Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(04)>> 754-762     doi: 10.3866/PKU.WHXB201302063         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Isomerization Mechanismof Xylene Catalyzed by H-ZSM-5 Molecular Sieve
LI Ling-Ling1, NIE Xiao-Wa1,2, SONG Chun-Shan1,3, 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, China;
2 Department of Chemical & Biomolecular Engineering, The Ohio State University, Columbus, OH 43210, USA;
3 EMS Energy Institute, PSU-DUT Joint Center for Energy Research and Department of Energy & Mineral Engineering, Pennsylvania State University, University Park, PA 16802, USA
Full text: PDF (1209KB) Export: BibTeX | EndNote (RIS)

The isomerization mechanism of xylene over H-ZSM-5 molecular sieve has been examined using the density functional theory (DFT) and our own-N-layered integrated molecular orbital+molecular mechanics (ONIOM) methods. The structures of intermediate species and transition states are described. The adsorption of reactant and desorption of product significantly affect the tendency of xylene to isomerize. Calculated activation energies suggest that isomerization occurs during the formation of meta-xylene within the extended pore structure of H-ZSM-5 molecular sieve. However, the produced meta-xylene is retained within the pore because of a high desorption energy, and further isomerization to form para-xylene is kinetically favorable. The acid sites within the pores of the molecular sieve allow selective formation of para-xylene. On the external surface of H-ZSM-5 molecular sieve, which lacks the steric constraints of the extended pore structure, xylene isomerizes to form meta-xylene, which can readily desorb from the active site. Such non-selective isomerization decreases the selectivity for para-xylene. Thus, external surface modification of H-ZSM-5 molecular sieve should suppress the non-selective isomerization of xylene, thereby increasing the selectivity for para-xylene by restricting isomerization to inside the pores of the molecular sieve. Calculated relative reaction rate constants for xylene isomerization also indicate that xylene isomerization occurring on the external surface of H-ZSM-5 with meta-xylene as the product has the highest reaction rate. The selectivity for para-xylene is decreased as the reaction temperature is increased.



Keywords: Isomerization mechanism   Xylene   Density functional theory   ONIOM   H-ZSM-5  
Received: 2012-12-04 Accepted: 2013-02-05 Publication Date (Web): 2013-02-06
Corresponding Authors: Email: guoxw@dlut.edu.cn

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

Cite this article: 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.    doi: 10.3866/PKU.WHXB201302063

(1) Zou,W.; Yang, D. Q.; Zhu, Z. R.; Kong, D. J.; Chen, Q. L.;Gao, Z. Chin. J. Catal. 2005, 26, 470. [邹薇, 杨德琴, 朱志荣, 孔德金, 陈庆龄, 高滋. 催化学报, 2005, 26, 470.]
(2) Wang, J.; Zhao, B. Y.; Xie, Y. C. Acta Phys. -Chim. Sin. 2001,17, 966. [王珏, 赵璧英, 谢有畅. 物理化学学报, 2001, 17,966.] doi: 10.3866/PKU.WHXB20011102
(3) Zhao, Y.;Wu, H. Y.; Tan,W.; Zhang, M. M.; Liu, M.; Song, C.S.;Wang, X. S.; Guo, X.W. Catal. Today 2010, 156,69. doi: 10.1016/j.cattod.2009.12.012
(4) Taylor,W. J.;Wangman, D. D.;Williams, M. G.; Pitzer, K. S.;Rossini, F. D. J. Res. Natl. Bur. Std. 1946, 37, 95. doi: 10.6028/jres.037.035
(5) Rabiu, S.; Al-Khattaf, S. Ind. Eng. Chem. Res. 2008, 47, 39. doi: 10.1021/ie071038o
(6) Kang, C. L.; Long, J.; Zhou, Z. H.;Wu,W.; Gu, H. H. ActaPetrolei Sinica 2012, 28, 533. [康承琳, 龙军, 周震寰,吴巍, 顾昊辉. 石油学报, 2012, 28, 533.]
