption on ZrO2 Modified Cu Catalysts[J]. Acta Phys. -Chim. Sin., 2012,28(02): 433-436
176. GUO Xiao-Ming, MAO Dong-Sen, LU Guan-Zhong, WANG Song.Preparation of CuO-ZnO-ZrO2 by Citric Acid Combustion Method and Its Catalytic Property for Methanol Synthesis from CO2 Hydrogenation[J]. Acta Phys. -Chim. Sin., 2012,28(01): 170-176
177. 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
178. 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
179. 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
180. 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
181. 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
182. 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
183. LI Qing-Wu, WEI Zi-Dong, CHEN Si-Guo, QI Xue-Qiang, LIU Xiao, DING Wei, MAYu.PtSnCo/C Anode Catalyst for Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2857-2862
184. ZENG Yong-Ping, ZHU Xiao-Min, YANG Zheng-Hua.Car-Parrinello Molecular Dynamics Simulations of Microstructure Properties of Liquid Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2779-2785
185. ZHANG Feng, WANG Hong-Yan, LIN Yue-Xia.Effects of Cu2+ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2799-2804
186. SUN Tao, WANG Yi-Bo.Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2553-2558
187. ZHAO Ping, XU Lian-Cai, MA Li.Spectral Research into Intramolecular Photoinduced Electron Transfer of Porphyrin-Anthraquinone Hybrids[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2541-2546
188. YU Shan-Qing, TIAN Hui-Ping, ZHU Yu-Xia, DAI Zhen-Yu, LONG Jun.Mechanism of Rare Earth Cations on the Stability and Acidity of Y Zeolites[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2528-2534
189. 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
190. RAO Gui-Shi, CHENG Mei-Qin, ZHONG Yan, DENG Xiao-Cong, YI Fei, CHEN Zhi-Ren, ZHONG Qi-Ling, FAN Feng-Ru, REN Bin, TIAN Zhong-Qun.Preparation of High Catalytic Platinum Hollow Nanospheres and Their Electrocatalytic Performance for Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2373-2378
191. LIU Yu-Ning, LIU Zi-Zhong, LI Wei-Qi, LIU Dong-Sheng, GE Xiang-Wei.Structures and Aromaticities of Complexes (1,3,5-C3P3H3)M and (1,3,5-C3P3H3)2M (M=Ti, V, Cr)[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2282-2290
192. LIU Xiao-Ting, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang.Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2303-2310
193. LI Gan, LUO Wen-Hua, CHEN Hu-Chi.Adsorption and Dissociation of CO2on the α-U(001) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2319-2325
194. SUN Jian, SUN Xiu-Xin, SUN Shi-Ling, QIU Yong-Qing, LI Chuan-Bi.Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2297-2302
195. KONG Wei-Yuan, WANG Hai-Jun, GU Fang.Depletion Potential between Two Colloid Particles Immersed in a Hard-Core Yukawa Fluid[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2400-2405
196. JIANG Teng, MA Wan-Fu, XIE Nan, ZHOU Ping.Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2291-2296
197. DANG Dai, GAO Hai-Li, PENG Liang-Jin, SU Yun-Lan, LIAO Shi-Jun, WANG Ye.Preparation of High Performance Core-Shell PdRu@Pt/CNT Electrocatalyst[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2379-2384
198. 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
199. 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
200. 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
201. 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
202. 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
203. ZHU Yuan-Qiang, GUO Jian-Chun, YE Zhong-Bin.AuClx (x=1, 3)-Catalyzed Benzannulation Mechanisms between 2-Propynyl-hypnone and Benzyne[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2043-2050
204. 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
205. WEN Sheng, GONG Chun-Li, TSAI Fang-Chang, YEH Jen-Taut.Properties of SPES/AlOOH Composite Proton Exchange Membranes[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1886-1892
206. ZHAO Jing, SUN Yue, LI Yong-Jun, LIANG Ren.Preparation of ‘Sandwich-Like’ Au/Pt Composite Multilayer Films for Methanol Electrooxidation[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1868-1874
207. 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
208. 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
209. XU Qun-Jie, LI Jin-Guang, LI Qiao-Xia.Preparation of Mesoporous Carbon at Different Temperatures as a Catalyst Support for Direct Methanol Fuel Cells[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1881-1885
210. 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
211. 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
212. 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
213. 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
214. 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
