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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(11)>> 2308-2312     doi: 10.3866/PKU.WHXB201309042         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Density Functional Theory Study of the Gas-Phase Reaction of U+ with CO2
ZENG Xiu-Lin1,2, HUANG Shan-Qi-Song2, JU Xue-Hai2
1 Department of Chemistry and Chemical Engineering, Huainan Normal University, Huainan 232001, Anhui Province, P. R. China;
2 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China
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The gas-phase reaction of U+ with CO2 was investigated with B3LYP density functional theory (DFT) in conjunction with the relativistic effective core potential (ECP) of the SDD basis sets for Uand the 6-311 + G(d) basis set for C and O. The potential energy surfaces (PESs) of the reaction system were explored in detail for both doublet and quartet spin states. The geometries of reactants, intermediates, transition states, and products in the two reaction pathways were fully optimized. The reaction mechanism was analyzed using"two-state reactivity (TSR)."The calculations demonstrate that the reaction preferentially involves the high-spin state entrance channel and the low-spin state exit channel. The spin multiplicity transition from the quartet state to the doublet state enables the reaction system to find a lower energy pathway.



Keywords: Reaction mechanism   Density functional theory   Relativistic effective core potential   Potential energy surface   Spin state  
Received: 2013-05-15 Accepted: 2013-09-04 Publication Date (Web): 2013-09-04
Corresponding Authors: JU Xue-Hai Email: xhju@mail.njust.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (21101070).

Cite this article: 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.    doi: 10.3866/PKU.WHXB201309042

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76. 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
77. PANG Bin, XIE Mao-Zhao, JIA Ming, LIU Yao-Dong.Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2523-2533
78. 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
79. 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
80. 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
81. 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
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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
93. LV Ling-Ling, WANG Xiao-Fang, ZHU Yuan-Cheng, LIU Xin-Wen, YUAN Kun, WANG Yong-Cheng.Spin-Orbit Coupling and Zero-Field Splitting in Dioxygen Activation by Non-Heme Iron(III)[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1673-1680
94. 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
95. 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
96. 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
97. CAO Yin-Liang, LI Zhi-Lin, WANG Feng, LIU Jing-Jun, JI Jing, WANG Jian-Jun, ZHANG Liang-Hu, QIN Shi-Yong.Electrochemical Preparation of Ni-Sn Active Cathode and Its Electrocatalytic Hydrogen Evolution Reaction Mechanisms in Alkaline Solution[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1479-1486
98. 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
99. XIE Hu-Jun, MOU Wang-Shu, LIN Fu-Rong, XU Jie-Hui, LEI Qun-Fang, FANG Wen-Jun.Radical Scavenging Activity of Myricetin[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1421-1432
100. 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
101. ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing.Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1154-1160
102. 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
103. ZHONG Bei-Jing, XIONG Peng-Fei, YANG Fan, YU Ya-Wei.Thermal and Chemical Effects of Hydrogen in Catalytic Ignition of n-Butane/Air Mixture[J]. Acta Phys. -Chim. Sin., 2013,29(05): 897-902
104. 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
105. 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
106. YAO Fang-Fang, WU Bao-Shan, ZHOU Li-Ping, GAO Jun-Hu, LI Ying, LI Yong-Wang.Effect of Alcohol Addition on Fischer-Tropsch Synthesis over Cobalt-Based Catalysts[J]. Acta Phys. -Chim. Sin., 2013,29(05): 1063-1072
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. 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
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. 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
121. 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
122. 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
123. 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
124. 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
125. 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
126. 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
127. 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
128. YANG Shu, YANG Xiao-Mei, XIE Xiao-Guang.Theoretical Study of Gas-Phase Reaction of YS+ (1Σ+, 3Φ) with COS: YS++COS→YS2++CO[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1892-1898