(7) Rozanska, X.; van Santen, A. R.; Hutschk, F.; Hafner, J. J. Am.Chem. Soc. 2001, 123, 7655. doi: 10.1021/ja0103795
(8) Guisnet, M.; Gnep, N. S.; Morin, S. Microporous MesoporousMat. 2000, 35-36, 47.
(9) Cortes, A.; Corma, A. J. Catal. 1978, 51, 338. doi: 10.1016/0021-9517(78)90271-3
(10) Zheng, S. R.; Jentys, A.; Lercher, J. A. J. Catal. 2006, 241, 304.doi: 10.1016/j.jcat.2006.04.026
(11) 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.]
(12) Nie, X.W.; Liu, X.; Song, C. S.; Guo, X.W. Chin. J. Catal.2009, 30, 453. [聂小娃, 刘新, 宋春山, 郭新闻. 催化学报,2009, 30, 453.]
(13) 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
(14) Li, Y. F.; Zhu, J. Q.; Liu, H.; He, P.;Wang, P.; Tian, H. P. ActaPhys. -Chim. Sin. 2011, 27, 1081. [李延锋, 朱吉钦, 刘辉,贺鹏, 王鹏, 田辉平. 物理化学学报, 2011, 27, 1081.] doi: 10.3866/PKU.WHXB20110516
(15) Maihom, T.; Boekfa, B.; Sirijaraensre, J.; Nanok, T.; Probst, M.;Limtrakul, J. J. Phys. Chem. C 2009, 113, 6654. doi: 10.1021/jp809746a
(16) Namuangruk, S.; Meeprasert, J.; Khmthong, P.; Faungnawakij,K. J. Phys. Chem. C 2011, 115, 11649. doi: 10.1021/jp202408q
(17) Nie, X.W.; Janik, M. J.; Guo, X.W.; Liu, X.; Song, C. S.J. Phys. Chem. C 2012, 116, 4071. doi: 10.1021/jp209337m
(18) Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.; Meier,W. M.J. Phys. Chem. 1981, 85, 2238. doi: 10.1021/j150615a020
(19) Kokotailo, G. T.; Lawton, S. L.; Olson, D. H.; Meier,W. M.Nature 1978, 272, 437. doi: 10.1038/272437a0
(20) Fripiat, J. G.; Berger-André, F.; André, J. M.; Derouane, E. G.Zeolites 1983, 3, 306. doi: 10.1016/0144-2449(83)90174-4
(21) Derouane, E. G.; Fripiat, J. G. Zeolites 1985, 5, 165. doi: 10.1016/0144-2449(85)90025-9
(22) Jungsuttiwong, S.; Lomratsiri, J.; Limtrakul, J. Int. J. Quant.Chem. 2011, 111, 2275. doi: 10.1002/qua.v111.10
(23) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
(24) Matsubara, T.; Sieber, S.; Morokuma, K. Int. J. Quant. Chem.1996, 60, 1101.
(25) 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
(26) Rappe, A. K.; Upton, T. H. J. Am. Chem. Soc. 1992, 114, 7507.doi: 10.1021/ja00045a026
(27) 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
(28) Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008,10, 6615. doi: 10.1039/b810189b
(29) Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, 13,6670. doi: 10.1039/c0cp02984j
(30) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision A.01; Gaussian Inc.: Pittsburgh, PA, 2003.
(31) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09,Revision A.02; Gaussian Inc.:Wallingford, CT, 2009.
(32) Zhang, X. D.; Li, Y. G.; Zeng, Z. H. Chin. J. Chem. Phys. 1991,4, 395. [张晓东, 李玉光, 曾昭槐, 化学物理学报, 1991, 4,395.]