215. ZHANG Li-Zhi, YANG Hao-Lin, ZHAO Dai-Qing, JIANG Li-Qiao.Influence of Methanol Addition on the Two Stage Combustion of a Dimethyl Ether/Air Mixture[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1560-1566
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. 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
223. 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
224. 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
225. YANG Zong-Xian, XIE Luo-Gang.Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(04): 851-857
226. YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong.First-Principles Investigation on the Interaction of Aun(n=2-9) Clusters with Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(04): 808-814
227. 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
228. 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
229. 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
230. 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
231. 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
232. DING Xiao-Chun, CHEN Xiu, ZHOU Jian-Hua, WANG Tao, SUN Dun, HE Jian-Ping.Pt-Ni Catalyst Supported on CMK-5 for the Electrochemical Oxidation of Methanol[J]. Acta Phys. -Chim. Sin., 2011,27(03): 711-716
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu.Geometries, Electronic and Magnetic Properties of TbSin (n=2-13) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(01): 39-46
243. 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
244. ZHAO Yan-Chun, ZHAN Lu, TIAN Jian-Niao, NIE Su-Lian, NING Zhen.N-Doped Amorphous Carbon Supported Pd Catalysts for Methanol Electrocatalytic Oxidation[J]. Acta Phys. -Chim. Sin., 2011,27(01): 91-96
245. 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
246. 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
247. 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
248. GAO Hai-Li, LIAO Shi-Jun, ZENG Jian-Huang, LIANG Zhen-Xing, XIE Yi-Chun.Preparation and Characterization of Platinum-Decorated Ru/C Catalyst with High Performance and Superior Poison Tolerance[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3193-3198
249. 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
250. TIAN Tao, QIAN Wei-Zhong, TANG Xiao-Ping, YUN Song, WEI Fei.Deactivation of Ag/ZSM-5 Catalyst in the Aromatization of Methanol[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3305-3309
251. LIU Hai-Ying, MENG Fan-Cui, LI Ping, DING Shi-Liang.Effects of CH3OH and NH3 on the Hydrolytic Deamination Mechanismof Adenine[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3067-3072
252. 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
253. 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
254. 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
255. 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
256. GONG Chun-Li, ZHOU Yi, YAN Li-Cheng, WEN Sheng, ZHENG Gen-Wen.Properties of SPES/PWA/SiO2 Composite Proton Exchange Membranes[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2967-2974
257. FU Jing, LIN Rui, LüHong, WANG Xiao-Lei, MA Jian-Xin, QIAO Jin-Li.Preparation and Properties of Poly(vinyl alcohol)/Poly(vinyl pyrrolidone) Composites for Solid Alkaline Electrolyte Membranes[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2653-2658
258. 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
259. 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
260. 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
261. LIU Jie-Xiang, ZHANG Xiao-Guang, DUAN Zhong-Yu, LIU Xiao-Li.NOx Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2679-2685
262. 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
263. GUO Yu-Hua, PU Min, CHEN Biao-Hua.Adsorption of Linear C2-C5 Olefins on HYand H-ZSM-5 Zeolites[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2503-2509
264. 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
265. YU Xiao-Chun, LIN Ke, HU Nai-Yin, ZHOU Xiao-Guo, LIU Shi-Lin.Effects of Salts on theMicrostructure ofMethanol[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2473-2480
266. XU Qun-Jie, ZHOU Xiao-Jin, LI Qiao-Xia, LI Jin-Guang.Preparation and Electrochemical Properties of Ternary Catalyst PtRuCo/C for Direct Methanol Fuel Cell[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2135-2138
267. 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
268. MAO Dong-Sen, GUO Qiang-Sheng, MENG Tao.Effect of Magnesium Oxide Modification on the Catalytic Performance of Nanoscale HZSM-5 Zeolite for the Conversion of Methanol to Propylene[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2242-2248
269. ZHAO Yan-Chun, LAN Huang-Xian, DENG Bin-Bin, TIAN Jian-Niao, YANG Xiu-Lin, WANG Feng-Yang.Electrocatalytic Oxidation of Methanol with Poly Functionalized Multiwalled Carbon Nanotubes Supported Pt Catalysts[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2255-2260
270. 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