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. ZHANG Ming-Bo, GONG Li-Dong.Evolution of the Molecular Face during the Reaction Process of F-+CH3Cl→CH3F+Cl-[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1120-1126
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. WANG Li-Geng, YUAN Ting, LI Yuan, SHI Wei, NI Zhe-Ming.Interlayer Reaction of Thiosulfate in a Confined Region of Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(02): 273-282
155. 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
156. LI Ai-Chang, LI Gui-Hua, ZHENG Yan, FENG Ling-Ling, ZHENG Yan-Jun.Photocatalytic Property and Reaction Mechanism of (Ni-Mo)/TiO2 Nano Thin Film Evaluated with Congo Red[J]. Acta Phys. -Chim. Sin., 2012,28(02): 457-464
157. 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
158. 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
159. 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
160. 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
161. 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
162. WU Man-Man, TANG Xiao-Feng, NIU Ming-Li, ZHOU Xiao-Guo, DAI Jing-Hua, LIU Shi-Lin.Ionization and Dissociation of Methyl Chloride in an Excitation Energy Range of 13-17 eV[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2749-2754
163. 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
164. 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
165. 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
166. 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
167. 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
168. 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
169. 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
170. 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
171. 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
172. 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
173. 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
174. 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
175. 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
176. 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
177. 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
178. 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
179. 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
180. XIONG Peng-Fei, ZHONG Bei-Jing, YANG Fan.Heterogeneous Mechanism of C1-C4 on a Platinum Catalyst[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2200-2208
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. 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
190. 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
191. 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
192. 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
193. DENG Ping, ZHANG Hai-Dong, JIANG Jun-Hao, JIANG Qi-Hua.Reaction Mechanism for Propylene Carbonate Prepared by KI/NH3 Catalysis from Propylene Oxide and CO2[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1386-1392
194. LI Ya-Min, SUN Ping.Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(ν=0, j=0)→LiF+H[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1357-1360
195. 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
196. HUANG Ying-Heng, TONG Zhang-Fa, WEI Teng-You, LI Bin.Reaction Kinetics of the Intermediate in Synthesis of LiCoPO4 by Solid-State Reaction[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1325-1334
197. 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
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. 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
207. SONG Lei, YU Feng, WU Li-Xia, ZHOU Xiao-Guo, LIU Shi-Lin.Anionic Production Pathways Involved in the Reaction between OH- and CH2ClF[J]. Acta Phys. -Chim. Sin., 2011,27(04): 801-807
208. 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
209. ZHANG Qing-Feng, ZHENG Zhao-Lei, HE Zu-Wei, WANG Ying.Reduced Chemical Kinetic Model of Toluene Reference Fuels for HCCI Combustion[J]. Acta Phys. -Chim. Sin., 2011,27(03): 530-538
210. 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
211. LI Xiao-Yan, LIU Qun, ZHENG Shi-Jun, MENG Ling-Peng.Mechanisms and Kinetics of the HOSO+NO Reaction[J]. Acta Phys. -Chim. Sin., 2011,27(03): 564-570
212. 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
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. 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
223. 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
224. 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
225. HOU Ling-Yun, YANG Jin, MA Xue-Song, LIU Wei.Effects of Species in Vitiation Air on Methane-Fueled Supersonic Combustion[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3150-3156
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. CI Cheng-Gang, DUAN Xue-Mei, LIU Jing-Yao, SUN Chia-Chung.Photodissociation Mechanism of Cyanogen Azide[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2787-2792
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. WU Li-Xia, YU Feng, LIU Jing, DAI Jing-Hua, ZHOU Xiao-Guo, LIU Shi-Lin.Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2331-2336
240. 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
241. 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