(33) Li, Y. G.; Chang, X. D.; Zeng, Z. H. Ind. Eng. Chem. Res. 1992,31, 187. doi: 10.1021/ie00001a027
(34) 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

1. WU Yang, YUE Li-Li, LIU Qiao-Zhen, WANG Xia.A Theoretical Study of the Thermodynamic Properties of Imidazolium Acetate Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1960-1966
2. WENG Xiao-Long, WANG Yan, JIA Chun-Yang, WAN Zhong-Quan, CHEN Xi-Ming, YAO Xiao-Jun.Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1990-1998
3. ZHAO Yan, AO Yin-Yong, CHEN Jian, SONG Hong-Tao, HUANG Wei, PENG Jing.Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li+-Crown Ether Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1681-1690
4. GU Yong-Bing, CAI Qiu-Xia, CHEN Xian-Lang, ZHUANG Zhen-Zhan, ZHOU Hu, ZHUANG Gui-Lin, ZHONG Xing, MEI Dong-Hai, WANG Jian-Guo.Theoretical Insights into Role of Interface for CO Oxidation on Inverse Al2O3/Au(111) Catalysts[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1674-1680
5. WANG Juan, LI Shi-Kun, ZHAO Zhen-Chao, ZHOU Dan-Hong, LU An-Hui, ZHANG Wei-Ping.Density Functional Theory Study of CO2 Adsorption in Amine-Functionalized Carbonaceous Materials[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1666-1673
6. MA Hong-Xing, GE Ting-Jie, CAI Qian-Qian, XU Ying-Hua, MA Chun-An.Catalytic Effect of Silver Cathodes on 3,4,5,6-Tetrachloropicolinic Acid Dechlorination in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1715-1721
7. JIA Xiao-Fang, ZHANG Cong-Jie.A Theoretical Investigation of the Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1434-1438
8. XIE Fang, ZHANG Xing-Tang, FAN Zhi-Qiang, ZHANG Xiao-Jiao, YU Ji-Hai, XU Hua, CHU Yu-Fang.Effect of Rotation on the Electronic Transport Properties of a Molecular Device[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1453-1459
9. YIN Hai-Feng.Plasmon Excitations in Silicene Quantum Dot Dimers[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1446-1452
10. ZHAO Jun-Feng, SUN Xiao-Li, HUANG Xu-Ri, LI Ji-Lai.A Theoretical Study on the Reactivity and Charge Effect of PtRu Clusters toward Methanol Activation[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1175-1182
11. ZUO Hui-Wen, LU Chun-Hai, REN Yu-Rong, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai.Pt4 Clusters Supported on Monolayer Graphitic Carbon Nitride Sheets for Oxygen Adsorption: A First-Principles Study[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1183-1190
12. LIU Jian-Hong, Lü Cun-Qin, JIN Chun, WANG Gui-Chang.First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces[J]. Acta Phys. -Chim. Sin., 2016,32(4): 950-960
13. ZOU Jing, FAN Zhi-Lin, JIANG Li-Sha, ZHOU Dan-Hong.Theoretical Study of the Solvent Adsorption on Ti-Peroxo Active Center in Ti-MWW Zeolite[J]. Acta Phys. -Chim. Sin., 2016,32(4): 935-942
14. LIU Xue-Sen, LEI Dan, GAN Li-Hua.Structures and Properties of Endohedral Metallofullerene Sc2S@C86[J]. Acta Phys. -Chim. Sin., 2016,32(4): 929-934
15. SONG Xiu-Neng, WANG Guang-Wei, CHANG Yan, MA Yong, WANG Chuan-Kui.Theoretical Study on X-Ray Spectroscopy of 1,1,2,3,4,5-Hexaphenylsilole[J]. Acta Phys. -Chim. Sin., 2016,32(4): 943-949
16. HU Ai-Bin, PAN Zhi-Quan, CHENG Qing-Rong, ZHOU Hong.Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2,6-Bis(2-benzimidazolyl)pyridine[J]. Acta Phys. -Chim. Sin., 2016,32(3): 665-670
17. GAO Sha, LAN Wen-Bo, LIN Ying-Wu, LIAO Li-Fu, NIE Chang-Ming.Molecular Recognition of α,β-Unsaturated Carbonyl Compounds and Chiral Guests by Uranyl-Salophen Receptors[J]. Acta Phys. -Chim. Sin., 2016,32(3): 683-690
18. LI Shao-Ren, LU Xiao-Qing, ZHU Hou-Yu, GUO Wen-Yue.Mechanism of C―N Bond Cleavage in Aniline on MoP(001) Surface[J]. Acta Phys. -Chim. Sin., 2016,32(2): 465-473
19. LIU Zhi-Hong, FAN Cheng-Cheng, ZHANG Tian-Tian, JI Xian-Jing, CHEN Sheng-Hui, SUN Shuang-Qing, HU Song-Qing.Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations[J]. Acta Phys. -Chim. Sin., 2016,32(2): 445-452
20. ZHENG Dong, YUAN Xiang-Ai, MA Jing.Rationalization of pH-Dependent Absorption Spectrum of o-Methyl Red in Aqueous Solutions: TD-DFT Calculation and Experiment Study[J]. Acta Phys. -Chim. Sin., 2016,32(1): 290-300
21. WANG Jun, LI Li, WEI Zi-Dong.Density Functional Theory Study of Oxygen Reduction Reaction on Different Types of N-Doped Graphene[J]. Acta Phys. -Chim. Sin., 2016,32(1): 321-328
22. YE Chuan-Xiang, MA Hui-Li, LIANG Wan-Zhen.Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation[J]. Acta Phys. -Chim. Sin., 2016,32(1): 301-312
23. LIU Shu-Bin.Information-Theoretic Approach in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 2016,32(1): 98-118
24. AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng.Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 3-13
25. CHEN Rong, ZHOU Wo-Hua, WU Zi-Wen, XU Xuan, XU Zhi-Guang.Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni3(L)4(NCS)2] (L = dpa-, mpta-, mdpa-, mppa-)[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1683-1689
26. CUI Ying-Na, YIN Jing-Mei, JIA Ying-Ping, LI Shen-Min.Experimental and Density Functional Theoretical Studies on the Spectra of N,N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1647-1654
27. LI Wei, ZHANG Jing, QI Chuan-Song.Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1690-1698
28. ZENG Xiao-Lan, WANG Yan.Mechanism and Regioselectivity of Addition Reactions of CH3OH to Germasilenes[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1699-1707
29. BAI Mei-Lin, WANG Ming-Lang, HOU Shi-Min.Theoretical Investigation of the Transition Voltages of Cu-Vacuum-Cu Tunneling Junctions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1474-1482
30. HOU Li-Mei, WEN Zhi, LI Yin-Xiang, HU Hua-You, KAN Yu-He, SU Zhong-Min.Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1504-1512
31. MA Yong, WANG Guang-Wei, SUN Shao-Tao, SONG Xiu-Neng.First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1483-1488
32. DING Wan-Jian, FANG Wei-Hai, CHAI Zhi-Fang, WANG Dong-Qi.Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1283-1301
33. DING Dan-Dan, XU Xuan, WU Zi-Wen, ZHOU Wo-Hua, CHEN Rong, XU Zhi-Guang.Coordination Structures of Metal String Complexes (n, m)[Cr3(PhPyF)4Cl2](n=2, 3, 4; m=2, 1, 0) and Relationship with External Electric Field[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1323-1330
34. ZHAO Jun-Feng, SUN Xiao-Li, LI Ji-Lai, HUANG Xu-Ri.Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1077-1085
35. ZHANG Xiao-Hui, XU Zhi-Guang, GONG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang.Stability of trans-Dioxo Manganese(V) Corrole Complex[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1069-1076
36. BIAN Jiang-Yu, YUE Shu-Mei, ZHANG Min, ZHANG Jing-Ping.Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1086-1092