271. 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
272. 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
273. ZHAO Rong-Li, LIN Ke, ZHOU Xiao-Guo, LIU Shi-Lin.Solubility of Poly(N-isopropylacrylamide) in Aqueous Methanol from Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1915-1922
274. ZHANG Sheng-Hong, ZHANG Hong-Peng, LI Wei-Zhen, ZHANG Wei, HUANG Hua, LIU Hai-Chao.Effects of Zirconia Crystallite Phases on the Structures of MoOx/ZrO2 Catalysts and Their Properties in the Selective Oxidation of Methanol[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1879-1886
275. 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
276. 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
277. GONG Xiao-Xia, DU Ji-Guang, JIANG Gang.Structures and Stabilities of PbmTen (m+n≤6) Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1669-1675
278. 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
279. 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
280. 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
281. TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han.Adsorption of Urea onto a ZnO(10-10) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1373-1377
282. MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structural Characteristics and Stability of CnAl+ Small-Size Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1396-1400
283. 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
284. AN Xiao-Sha, CHEN De-Jun, ZHOU Zhi-You, WANG Qiang, FAN You-Jun, SUN Shi-Gang.Rare Earth Eu Doped PtRu/C Catalysts and Their Properties for Methanol Electrooxidation[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1207-1213
285. 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
286. 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
287. 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
288. YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng.Structures andMagnetic Properties of Fe6-xAlx Clusters[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1391-1395
289. 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
290. 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
291. 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
292. LIU Bo-Jie, LI Xue-Yi, CHEN Wei, LIU Ren-Xiao, GE Guang-Lu.Surface Ligand Exchange and Phase Transfer of Iron Oxide Magnetic Nanoparticles[J]. Acta Phys. -Chim. Sin., 2010,26(03): 784-788
293. 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
294. WU Yan-Ni, LIAO Shi-Jun.Shortened Carbon Nanotubes as Supports to Prepare High-Performance Pt/SCNT and PtRu/SCNT Catalysts for Fuel Cells[J]. Acta Phys. -Chim. Sin., 2010,26(03): 669-674
295. 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
296. MAO Dong-Sen, GUO Qiang-Sheng, MENG Tao, LU Guan-Zhong.Effect of Hydrothermal Treatment on the Acidity and Catalytic Performance of Nanosized HZSM-5 Zeolites for the Conversion of Methanol to Propene[J]. Acta Phys. -Chim. Sin., 2010,26(02): 338-344
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. 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
304. 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
305. 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
306. 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
307. 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
308. 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
309. 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
310. 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
311. 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
312. 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
313. 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
314. 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
315. 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
316. CHEN Jin-Can, CHEN Lan-Mei, LIAO Si-Yan, ZHENG Kang-Cheng.Hydrolysis Mechanismof the Antitumor Complex [HL][trans-RuIIICl4L2] (L=2-NH2-5-Me-STz)[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2543-2550
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. 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
324. 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
325. 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
326. ZHAO Yan-Chun, LAN Huang-Xian, TIAN Jian-Niao, YANG Xiu-Lin, WANG Feng-Yang.Electrocatalytic Oxidation of Methanol on Pt Nanoparticles Supported on Porous Poly(N-acetylaniline) Nanofibrils[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2050-2054
327. 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
328. 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
329. 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
330. 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
331. 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
332. 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