242. 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
243. 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
244. 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
245. 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
246. 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
247. 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
248. 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
249. 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
250. 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
251. 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
252. 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
253. 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
254. 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
255. 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
256. 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
257. 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
258. 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
259. 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
260. 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
261. 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
262. 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
263. 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
264. 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
265. WANG Huan, ZHAO Shu-Feng, LAN Yang-Chun, LIU Xiao, LU Jia-Xing.Electrochemical Reduction Reaction Mechanism of Cinnamonitrile[J]. Acta Phys. -Chim. Sin., 2010,26(02): 277-282
266. 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
267. 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
268. 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
269. 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
270. 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
271. 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
272. WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin.cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(01): 149-154
273. 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
274. 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
275. 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
276. 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
277. 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
278. 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
279. 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
280. 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
281. 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
282. 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
283. 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
284. 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
285. 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
286. 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
287. 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
288. 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
289. 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
290. 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
291. WANG Yan-Kun, ZHANG Jian-Min, LAN Meng.Temperature Effects on ZnO Film Electrodeposition[J]. Acta Phys. -Chim. Sin., 2009,25(10): 1998-2004
292. 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
293. CAI Wan-Fei, WANG Xiao-Hui, LI Lai-Cai, TIAN An-Min.Mechanism for the CuX-Catalyzed (X=I, Br) Intramolecular O-Arylation Reaction of N-(ortho-chlorophenyl)benzamide[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2101-2106
294. 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
295. 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
296. 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
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. 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
304. 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
305. WEI Qing, XU Bao-En, SUN Cui-Hong, LI Xiao-Yan, MENG Ling-Peng, REN Lei.Reaction Mechanism and Topological Analysis of Electronic Density for the Reaction of HNCS with Cl[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1623-1628
306. 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
307. 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
308. ZHENG Zheng, LIU Zhen-Ming, ZHANG Liang-Ren.A Combined Method for Determining Reaction Transition State Geometry and Energy[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1439-1442
309. 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
310. 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
311. 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
312. 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
313. 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
314. 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
315. 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
316. 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
317. 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
318. 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
319. 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
320. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