37. LI Min-Jie, DIAO Ling, KOU Li, LI Zhong-Gao, LU Wen-Cong.Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1007-1014
38. WANG Ruo-Xi, ZHANG Dong-Ju, LIU Cheng-Bu.Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2015,31(5): 877-884
39. XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang.Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(5): 885-892
40. REN Qing-Hua, SHEN Xiao-Yan.Reaction Mechanism for the Iron-Catalyzed Biaryl Cross-Coupling of Aryl Grignard Reagents[J]. Acta Phys. -Chim. Sin., 2015,31(5): 852-858
41. QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing.Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion[J]. Acta Phys. -Chim. Sin., 2015,31(4): 667-675
42. LIU Feng-Ming, LIU Ting-Yu, LIU Jian, LI Hai-Xin.Prediction of Native Point Defects in HfO2 Crystals Using First Principles and Thermodynamic Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(3): 441-447
43. ZHAO Yi, LIU Yong-Jun, ZHUO Shu-Ping.Reaction Mechanism and Regioselectivity of Cu(I)-Catalyzed Hydrocarboxylation of 1-Phenyl-propyne with Carbon Dioxide[J]. Acta Phys. -Chim. Sin., 2015,31(2): 237-244
44. ZHU Chang-Li, WANG Wen-Yong, TIAN Dong-Mei, WANG Jiao, QIU Yong-Qing.Second-Order Nonlinear Optical Properties of Bis-Cyclometalated Iridium(Ⅲ) Isocyanide Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(2): 245-252
45. SUN Pan-Pan, LIU Xiang-Yu, SUN Lin, ZHANG Sheng, WEI Qing, YIN Yan, YANG Qi, CHEN San-Ping.Intermolecular Interaction Induced Multi-Polymers of Aceclofenac with Flexible Conformation: Crystal Structure, Thermostability, Solubility and DFT Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(2): 211-220
46. FANG Hong-Xia, ZHANG Qi, ZHANG Hui-Li, DU Yong, HONG Zhi.Terahertz Spectroscopic Analysis of Adenine and Fumaric Acid Cocrystals[J]. Acta Phys. -Chim. Sin., 2015,31(2): 221-226
47. CHEN Jin-Feng, HU Qian-Ku, ZHOU Ai-Guo, SUN Dan-Dan.Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2278-2284
48. PAN Shan-Shan, WANG Li-Ming.The Atmospheric Oxidation Mechanism of o-Xylene Initiated by Hydroxyl Radicals[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2259-2268
49. 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
50. 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
51. 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
52. 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
53. 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
54. 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
55. 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
56. 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
57. 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
58. 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
59. 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
60. 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
61. 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
62. 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
63. 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
64. 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
65. 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
66. 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
67. 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
68. 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
69. 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
70. 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
71. 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
72. 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
73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. 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
80. 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
81. 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
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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
93. 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
94. 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
95. 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
96. 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
97. 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
98. 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
99. 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
100. 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
101. 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
102. ZHOU Hao, MAO Jia, WANG Bi-Yao, ZHU Quan, WANG Jian-Li, LI Xiang-Yuan.Pyrolysis of n-Decane and Dimethylbenzene under Supercritical Pressure[J]. Acta Phys. -Chim. Sin., 2013,29(04): 689-694
103. 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
104. 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
105. 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
106. 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
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. 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
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. 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
121. 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
122. 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
123. 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
124. 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
125. 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
126. 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
127. 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
128. 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
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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
166. 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
167. 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
168. 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
169. 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
170. 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
171. 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
172. 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
173. 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
174. 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
175. 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
176. 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
177. 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
178. 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
179. 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
180. 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
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. 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
190. 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