333. 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
334. 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
335. 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
336. 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
337. 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
338. 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
339. 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
340. 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
341. 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
342. GE Gui-Xian, TANG Guang-Hui, JING Qun, LUO You-Hua.Interaction of CO with PalladiumClusters Pdn (n=1-8)[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1195-1200
343. 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
344. 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
345. 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
346. 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
347. 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
348. 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
349. GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, XU Ying, ZHENG Jin-De.Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO2L 2-n*an (L=F-, CO2-3, NO-3; n=0-6, a=1, 2)[J]. Acta Phys. -Chim. Sin., 2009,25(04): 655-660
350. YANG Hong-Yan, GUO Pan-Pan, LI Wei-Shan.Electrodeposition Preparation and Activity of CO-Resistant Catalyst Pt-HxWO3 for Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2009,25(04): 719-723
351. WANG Jian-She, GUO Xun, SONG Cheng-Ying, WANG Liu-Cheng, ZHAO Jian-Hong, QIU Xin-Ping.Promoting Methanol Electro-Oxidation through Fabricating Pore Structure in Pt/CNTs Catalyst Layer by Dissolving Away Premixed La2O3 Particles[J]. Acta Phys. -Chim. Sin., 2009,25(04): 767-772
352. 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
353. 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
354. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
355. LUO Xiao-Yan; JIA Wen-Hong; ZHANG Cong-Jie.Structure and Electronic Properties of InnNa and InnNa+(n=2-8) Clusters[J]. Acta Phys. -Chim. Sin., 2009,25(02): 261-266
356. XU Lei; WU Shu-Jie; ZHANG Wen-Xiang; JIA Ming-Jun; LIU Gang.Vapour Phase ortho-Selective Alkylation of Phenol with Methanol over Fe-Zr Oxide Catalysts[J]. Acta Phys. -Chim. Sin., 2009,25(02): 242-246
357. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
358. 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
359. 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
360. LIU Jie-Xiang; WEI Xian; ZHANG Xiao-Guang; WANG Gui-Xiang; HAN En-Shan; WANG Jian-Guo.NOx Adsorption in [Ag]-AlMOR Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2009,25(01): 91-96
361. 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
362. ZHANG Fu-Chun; ZHANG Zhi-Yong; ZHANG Wei-Hu; YAN Jun-Feng; YUN Jiang-Ni.Electronic Structure of PbxSr1-xTiO3[J]. Acta Phys. -Chim. Sin., 2009,25(01): 61-66
363. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
364. 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
365. 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
366. 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
367. 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
368. 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
369. 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
370. 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
371. 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
372. 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
373. CHEN Xin; LI Ying; JIANG Qing.Electronic Structures and UV-Vis Spectra of Several (C^N)PtIIQ Type Complexes[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1797-1802
374. 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
375. 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
376. 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
377. CHANG Xiao-Tu, WANG Jian-Ming, SHAO Hai-Bo, WANG Jun-Bo, ZENG Xiao-Xu, ZHANG Jian-Qing, CAO Chu-Nan.Corrosion and Anodic Behaviors of Pure Aluminumin a Novel Alkaline Electrolyte[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1620-1624
378. 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
379. MA Wen-Jin; ZHANG Xian-Ming; XU Xiao-Hong; WANG Yan-Bin; WU Hai-Shun.Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1477-1480
380. 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
381. 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
382. SUN Hui-Qing; DING Shao-Feng; WANG Yu-Tian; DENG Bei; FAN Guang-Han.Structural, Energetical and Electronic Properties of CdO and CdxZn1-xO Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1233-1238
383. 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
384. ZHENG Gen-Wen; GONG Chun-Li; WEN Sheng; XIE Xiao-Lin.Preparation and Performances of Sulfonated Poly(ether imide) and Poly (ether sulfone) Blends for Proton Exchange Membrane[J]. Acta Phys. -Chim. Sin., 2008,24(05): 855-860