321. 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
322. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
323. 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
324. 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
325. 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
326. 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
327. 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
328. 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
329. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
330. 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
331. CHEN Xin, LI Ying.Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2229-2235
332. 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
333. GAO Li-Guo; SONG Xiao-Li; CHEN Xiao-Xia; WANG Yong-Cheng.C—S Activation of CS2 by Y+ in Gas Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2083-2088
334. 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
335. 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
336. 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
337. 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
338. 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
339. 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
340. 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
341. 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
342. 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
343. 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
344. 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
345. 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
346. WANG Jun-Xia; YU Feng; LIU Jing; LIU Shi-Lin; ZHOU Xiao-Guo.Reaction Mechanism of Hydroxyl Anion with Benzene[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1393-1399
347. 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
348. 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
349. 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
350. 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
351. XU Bao-En; LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHANG Ping; LIU Zhan-Rong.Reaction Mechanisms and Topological Studies of Electronic Density on the Reaction of CH3SH with CN·Radical[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1245-1251
352. TIAN Yan; HE Tian-Jing; CHEN Dong-Ming; LIU Fan-Chen.Reaction Mechanism and Kinetics for the Reaction of ·OH+CH3CN[J]. Acta Phys. -Chim. Sin., 2008,24(04): 587-594
353. 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
354. 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
355. 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
356. 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
357. 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
358. 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
359. 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
360. 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
361. WU Guang-Xin; ZHANG Jie-Yu; WU Yong-Quan; LI Qian; CHOU Kuo-Chih; BAO Xin-Hua.First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 55-60
362. 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
363. 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
364. 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
365. 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
366. 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
367. 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
368. 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
369. 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
370. 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
371. 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
372. 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
373. 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
374. 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
375. 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
376. 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
377. HU Qi-Shan; LIU Jun-Ling; LI Lai-Cai; TIAN An-Min.Reaction Mechanism of the Activation of Ethane via Cobalt AtomCatalysis[J]. Acta Phys. -Chim. Sin., 2007,23(06): 916-920
378. LU Xi; WANG Hua-Yang; CAI Zheng-Ting; FENG Da-Cheng.A New Calculation Method on the Lifetime of Feshbach Resonance States[J]. Acta Phys. -Chim. Sin., 2007,23(06): 929-931
379. 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
380. 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
381. 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
382. HUANG Ke-Long; LIU Ren-Sheng; YANG You-Ping; LIU Su-Qin; WANG Li-Ping.Shape-controlled Synthesis and Formation Mechanism of Co3O4 by Solvothermal Method[J]. Acta Phys. -Chim. Sin., 2007,23(05): 655-658
383. 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
384. YANG Li-Juan;MENG Ling-Peng;ZENG Yan-Li;ZHENG Shi-Jun
.Quantum Chemistry and Electron Density Topological Study on the Reaction of CH2NH(s) with O(3P) Atom[J]. Acta Phys. -Chim. Sin., 2007,23(03): 311-316

385. 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
386. 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
