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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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73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. 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
80. 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
81. 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
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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
93. 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
94. 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
95. 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
96. 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
97. 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
98. 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
99. 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
100. 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
101. 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
102. 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
103. 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
104. 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
105. 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
106. 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
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. 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
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. 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
121. 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
122. 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
123. 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
124. 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
125. 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
126. 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
127. 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
128. 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
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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
166. 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
167. 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
168. 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
169. 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
170. 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
171. 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
172. 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
173. 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
174. 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
175. 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
176. 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
177. 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
178. 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
179. 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
180. 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
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. 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
190. 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
191. 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
192. 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
193. 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
194. 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
195. 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
196. 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
197. 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
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. 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
207. 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
208. 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
209. 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
210. 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
211. 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
212. 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
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. WANG Yan-Kun, ZHANG Jian-Min, LAN Meng.Temperature Effects on ZnO Film Electrodeposition[J]. Acta Phys. Chim. Sin., 2009,25(10): 1998-2004
223. 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
224. 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
225. 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
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. 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
243. 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
244. 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
245. 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
246. 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
247. 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
248. 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
249. 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
250. 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
251. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. Chim. Sin., 2009,25(03): 590-600
252. 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
253. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. Chim. Sin., 2009,25(02): 371-376
254. 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
255. 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
256. 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
257. 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
258. 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
259. 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
260. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. Chim. Sin., 2009,25(01): 30-34
261. 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
262. CHEN Xin, LI Ying.Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Phys. Chim. Sin., 2008,24(12): 2229-2235
263. 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
264. 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
265. 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
266. 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
267. 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
268. 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
269. 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
270. 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
271. 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
272. 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
273. 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
274. 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
275. 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
276. 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
277. 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): 1399-1399
278. 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
279. 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
280. 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
281. 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
282. 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
283. 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
284. 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
285. 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
286. 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
287. 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
288. 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
289. 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
290. 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
291. 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
292. 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
293. 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
294. 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
295. 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
296. 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
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. 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
304. 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
305. 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
306. 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
307. 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
308. 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
309. 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
310. 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
311. 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
312. 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
313. 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
314. 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
315. 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

316. 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
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. 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
324. 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
325. 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
326. 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
327. 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
328. 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
329. 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
330. 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
331. 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
332. 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
333. 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
334. 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
335. 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
336. 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
337. 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
338. 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
339. 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
340. 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
341. 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
342. 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
343. 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
344. 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
345. 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
346. 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
347. 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
348. 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
349. 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
350. 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
351. 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
352. 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
353. 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
354. 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
355. 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
356. 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
357. 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
358. 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
359. HUANG Hong-xin.Differential Accurate Fixed-node Quantum Monte Carlo Method[J]. Acta Phys. Chim. Sin., 2005,21(06): 632-636
360. 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
361. 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
362. 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
363. 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
364. 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
365. 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
366. 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
367. 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
368. 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
369. 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
370. 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
371. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. Chim. Sin., 2004,20(12): 1455-1458
372. 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
373. 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
374. 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
375. 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
376. 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
377. 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
378. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. Chim. Sin., 2004,20(09): 1172-1174
379. 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
380. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. Chim. Sin., 2004,20(08S): 966-973
381. Han Ke-Li.Nonadiabatic Dynamics with Split-Operator Scheme on Multiple Potential Energy Surfaces[J]. Acta Phys. Chim. Sin., 2004,20(08S): 1032-1036
382. Zhao Xin-Sheng.The Mechanisms on the Heterogeneous Reactions in Atmospheric Ozone Depletion[J]. Acta Phys. Chim. Sin., 2004,20(08S): 936-938
383. 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
384. 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
385. 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
386. 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
387. 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
388. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. Chim. Sin., 2004,20(05): 503-506
389. 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
390. 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
391. 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
392. 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
393. 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
394. 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
395. 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
396. 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
397. 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
398. 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
399. 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
400. 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
401. 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
402. 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
403. 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
404. 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
405. 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
406. 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
407. 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
408. 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
409. 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
410. 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
411. 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
412. 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
413. 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
414. 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
415. 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
416. 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
417. 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
418. 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
419. 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
420. 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
421. 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
422. 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
423. 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
424. 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
425. 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
426. 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
427. 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
428. 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
429. 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
430. 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
431. 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
432. 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
433. 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
434. 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
435. 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
436. 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
437. 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
438. 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
439. 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
440. 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
441. 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
442. 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
443. 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
444. 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
445. 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
446. 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
447. 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
448. 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
449. 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
450. 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
451. 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
452. 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
453. 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
454. 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
455. 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
456. 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
457. 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
458. 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
459. 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
460. 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
461. 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
462. 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
463. 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
464. 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
465. 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
466. 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
467. 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
468. 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
469. 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
470. 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
471. 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
472. 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
473. 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
474. 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
475. Jiang Xiong.An Investigation on the Cathodic Reduction of Co2+ Ions[J]. Acta Phys. Chim. Sin., 1993,9(01): 129-133
476. Yang Song-Qing; Jiang Han-Ying.Electrochemical Studies on Pyrite[J]. Acta Phys. Chim. Sin., 1991,7(06): 735-739
477. 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
478. LI Yan, ZOU Lu-Yi, REN Ai-Min.Charge Transport and Fluorescence Properties of a Series of Red-emitting Materials Based on Benzothiadiazole and Silafluorene[J]. Acta Phys. Chim. Sin., 0,(): 0-0
479. JIANG Feng, REN Qing-Hua.Reaction Mechanisms of Ni-Catalyzed Reductive Cross-Coupling of Aryl Halides[J]. Acta Phys. Chim. Sin., 0,(): 0-0
480. XU Qiong, ZHANG Tian-Lei, Lü Wen-Bin, WANG Rui, WANG Zhi-Yin, WANG Wen-Liang, WANG Zhu-Qing.Theoretical Studies on the Single Water Molecule’s Effect on the Gas Reaction of H2O2+Cl[J]. Acta Phys. Chim. Sin., 0,(): 0-0
481. YIN Hai-Feng, ZHANG Hong, YUE Li.Near-infrared Plasmon Study on N-doped Hexagonal Graphene Nanostructures[J]. Acta Phys. Chim. Sin., 0,(): 0-0
482. BA Yan-Tao, HOU Ling-Yun, MAO Xiao-Fang, WANG Feng-Shan.Construction and Analysis of a Chemical Kinetic Model for Monomethylhydrazine/Nitrogen Tetroxide Reactions[J]. Acta Phys. Chim. Sin., 0,(): 0-0
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