385. 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
386. 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
387. 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
388. 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
389. MIAO Yue; YUAN Hong-Kuan; CHEN Hong.Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6[J]. Acta Phys. -Chim. Sin., 2008,24(03): 448-452
390. 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
391. JI Yong-Jun; WU Hai-Shun; ZHANG Fu-Qiang; JIA Jian-Feng.Structure and Stability of (MN)nHm (M=Ga, In; n=1-4; m=1, 2) Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(02): 257-262
392. 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
393. LIANG Ying; LIAO Dai-Wei.Effects of pH on the PtRu/C Catalyst Prepared by Microwave-assisted Ethylene Glycol Process[J]. Acta Phys. -Chim. Sin., 2008,24(02): 317-322
394. 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
395. 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
396. 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
397. 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
398. 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
399. 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
400. JIANG Yong; CHU Wei; JIANG Cheng-Fa; WANG Yao-Hong.A DFT Study of Pdn(n=1-7) Clusters and Their Interactions with CH4 Molecule[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1723-1727
401. 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
402. 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
403. 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
404. 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
405. PAN Guo-Xiang; NI Zhe-Ming; LI Xiao-Nian.Supra-molecular Interaction between Host Layer and Guest CO2-3, H2O of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1195-1200
406. DENG Hui-Ning; WANG Yu-Xin.Preparation and Properties of Proton Conducting Composite Membranes from Sulfonated Poly(phthalazinone ether keton) and Phosphotungstic Acid[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1235-1240
407. 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
408. ZHENG Hai-Tao; LI Yong-Liang; LIANG Jian-Ying; SHEN Pei-Kang.Methanol Oxidation on Pd-based Electrocatalysts[J]. Acta Phys. -Chim. Sin., 2007,23(07): 993-996
409. XU Hui-Yuan; CHU Wei; CI Zhi-Min.Effect of Glow Discharge Plasma on Copper-based Catalysts for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1042-1046
410. YAN Zong-Cheng; CHEN Li; WANG Hong-Lin.Glow Discharge Plasma Electrolysis of Methanol Solutions[J]. Acta Phys. -Chim. Sin., 2007,23(06): 835-840
411. WANG Yan-Bin; MA Wen-Jin; ZHANG Jing; WU Hai-Shun.Structure Characteristics and Stability of CnAl (n=2-11) Clusters[J]. Acta Phys. -Chim. Sin., 2007,23(06): 873-876
412. 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
413. 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
414. 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
415. LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming.Investigation on Transition-Metal Hydrometal Complexes MnHnC with Planar Coordinate Carbon Centers by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2007,23(05): 743-745
416. LI Lan-Lan; WEI Zi-Dong; YAN Can; LUO Yi-Hui; YIN Guang-Zhi; SUN Cai-Xin.Methanol Oxidation on a Pt ElectrodeModified by Underpotential Deposition of Ru[J]. Acta Phys. -Chim. Sin., 2007,23(05): 723-727
417. ZHAO Wen-Xia; HU Man-Cheng; LI Shu-Ni; JIANG Yu-Cheng; ZHANG Xiao-Lei; HU Lei; CHEN Huai-Jun.The Solubility of Ternary SystemRbBr/CsBr-CH3OH/C2H5OH-H2O at Different Temperatures[J]. Acta Phys. -Chim. Sin., 2007,23(05): 695-700
418. WU Wei; CAO Jie-Ming; CHEN Yu; LU Tian-Hong.Preparation of High-alloying Pt-Ru/CMK-3 Catalysts in THF-H2O-EtOH Ternary Solution System[J]. Acta Phys. -Chim. Sin., 2007,23(04): 559-564
419. 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
420. 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
421. ZHANG Shu-Dong;ZHU Xiang-Jun;WANG Yan;KONG Xiang-He.Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations[J]. Acta Phys. -Chim. Sin., 2007,23(03): 379-383
422. ZHANG Cheng-Gen;LI Wen-Zuo;HUANG Ming-Bao.Reaction of Methyl Alcohol with Thionyl Chloride in Solution[J]. Acta Phys. -Chim. Sin., 2007,23(03): 399-403
423. 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
424. DENG Hui-Ning;WANG Yu-Xin .Sulfonated Poly(phthalazinones) Membranes For Direct Methanol Fuel Cell[J]. Acta Phys. -Chim. Sin., 2007,23(02): 187-191
425. 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
426. HUANG Mian-Yan;CHEN Hua-Yan;GUO Jian-Zhao;WANG Zhi-Tao;XU Li;WANG Yu-Xin.Methanol Resistant Poly(Ether Sulfone)/Sulfonated Poly(Ether Ether Ketone) Blend Proton Exchange Membrane for DMFC[J]. Acta Phys. -Chim. Sin., 2007,23(01): 44-49