387. LIU Le-Yan;GENG Zhi-Yuan;ZHAO Cun-Yuan;WANG Yong-Cheng;LI Zhao-Hui .Gas-phase Reaction Mechanism of Allyl anion with N2O[J]. Acta Phys. -Chim. Sin., 2007,23(02): 217-222
388. 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
389. 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
390. 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
391. 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
392. 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
393. YUAN Li-Xia;YANG Guo-Ying;SUN De-Sheng;WANG Zun-Yao;CHI Qing-Qing.Theoretical and Experimental Study on the Reaction Mechanism of Br2+Cl2=2BrCl[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1191-1195
394. 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
395. ZHAO Ying-Guo;ZHOU Xiao-Guo;YU Feng;DAI Jing-Hua;LIU Shi-Lin.Investigation of the Mechanism of the Reaction between Atomic Oxygen Radical Anion and Benzene[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1095-1100
396. 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
397. 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
398. LIU Jun-Ling;SHANG Jing; WANG Pei-Yi; LI Lai-Cai1;TIAN An-Min.Theory of the Reaction Mechanismfor CH3CHF Radical and HNCO[J]. Acta Phys. -Chim. Sin., 2006,22(08): 921-925
399. 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
400. 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
401. 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
402. 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
403. 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
404. 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
405. HUANG Ming-Qiang;HAO Li-Qing;ZHOU Liu-Zhou;GU Xue-Jun;WANG Zhen-Ya;FANG Li;ZHANG Wei-Jun.Chemical Composition and Reaction Mechanisms for Secondary Organic Aerosol from Photooxidation of Ethylbenzene[J]. Acta Phys. -Chim. Sin., 2006,22(05): 596-601
406. WANG Zhou-Cheng;HUANG Long-Men;TANG Yi;NI Yong-Jin;LIN Chang-Jian.Preparation of Co-YSZ/HAp Nano-composite Coating on Ti Substrate by Electrochemical Method[J]. Acta Phys. -Chim. Sin., 2006,22(05): 590-595
407. ZHU Yu;JIANG Gang;FANG Fang;YU Gui-Feng;ZHU Zheng-He.Structure and Potential Energy Function of PdN and PdN2 Molecules*[J]. Acta Phys. -Chim. Sin., 2006,22(05): 538-541
408. 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
409. 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
410. 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
411. 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
412. 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
413. 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
414. CHEN Xiao-xia; WANG Yong-cheng; Geng Zhiy-Yuan; GAO Li-guo; FANG Ran; ZHANG Xing-hui.Theoretical Study of Gas-phase Reaction of CrO2+ with H2[J]. Acta Phys. -Chim. Sin., 2006,22(01): 59-64
415. 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
416. 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
417. 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
418. 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
419. 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
420. 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
421. CHANG Jie; TENG Bo-tao; XIANG Hong-wei; LI Yong-wang; SUN Yu-han.UBI-QEP Analysis for the Mechanism of Fischer-Tropsch Synthesis[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1223-1228
422. 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
423. LIU Hong-yan; WANG Zun-yao; LIU Shu-shen.Theoretical Study on the Reaction Mechanism of Cl2+2HI=2HCl+I2[J]. Acta Phys. -Chim. Sin., 2005,21(09): 961-966
424. 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
425. 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
426. 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
427. 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
428. HUANG Hong-xin.Differential Accurate Fixed-node Quantum Monte Carlo Method[J]. Acta Phys. -Chim. Sin., 2005,21(06): 632-636
429. 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
430. 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
431. 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
432. FENG Er-Yin; HUANG Wu-Ying; DONG Shu-Bao; CUI Zhi-Feng.Theoretical Studies of Rotationally Inelastic Collisions of LiH with He[J]. Acta Phys. -Chim. Sin., 2005,21(03): 250-254
433. 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
434. 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
435. 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
436. 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
437. 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
438. 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
439. 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
440. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1455-1458
441. 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
442. 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
443. 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
444. 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
445. 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
446. 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
447. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1172-1174