191. 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
192. 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
193. 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
194. 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
195. 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
196. 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
197. 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
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. 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
207. 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
208. 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
209. 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
210. 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
211. 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
212. 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
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. 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
223. 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
224. 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
225. 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
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. 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
243. 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
244. 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
245. 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
246. 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
247. 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
248. 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
249. 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
250. 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
251. 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
252. 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
253. 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
254. 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
255. 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
256. 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
257. 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
258. 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
259. 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
260. 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
261. 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
262. 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
263. 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
264. 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
265. 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
266. 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
267. 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
268. 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
269. 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
270. 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
271. 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
272. 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
273. 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
274. 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
275. 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
276. 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
277. 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
278. 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
279. 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
280. 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
281. 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
282. 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
283. 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
284. 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
285. 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
286. 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
287. 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
288. 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
289. 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
290. 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
291. 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
292. 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
293. 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
294. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
295. 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
296. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
304. 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
305. 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
306. 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
307. 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
308. 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
309. 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
310. 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
311. 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
312. 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
313. 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
314. 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
315. 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
316. 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
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. 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
324. 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
325. 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
326. 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
327. 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
328. 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
329. 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
330. 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
331. 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
332. 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
333. 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
334. 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
335. 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
336. 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
337. 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
338. 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
339. 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
340. 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
341. 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
342. 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
343. 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
344. 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
345. 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
346. 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