427. SHEN Pei-Kang;WANG Sheng-Long;HU Zhi-Yi;LI Yong-Liang;ZENG Rong;HUANG Yue-Qiang.Hydrogen Production by Alcohol Electrolysis[J]. Acta Phys. -Chim. Sin., 2007,23(01): 107-110
428. 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
429. 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
430. LI Quan;LI De-Hua;SHENG Yong;ZHU Zheng-He.Structure and Stability of PdYn±(n=0, 1, 2, 3) Molecular Ions[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1516-1519
431. 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
432. GUO Cai-Hong;JIA Jian-Feng;GUO Ling;WU Hai-Shun.Study on the Structure and Property of the Neutral GaxPy (x+y=8) and Anionic Gallium Phosphide Clusters Using DFT[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1253-1259
433. 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
434. 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
435. 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
436. 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
437. 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
438. 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
439. WANG Li-Jiang;ZHANG Cong-Jie.Structure and Stability of 2Cn+(n=1~9) Clusters[J]. Acta Phys. -Chim. Sin., 2006,22(06): 726-731
440. 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
441. ZHANG Xue-Hong;TANG Xing-Hua;CHENG Xin-Sun.Synthesis and Application of Ce-doped Mesoporous TiO2[J]. Acta Phys. -Chim. Sin., 2006,22(05): 532-537
442. 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
443. 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
444. CHEN Ling; WANG Xin-dong; GUO Min.The Effect of NdOx as Co-catalyst for the Electro-oxidation of Methanol on PtRu/C[J]. Acta Phys. -Chim. Sin., 2006,22(02): 141-145
445. 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
446. 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
447. 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
448. CHEN Yu; TANG Ya-wen; Kong Ling-yong; LIU Chang-peng; XING Wei; LU Tianhong.Effect of Surface Modification Extent of Carbon Nanotubes on Electrocatalytic Performance of Carbon Nanotubes Supported Pt catalyst[J]. Acta Phys. -Chim. Sin., 2006,22(01): 119-123
449. 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
450. 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
451. 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
452. 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
453. 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
454. 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
455. 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
456. WANG Zhen-bo; YIN Ge-ping; SHI Peng-fei.The Influence of Three Groups of Pt-Ru/C Catalyst’s Precursors on Its Performance for Direct Methanol Fuel Cell[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1156-1160
457. 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
458. 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
459. 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
460. 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
461. 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
462. ZHANG Wen-yu; DONG Qing-nian; ZHAO Ning; WEI Wei; SUN Yu-han.The Reaction Mechanism for the Synthesis of 1-methoxy-2-propanol on MgO Catalyst[J]. Acta Phys. -Chim. Sin., 2005,21(06): 653-657
463. 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
464. 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
465. CHEN Yu; TANG Ya-Wen; LIU Chang-Peng; XING Wei; LU Tian-Hong.Research Progress on Proton Exchange Membranes for Direct Methanol Fuel Cell[J]. Acta Phys. -Chim. Sin., 2005,21(04): 458-462
466. JIA Yu-Xiang; GUO Xiang-Yun.Monte Carlo Simulation of Adsorption Process of CO and H2 in Supercritical Fluids[J]. Acta Phys. -Chim. Sin., 2005,21(03): 306-309
467. WANG Li-Jiang; ZHANG Cong-Jie; WU Hai-Shun.Structure, Stability and Spectra of CnBδ(δ=0, ±1; n=1~6) Clusters[J]. Acta Phys. -Chim. Sin., 2005,21(03): 244-249
468. 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
469. 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
470. 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
471. 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
472. 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
473. Zhang Jing-Lai;Wang Lian-Bin;Wu Wen-Peng; Cao Ze-Xing.Electronic Absorption Spectra of Linear Cluster SC2nS2-(n=1~12)[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1428-1433
474. 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
475. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1455-1458
476. Deng Hui-Ning;Li Lei;Xu Li;Wang Yu-Xin.Comparison on Properties of Membranes for Direct Methanol Fuel Cell[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1372-1375
477. 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
478. 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
479. 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