448. Ding Wan-Jian;Fang Wei-Hai;Liu Ruo-Zhuang.Mechanisms of Unimolecular Reactions for Ground-state Pyruvic Acid[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 911-916
449. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 966-973
450. Han Ke-Li.Nonadiabatic Dynamics with Split-Operator Scheme on Multiple Potential Energy Surfaces[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 1032-1036
451. Zhao Xin-Sheng.The Mechanisms on the Heterogeneous Reactions in Atmospheric Ozone Depletion[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 936-938
452. Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin.Quantum Chemical Calculation of the Excited State Potential Energy Surface of H2O Using the CASSCF Method[J]. Acta Phys. -Chim. Sin., 2004,20(08): 877-881
453. 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
454. Xue Ke-Yi;Gao Qing-Yu;Liu Bing;Xu Liang-Qin.Dependence of the H2O2-Na2S2O3 Reaction on pH and [H2O2]0/[Na2S2O3]0[J]. Acta Phys. -Chim. Sin., 2004,20(07): 772-775
455. 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
456. Su Yu-Zhi;Guo Shi-Heng;Xiao Yi-Zhi;Xiao Min;Yang Qi-Qin.Electrode Kinetics of 2,2’-diaminophenyloxydisulfide[J]. Acta Phys. -Chim. Sin., 2004,20(05): 518-523
457. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. -Chim. Sin., 2004,20(05): 503-506
458. Yun Hong;Zhang Hui;Chen Jian-Hua;Chen Hong-Bo;Lin Chang-Jian.The Intermediate State and Mechanism of the Steam Reforming of Methanol over CuO-ZnO-ZrO2 Catalysts[J]. Acta Phys. -Chim. Sin., 2004,20(05): 524-528
459. Zhai Zhi-Cai;Bai Yun-Shan;Wang Zun-Yao;Wang Lian-Sheng.The Reaction Mechanism of Br2+2HI=2HBr+I2 by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2004,20(04): 400-404
460. Han Shi-Tong;Xi Hai-Ling;Fu Xian-Zhi;Wang Xu-Xu;Ding Zheng-Xin;Lin Zhi-Cong;Su Wen-Yue.Study on the Photocatalytic Degradation of a Simulate Agent (2-CEES) of Mustard Gas[J]. Acta Phys. -Chim. Sin., 2004,20(03): 296-301
461. Zhong Qi-Ling;Zhang Xiao-Hong;Su Xiao-Qiong;Zhang Lei;Liu Yue-Long;Ren Bin;Tian Zhong-Qun.The Investigation of Electro-oxidation Behavior and In-situ Surface Enhanced Raman Spectrum of Isosafrole on Rough Pt[J]. Acta Phys. -Chim. Sin., 2004,20(01): 94-97
462. 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
463. Li Lai-Cai;Tian An-Min.Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction[J]. Acta Phys. -Chim. Sin., 2003,19(07): 626-629
464. Liao Chuan-Ping;Gu Ming-Yuan.Mechanism for the Reduction of Dichromate in the Polymerization of Aniline[J]. Acta Phys. -Chim. Sin., 2003,19(07): 580-583
465. 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
466. Zhang Wen-Xia;Tian Feng-Hui;Chen Shou-Gang;Wang Ze-Xin.Perturbation Potential of Twobody and Analytic Potential of Threeatom Interaction for Pathway Reaction of H2O[J]. Acta Phys. -Chim. Sin., 2003,19(06): 543-548
467. 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
468. 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
469. 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
470. 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
471. Li Gan;Sun Ying;Wang Xiao-Lin;Gao Tao;Zhu Zheng-He.Molecular Structures and Potential Function for PuC and PuC2 Molecules[J]. Acta Phys. -Chim. Sin., 2003,19(04): 356-360
472. 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
473. Li Xiao-Ping;Liu Zhi-Hong;Gao Shi-Yang;Hu Man-Cheng;Xia Shu-Ping;.The Kinetics of Dissolution and Phase Transformation of 2MgO•2 B2O3•MgCl2•14H2O in Water at 87 ℃[J]. Acta Phys. -Chim. Sin., 2003,19(02): 181-184
474. Wang Jin;Chen Hong-Bo;Yun Hong;Lin Jing-Dong;Yi Jun;Zhang Hong-Bin;Liao Dai-Wei.Study on Rh-ZnO/MWNTs Catalyst for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 2003,19(01): 65-69
475. 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
476. 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
477. Chen Di-Zhao;Liang Yi-Zeng;Xu Cheng-Jian.Rank Analysis on Two-dimensional Kinetic Data and Its Related Application[J]. Acta Phys. -Chim. Sin., 2002,18(10): 924-929
478. 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
479. 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
480. 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
481. 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
482. 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
483. 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
484. Liu Zhao-Qiong;Ma Jun;Zhang Zhao-Liang;Yang Xi-Yao.The Mechanism of SO2, NO and CO Reaction over Sn0.5Ti0.5O2 Catalyst[J]. Acta Phys. -Chim. Sin., 2002,18(03): 193-196
485. 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
486. 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
487. Xi Jing-Yu;Wang Zhi-Fei;Wang Wei-Ping;Lü Gong-Xuan.In-situ XPS Study for Reaction Mechanism of Methanol Decomposition over Cu-Ni/Zn Catalyst[J]. Acta Phys. -Chim. Sin., 2002,18(01): 82-86
488. Shi Huai-Bin;Shao Chun-Lin;Yu Zeng-Liang.Mechanism of the Reaction between Low Energy N and CH3COCH3 with D2O as Solvent[J]. Acta Phys. -Chim. Sin., 2001,17(11): 986-990