347. 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
348. 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
349. 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
350. 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
351. 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
352. 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
353. 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
354. 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
355. 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
356. 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
357. 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
358. 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
359. 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
360. 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
361. 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
362. 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
363. 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
364. 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
365. 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
366. 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
367. 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
368. 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
369. 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
370. 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
371. 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
372. 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
373. 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
374. 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
375. 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
376. 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
377. 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
378. 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
379. 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
380. 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
381. 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
382. 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
383. 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
384. 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
385. 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
386. 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
387. 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
388. 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
389. 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
390. 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
391. 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
392. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1455-1458
393. 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
394. 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
395. 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
396. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1172-1174
397. 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
398. 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
399. 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
400. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 966-973
401. 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
402. 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
403. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(05): 503-506
404. 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
405. 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
406. Zhang Song;Zhu Rong-Shu;Wang Yan-Mei;Zhang Bing.A Theoretical Calculation of the Vibrational Spectra of p-xylene and Its Cation[J]. Acta Phys. -Chim. Sin., 2003,19(06): 553-556
407. 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
408. 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
409. 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
410. 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
411. 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
412. 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
413. 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
414. 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
415. 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
416. 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
417. 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
418. 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
419. 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
420. 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
421. 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
422. 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
423. 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
424. 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
425. 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
426. 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
427. 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
428. 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
429. 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
430. 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
431. 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
432. Sun Yan-Hua, Shen Yue-Nian, Jia Mei-Lin, Hu Rui-Sheng.The Effects of Support on Loaded Combustion Catalyst of La0.8Sr0.2MnO3[J]. Acta Phys. -Chim. Sin., 1999,15(08): 721-725
433. 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
434. 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
435. Yang Yang-Yi,Zheng Kang-Cheng,Che Guan-Quan.Solid-Liquid Phase Equilibria and Excess Gibbs Free Energies of Binary Mixtures of 1-Hexanol+o-,m-,p-Xylene[J]. Acta Phys. -Chim. Sin., 1997,13(11): 1040-1043
436. Long Xiang-Yun,Zhao Bi-Ying,Xie You-Chang.Threshold Effect Displayed by Oxide-supported Zeolite Catalysts[J]. Acta Phys. -Chim. Sin., 1997,13(04): 301-307
437. 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
438. Tang Yi, Lu Lu, Gao Zi.Studies on the Control of the Pore-opening Size of HM Zeolite and its Para-selectivity[J]. Acta Phys. -Chim. Sin., 1994,10(06): 514-520
439. Xie Wen-Hui; Wang Yu-Xing; Ji Hong-Wei.Activity Coefficients of o-, m-, p- Xylenes in Aqueous Salt Solutions(II)[J]. Acta Phys. -Chim. Sin., 1991,7(06): 688-693
440. 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
441. 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
442. 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
443. LI Ji-Hong, LIN Chang-Feng, QIN Wu, XIAO Xian-Bin, WEI Li.Synergetic Effect of Mercury Adsorption on Catalytic Decomposition of CO over Perfect and Reduced Fe2O3[001][J]. Acta Phys. -Chim. Sin., 0,(): 0-0
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top