480. 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
481. 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
482. 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
483. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1172-1174
484. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 966-973
485. 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
486. Hu Ji-Ming;Zhang Jian-Qing;Zhang Jin-Tao;Cao Chu-Nan.Electrochemical Activities of IrO2 Electrodes in Small Organic Molecules Containing Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2004,20(07): 740-744
487. 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
488. Yun Hong;Chen Jian-Hua;Zhang Hui;Lin Jing-Dong;Chen Hong-Bo;Lin Chang-Jian.The Effects of ZrO2 on Cu-ZnO-ZrO2 Catalysts for Hydrogen Generation by Steam Reforming of Methanol[J]. Acta Phys. -Chim. Sin., 2004,20(05): 550-553
489. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(05): 503-506
490. Yun Hong;Zhang Hui;Chen Jian-Hua;Chen Hong-Bo;Lin Chang-Jian.The Intermediate State and Mechanism of the Steam Reforming of Methanol over CuO-ZnO-ZrO2 Catalysts[J]. Acta Phys. -Chim. Sin., 2004,20(05): 524-528
491. Peng Cheng;Cheng Xuan;Zhang Ying;Chen Ling;Fan Qing-Bai.Comparison of Methanol Electrooxidation on Carbon Supported Pt and PtRu Catalysts[J]. Acta Phys. -Chim. Sin., 2004,20(04): 436-439
492. Zhou Hai-Hui;Jiao Shu-Qiang;Chen Jin-Hua;Wei Wan-Zhi;Kuang Ya-Fei.Electrocatalytic Oxidation of Methanol on Nano-fibular Polyaniline Electrode Modified with Pt Microparticles[J]. Acta Phys. -Chim. Sin., 2004,20(01): 9-14
493. 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
494. 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
495. 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
496. 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
497. 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
498. Chen Wei;Sun Shi-Gang;Si Di;Chen Sheng-Pei.Electrocatalytic Properties of Agglomerates of Pt Nanoparticles in Methanol Oxidation[J]. Acta Phys. -Chim. Sin., 2003,19(05): 441-444
499. 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
500. Li Xu-Guang;Han Fei;Xing Wei;Tang Ya-Wen;Lu Tian-Hong.Influence of Methanol on the Kinetics of Oxygen Reduction on Pt/C and CoPcTc/C[J]. Acta Phys. -Chim. Sin., 2003,19(04): 380-384
501. 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
502. Zhang Xin-Rong;Shi Peng-Fei.Catalytic Production of Hydrogen from Steam Reforming of Methanol on CeO2 Promoted Cu/Al2O3 Catalysts[J]. Acta Phys. -Chim. Sin., 2003,19(01): 85-89
503. Wang Jin;Chen Hong-Bo;Yun Hong;Lin Jing-Dong;Yi Jun;Zhang Hong-Bin;Liao Dai-Wei.Study on Rh-ZnO/MWNTs Catalyst for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 2003,19(01): 65-69
504. 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
505. Chen Song-Zhe;Zhong Shun-He.The Photo Stimulated Surface Reaction of Synthesis of Methanol from Carbon Dioxide and Water on Cu/TiO2-NiO[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1099-1103
506. Wei Zi-Dong;Miki Atsushi;Ohmori Tadayoshi;Osawa Masatoshi.Methanol Electroxidation on Upd - Sn Modified Platinum Electrodes[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1120-1124
507. 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
508. 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
509. 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
510. Guo Xia;Xu Hui;Guo Rong.The Fluorescence Quenching of Anthracene by Phenothiazine in Sodium Dodecyl Sulfate / Benzyl Alcohol / Water Microemulsion[J]. Acta Phys. -Chim. Sin., 2002,18(06): 500-503
511. 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
512. 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
513. 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
514. 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
515. Yang Cheng;Dong Qing-Nian;Zhang Jing;Ren Jie;Sun Yu-Han;Xie Ya-Ning;Hu Tian-Dou.The Structural Effect of CeO2 and La2O3 Modified Pd/γ-Al2O3 Catalysts[J]. Acta Phys. -Chim. Sin., 2002,18(02): 170-174
516. 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
517. 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
518. Xi Jing-Yu;Wang Zhi-Fei;Wang Wei-Ping;Lü Gong-Xuan.In-situ XPS Study for Reaction Mechanism of Methanol Decomposition over Cu-Ni/Zn Catalyst[J]. Acta Phys. -Chim. Sin., 2002,18(01): 82-86
519. Wang Jue;Zhao Bi-Ying;Xie You-Chang.Correlations between the Dispersion State of MgO and Catalytic Behavior of[J]. Acta Phys. -Chim. Sin., 2001,17(11): 966-971
520. Xi Jing-Yu;Lv Gong-Xuan;Wang Zhi-Fei.Partial Oxidation of Methanol to Hydrogen over Cu/Zn and Cu/Zn/Ni Catalysts[J]. Acta Phys. -Chim. Sin., 2001,17(07): 655-658
521. 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
522. 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