489. Wang Ze-Xin;Chen Shou-Gang;Qiao Qing-An;Zhang Wen-Xia.Adsorption Dynamics of Oxygen Atom and Hydroxyl Radical on Low Index Nickel Surfaces[J]. Acta Phys. -Chim. Sin., 2001,17(11): 1006-1012
490. Liu Zhi-Jian;Cai Zun-Sheng;Ning Yu;Li Yan-Ni;Wang Gui-Chang;Zhao Xue-Zhuang.BrO-3-SO2-3-H-KMnO4 pH Oscillation Reaction[J]. Acta Phys. -Chim. Sin., 2001,17(08): 676-681
491. Liu Jian-Jun;Feng Ji-Kang;Fu Wei;Ren Ai-Min;Liu Gui-Xia.Potential Energy Surface of 1CH2+N2O Reaction[J]. Acta Phys. -Chim. Sin., 2001,17(07): 586-593
492. 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
493. 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
494. Liu Gou-Sheng;Song Xing-Fu;Yu Jian-Guo;Qian Xu-Hong.Theoretical Study on the Reaction Mechanism of H2O2 with N2O[J]. Acta Phys. -Chim. Sin., 2001,17(06): 491-495
495. Cai Meng-Qiu;Tang Bi-Yu;Yang Guo-Wei;Yang Yi-Ming;Han Ke-Li.Rotational Alignment of the Reaction Sr+HF as a Function of Collision Energies[J]. Acta Phys. -Chim. Sin., 2001,17(06): 521-525
496. Wang Sheng-Long;Qu Jun-Yan;Guo Rui;Zhao Xin-Sheng.Ab Initio Potential Curve for ArH[J]. Acta Phys. -Chim. Sin., 2001,17(04): 289-291
497. 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
498. 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
499. 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
500. 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
501. Chen Bo-Zhen, Huang Ming-Bao, Su Hong-Mei, Kong Fan-Ao.Mechanism of the CH2+O2 Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(10): 869-872
502. Cai Xiao-Ping, Fang De-Cai, Fu Xiao-Yuan.Reaction Mechanism of CIONO2 and O(3P)[J]. Acta Phys. -Chim. Sin., 2000,16(08): 689-693
503. Zhao Zhen-Bo, Sun Wen-Dong, Yang Xiang-Guang, Ye Xing-Kai, Wu Yue.Active Components and Mechanism of Isobutane Alkylation with Butenes in the Catalytic System of HPAs+AcOH[J]. Acta Phys. -Chim. Sin., 2000,16(07): 613-620
504. Hou Hua, Wang Bao-Shan, Gu Yue-Shu.Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(06): 517-521
505. Kuang Ping-Xian, Chen Bo-Zhen, Huang Ming-Bao.Mechanism of the C(3P)H2S Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(05): 389-392
506. 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
507. Wu Peng, He Shao-Ren.Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine[J]. Acta Phys. -Chim. Sin., 2000,16(03): 243-247
508. 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
509. Gao Tao, Wang Hong-Yan, Huang Zheng, Zhu Zheng-He, Sun Ying, Wang Xiao-Lin, Fu Yi-Bei.Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO2 Molecule[J]. Acta Phys. -Chim. Sin., 1999,15(12): 1082-1087
510. Meng Ling-Peng, Zheng Shi-Jun, Cai Xin-Hua.Theoretical Studies in the Reaction of Atomic O(3P) with CS2[J]. Acta Phys. -Chim. Sin., 1999,15(11): 990-996
511. Liu Dan, Chen Guang-Ju, Liu Ruo-Zhuang, Fu Xiao-Yuan.Exploration of the Mechanism of 2-bromoacetic Acid Gas-phase Elimination Process[J]. Acta Phys. -Chim. Sin., 1999,15(10): 872-876
512. 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
513. 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
514. Chen Tong, Li Wen-Zhao, Yu Chun-Ying.Investigation of the Interaction between NiO and Support,γ-Al2O3,for Oxidative Dehydrogenation of Ethane[J]. Acta Phys. -Chim. Sin., 1999,15(07): 613-618
515. 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
516. Zhou Zhi-Gang, Dai Qian-Huan.Theoretical Study for the Mechanism of Electrophilic Addition to Alkenes Reactions[J]. Acta Phys. -Chim. Sin., 1999,15(06): 500-505
517. Shi Tu-Jin, Li Zong-He, Liu Ruo-Zhuang.Mechanism of Reaction HNCO+OH->H2O+NCO[J]. Acta Phys. -Chim. Sin., 1999,15(03): 247-252
518. Feng Hai-Xia, Zhu Zhi-Ang, Wang Chuan-Zhong, Ruan Wen-Juan, Li Ying, Chen Rong-Ti.Kinetics on the Axial Coordination Reaction of Co(II)-2,9,16,23-tetracaboxyphthalocyanine with 2-mercaptoethanol[J]. Acta Phys. -Chim. Sin., 1999,15(02): 167-172
519. Wang Yan, Fang De-Cai, Fu Xiao-Yuan.Theoretical Studies on the Mechanism of Dimerization Reactions of Thioketene[J]. Acta Phys. -Chim. Sin., 1999,15(01): 35-39
520. Hu Hai-Quan, Liu Cheng-Bu.The Reaction Mechanism of the Biradical CF2 and O3[J]. Acta Phys. -Chim. Sin., 1998,14(12): 1104-1107
521. Xu Si-Chuan, Zhao Xin-Sheng.Investigation of the Reaction of Chlorine Nitrate on lce Surface[J]. Acta Phys. -Chim. Sin., 1998,14(11): 988-994
522. 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
523. Zhang Guo-Dong.Study on the Reaction Rate and Mechanism of Ni-P Electroless Plating[J]. Acta Phys. -Chim. Sin., 1998,14(05): 429-434
524. Xu Si-Chuan, Zhao Xin-Sheng.Reaction Mechanism of Chlorine Nitrate with HCl on lce Surface[J]. Acta Phys. -Chim. Sin., 1998,14(01): 5-7
525. Qian Ying,Wang Yan,Feng Wen-Lin,Liu Ruo-Zhuang.Theoretical Calculation on the Canonical Rate Constants for the Addition Reaction of 1,3-cyclohexa-diene with Propylene[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1084-1089
526. Song Wei-Ping,Fu Xiao-Yuan,He Shao-Ren.Theoretical Studies on the Mechanism of Chloro-carboxylic Acids Gas-phase Elimination Process[J]. Acta Phys. -Chim. Sin., 1997,13(10): 908-915
527. Xian Hui,Xie Dai-Qian,Yan Guo-Sen.A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3[J]. Acta Phys. -Chim. Sin., 1997,13(10): 865-867