523. Li Han-Sheng;Zhong Shun-He;Wang Jian-Wei;Xiao Xiu-Fen.Effect of K2O on Properties of Cu-Ni/V2O5-SiO2 Catalyst for the Synthesis of Dimethyl Carbonate[J]. Acta Phys. -Chim. Sin., 2001,17(06): 552-554
524. 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
525. 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
526. 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
527. 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
528. Zhong Shun-He, Gao Feng, Ye Xiu-Qiang, Xiao Xiu-Fen.Study on Laser Stimulated Surface Reaction of Methanol Oxidative Coupling[J]. Acta Phys. -Chim. Sin., 2000,16(07): 601-607
529. 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
530. Zhong Shun-He, Li Han-Sehng, Wang Jian-Wei, Xiao Xiu-Fen.Cu-Ni/V2O5-SiO2 Catalyst for the Direct Synthesis of Dimethyl Carbonate from Carbon Dioxide and Methanol[J]. Acta Phys. -Chim. Sin., 2000,16(03): 226-231
531. 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
532. Zhang Xiao-Gang, Li Yong-Wang, Zhong Bing, Peng Shao-Yi.Molecular Simulation in Hydrogen,Carbon Monoxide,Methanol and Hexane System[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1036-1040
533. 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
534. 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
535. Deng Guo-Yang, Jes Henningsen.Quantitative Measurement of Adsorption of CH3OH on Commonly Used Mterials by Photoacoustic Method[J]. Acta Phys. -Chim. Sin., 1999,15(08): 764-768
536. Zhang Rong, Sun Yu-Han, Peng Shao-Yi.Effect of Surface Properties on the Catalytic Performance of Cu/SiO2 Catalysts[J]. Acta Phys. -Chim. Sin., 1999,15(07): 652-656
537. Wu Gui-Sheng, Ren Jie, Sun Yu-Han.The Effect of Calcination Temperature on The Performance of Cu/ZrO2 and Cu-La2O3/ZrO2[J]. Acta Phys. -Chim. Sin., 1999,15(06): 564-567
538. 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
539. Chen Hong-Bo, Yu La-Jia, Liao Dai-Wei, Lin Guo-Dong, Zhang Hong-Bin, Cai Qi-Rui.The Effect of Cr2O3 over Copper-based Catalysts for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 1998,14(06): 534-539
540. 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
541. Wang Gui-Chang, Sun Yu-Han, Zhong Bing.Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 1998,14(04): 337-342
542. Zhong Chong-Min, Wang-De-Zheng, Takashi Ushikubo, Keisuke Wada.The Adsorption of Methanol,Water and Ethylene on a Niobium Oxide Thin Film[J]. Acta Phys. -Chim. Sin., 1998,14(03): 219-225
543. Li Ji-Tao, Zhang Wei-De, Qu Ze-Tang.Effect of CO on Methanol Synthesis from CO2 Hydrogenation[J]. Acta Phys. -Chim. Sin., 1998,14(03): 275-277
544. Zhang Xiao-Gang,Guo Xiang-Yun,Zhong Bing,Peng Shao-Yi.Monte Carlo Study of Methanol Clusters in Supercritical Cyclohexane System[J]. Acta Phys. -Chim. Sin., 1997,13(10): 898-903
545. Li Ji-Tao,Gao Li-Zhen,Zhang Wei-De.CO Adsorption and Hydrogenation on Crystalline YBa2Cu3Ox Thin Films[J]. Acta Phys. -Chim. Sin., 1997,13(08): 700-705
546. Yang Hui,Li Chang-Zhi,Lu Tian-Hong,Xue Kuan-Hong,Sun Shi-Gang,Lu Guo-Qiang,Chen.Electrocatalytic Oxidation of Methanol on Polythionine Film Modified with Pt Microparticles[J]. Acta Phys. -Chim. Sin., 1997,13(06): 542-547
547. Zhang Suo-Jiang,Han Shi-Jun,Jin Yin-Dong.Molar Conductances of NaCl and KCl in Aqueous Methanol Mixtures at 298.15K[J]. Acta Phys. -Chim. Sin., 1996,12(01): 75-80
548. 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
549. Li Qing-Shui, Lin Yu-Qin, Liao Yuan-Yan.Studies on Catalytic Dehydrogenation of Methanol to Formaldehyde[J]. Acta Phys. -Chim. Sin., 1995,11(05): 442-446
550. Zhang Ya-Ming, Wang Yan-Ru, Shi Jun.Enthalpies of Dilution of Calcium Chloride in Aqueous Solution of Alcohols[J]. Acta Phys. -Chim. Sin., 1994,10(06): 555-559
551. Wang Yi-Xuan; Zhao Jian-Ping; Dai Ming.Vapor-Liquid Equilibrium for Some Polar Aprotic Solvents with Methanol or 1,2-Dichloroethane[J]. Acta Phys. -Chim. Sin., 1992,8(05): 636-641
552. Zhou Zhi-Hua; Hu Wei-Dong; Lu Wen-Qing; Zhou Yi-Ming; Xue Kuan-Hong.Effect of Supporting Electrolyte on the Electrochemical Oxidation Pathways of Anhydrous Methanol at Gold Electrode[J]. Acta Phys. -Chim. Sin., 1992,8(05): 707-711
553. Su Wen-Duan; Zhou Shao-Min; Zhou Xiao-Lin.Statistical Mechanical Treatment of Adsorbed Monolayer at Electrode/Solution Interface III. The Structure of Inner Layer Formed at the Interface of Hg/(H2O+CH3OH) Solution[J]. Acta Phys. -Chim. Sin., 1991,7(04): 443-448
554. 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
555. 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
556. 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
557. 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
558. CHENG Xiao-Meng, LI Yu, CHEN Zong, LI Hong-Ping, ZHENG Xiao-Fang.A Comparative Study on the NMR Relaxation of Methanol in Sub- and Super-critical Mixtures of CO2 and Methanol[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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