528. Wang Zhi-Xiang,Huang Ming-Bao,Liu Ruo-Zhuang.Ab initio Study on the Reaction of CH Radical with O2[J]. Acta Phys. -Chim. Sin., 1997,13(05): 385-388
529. Ruan Wen-Juan,Zhu Zhi-Ang,Lin Hua-Kuan,Chen Zheng-Hua,Chen Hong-Wei,Yang Xiu-Lin.Kinetic Studies on the Formation Reaction of Zinc(II)、Cadmium(II) and Mercury(II) with Porphyrins[J]. Acta Phys. -Chim. Sin., 1997,13(04): 335-343
530. Zhang Ji-Shu,Zhang Wen-Xia,Wang Ze-Xin.Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces[J]. Acta Phys. -Chim. Sin., 1996,12(09): 773-779
531. Sheng Ying-Hong,Fang De-Cai,Fu Xiao-Yuan.Theoretical Study on the Mechanism of the Cycloaddition Reactions Between Methyleneketene and 5-methylene-1,3-dioxan-4,6-dione[J]. Acta Phys. -Chim. Sin., 1996,12(06): 496-501
532. Pang Xian-Yong,Feng Wen-Lin,Wang Yan,Zhang Shao-Wen.Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH3O with NO[J]. Acta Phys. -Chim. Sin., 1996,12(05): 391-395
533. Zhu Zhi-Ang, Yan Xi, Zhang Zhi-Hui, Ma Gang, Lin Hua-Kuan, Chen Rong-Ti.Thermodynamics and Kinetics of Coordination Reaction of Imidazolates with Cobalt(II) Porphyrin[J]. Acta Phys. -Chim. Sin., 1996,12(04): 372-376
534. Kang Qing-Hua,Zhong Shun-He.Mechanism of Laser Stimulated Surface Reaction of Ethanol Oxidative Coupling to 1,4-Butanediol[J]. Acta Phys. -Chim. Sin., 1995,11(06): 498-503
535. 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
536. Li Qing-Shui, Lin Yu-Qin, Liao Yuan-Yan.Studies on Catalytic Dehydrogenation of Methanol to Formaldehyde[J]. Acta Phys. -Chim. Sin., 1995,11(05): 442-446
537. Xu Zhi-Jin,Yan Ji-Min.Investigation on the Reaction Barriers of He+C60↔(He@C60)[J]. Acta Phys. -Chim. Sin., 1995,11(04): 346-350
538. Zhang Lin-Yang,Zhang Jia-Mu,W.Fuss.The Effect of Light Intensity on the Photoinduced BrC2F4Br+C2F4 Telomerization Reaction[J]. Acta Phys. -Chim. Sin., 1995,11(04): 308-314
539. Liao Jie-Lou;Xin Hou-Wen.Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A+B2 Reactive Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1995,11(03): 247-251
540. Zhao Mei-Shan.Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1994,10(09): 818-824
541. Ruan Wen-Juan, Zhu Zhi-Ang, Huang Xiao-Qun, Chen Rong-Ti, Jiang Dong-Qing.Kinetic Study on Porphinatoiron(III) Catalyzing Decomposition of β-Carotene[J]. Acta Phys. -Chim. Sin., 1994,10(04): 312-318
542. Ying Li-Ming, Han De-Gang, Yang Hui-Xing.Reaction Kinetics and Mechanism of the Pyrolysis of Isobutane at High Temperature[J]. Acta Phys. -Chim. Sin., 1994,10(03): 223-229
543. Zhu Zhi-Ang; Huang Xiao-Qun; Chen Rong-Ti.Kinetic Study of the Electrophilic Substitution Reaction of Copper ion with Meso-tetrakis (Meta-methylphenyl) Porphyrin Cadmium (II)[J]. Acta Phys. -Chim. Sin., 1993,9(05): 635-641
544. Jiang Xiong.An Investigation on the Cathodic Reduction of Co2+ Ions[J]. Acta Phys. -Chim. Sin., 1993,9(01): 129-133
545. Yang Song-Qing; Jiang Han-Ying.Electrochemical Studies on Pyrite[J]. Acta Phys. -Chim. Sin., 1991,7(06): 735-739
546. Dai Jian-Bo; Bai Ling-Jun; Zhang Yi-Bao; Zang Ya-Ru; Jiang Dong-Qing; Gu Zhuo-Ying; Zhao Xue-Zhuang.Research on the Oxidation of Adrenaline——Kinetics and Mechanism of the Oxidation Reaction and the Radical Intermidate[J]. Acta Phys. -Chim. Sin., 1991,7(03): 260-269
547. JIA Xiao-Fang, ZHANG Cong-Jie.A Theoretical Investigate on Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
548. 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., 0,(): 0-0
549. LIU Xiao-Long, LI Xiao-Xia, HAN Song, QIAO Xian-Jie, ZHONG Bei-Jing, GUO Li.Initial Reaction Mechanism of RP-3 High Temperature Oxidation-A ReaxFF MD Simulation[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
550. YIN Hai-Feng.Plasmon Excitation in Silicene Quantum Dots Dimer[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
551. 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., 0,(): 0-0
552. 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., 0,(): 0-0
553. YANG Zhen, LIU Hai, HE Yuan-Hang.Molecular Dynamics Simulation of Femtosecond Laser Ablation of Energetic Materials[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
554. WENG Xiao-Long, WANG Yan, JIA Chun-Yang, WAN Zhong-Quan, CHEN Xi-Ming, YAO Xiao-Jun.Theoretical Investigations of Novel Tetrathiafulvalene-Triphenylamine Sensitizers[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
555. ZHAO Yan, AO Yin-Yong, CHEN Jian, SONG Hong-Tao, HUANG Wei, PENG Jing.Density Functional Theory Studies for the Structures and Thermodynamic Parameters of Li+-Crown Ethers Complexes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
556. WU Yang, YUE Li-Li, LIU Qiao-Zhen, WANG Xia.A Theoretical Research on the Thermodynamic Properties of Imidazolium Acetates Ionic Liquids[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
557. WU Ai-Ming, XIA Guo-Feng, SHEN Shui-Yun, YIN Jie-Wei, MAO Ya, BAI Qing-You, XIE Jing-Yin, ZHANG Jun-Liang.Recent Progress in Non-Aqueous Lithium-Air Batteries[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
558. 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
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