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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2005,Vol.21>> Issue(12)>> 1378-1383     doi: 10.3866/PKU.WHXB20051210         中文摘要
Zn(II) Adsorption and Precipitation on γ-MnOOH-Water Interfaces DFT and XANES Calculation
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
State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085; 1Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039
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Mechanisms of adsorption and precipitation of Zn(II) on γ-MnOOH-water interfaces were studied using DFT (density functional theory) and XANES (X-ray absorption near edge structure) simulation at different pH conditions. Optimal adsorption structures showed that only hydrolyzed clusters of double-edge-link mode could explain the H+ release mechanism and experimental bond-length values. Adsorption energy calculations indicated that the stability sequence of adsorption modes was in the order of double-edge (DE)>double-corner (DC)>single-edge-B (SE-B)> single-edge-A (SE-A). Hydrolysis energy calculations showed that the adsorbed Zn2+ of all the linkage modes hydrolyzed easier than Zn2+ in solution. XANES simulations of optimal adsorption clusters did not accord well with experimental results, indicating that mechanisms other than surface adsorption were involved in the adsorption samples. Surface precipitation species were formed in adsorption samples of pH > 7.5, where mixtures of Zn—O tetrahedron and Zn—O octahedron were arranged in the way similar to that of Zn5(OH)6(CO3)2. Simulated and experimental XANES spectrums of Zn5(OH)6(CO3)2 were very close to that of adsorption samples of pH > 7.5. At pH < 7.0, Zn(II) was mainly adsorbed in edge link mode on the surface of γ-MnOOH.

Keywords: DFT   XANES   Surface adsorption   Precipitation   Zn(II)   γ-MnOOH  
Received: 2005-05-13 Accepted: 2005-07-14 Publication Date (Web): 2005-12-15
Corresponding Authors: PAN Gang Email: gpan@mail.rcees.ac.cn


Cite this article: 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.    doi: 10.3866/PKU.WHXB20051210
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92. 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
93. 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
94. 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
95. 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
96. 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
97. 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
98. 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
99. 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
100. 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
101. 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
102. 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
103. 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
104. 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
105. 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
106. 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
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. 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
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. LIU Jian-Hua, YOU Dun, YU Mei, LI Song-Mei.Preparation of BaTiO3-BaFe12O19 Core-Shell Structure Particles by Homogeneous Coprecipitation[J]. Acta Phys. Chim. Sin., 2011,27(05): 1254-1260
121. 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
122. 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
123. 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
124. 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
125. 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
126. 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
127. 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
128. 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
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. CHANG Zhao-Rong, DAI Dong-Mei, LI Bao, TANG Hong-Wei.Effect of Hydrazine on the Performance of LiNi0.5Mn1.5O4Cathode Materials[J]. Acta Phys. Chim. Sin., 2010,26(10): 2633-2637
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. DENG Lin, QI Zhi-Mei.Effect of Glass Silylation on the Adsorption Behavior of Rhodamine 6G and Methylene Blue[J]. Acta Phys. Chim. Sin., 2010,26(07): 1923-1928
165. 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
166. 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
167. 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
168. LI Qiao-Ling, CHANG Chuan-Bo, JING Hong-Xia, YANG Xiao-Feng.Synthesis and Magnetic Property of Shape-Controlled Nano-SrFe12O19[J]. Acta Phys. Chim. Sin., 2010,26(06): 1699-1704
169. 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
170. 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
171. 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
172. 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
173. 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
174. 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
175. 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
176. 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
177. LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin.Adsorption and Diffusion of H on Mg2Ni(100) Surface[J]. Acta Phys. Chim. Sin., 2010,26(05): 1448-1456
178. 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
179. 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
180. 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
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. 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
190. 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
191. 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
192. 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
193. 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
194. 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
195. 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
196. 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
197. LU Hua-Quan, WU Feng, SU Yue-Feng, LI Ning, CHEN Shi, BAO Li-Ying.Electrochemical Performance of LiNi0.5Mn0.5O2 as Cathode Material for Lithium-Ion Batteries Prepared by Oxalate Co-Precipitation Method[J]. Acta Phys. Chim. Sin., 2010,26(01): 51-56
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. DENG Lin, LU Dan-Feng, QI Zhi-Mei.Adsorption of Dye Molecules onto a Glass Surface Studied by Optical Waveguide Spectroscopy[J]. Acta Phys. Chim. Sin., 2009,25(12): 2481-2487
207. 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
208. LI Peng, HE Chi, CHENG Jie, HAO Zheng-Ping.Catalytic Oxidation of Chlorobenzene on Composite Oxide Pd/M3AlO (M=Mg, Co, Ni, Cu, Zn) Catalysts Derived fromPd-Contained Hydrotalcite Precursors[J]. Acta Phys. Chim. Sin., 2009,25(11): 2279-2284
209. 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
210. 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
211. 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
212. 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
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. XU Cong, LI Wei, PAN Gang.Particle Concentration Effect on Zn(II) Adsorption at Water-Goethite Interfaces[J]. Acta Phys. Chim. Sin., 2009,25(09): 1737-1742
220. 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
221. 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
222. 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
223. 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
224. 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
225. 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
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. Chim. Sin., 2009,25(03): 590-600
241. 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
242. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. Chim. Sin., 2009,25(02): 371-376
243. 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
244. 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
245. 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
246. WAN Yong; CHAO Wen-Liu.Characterization of Tribofilms from Zinc Dialkyldithiophosphate in the Presence of Overbased Calcium Phenate Detergents[J]. Acta Phys. Chim. Sin., 2009,25(01): 116-120
247. 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
248. 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
249. 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
250. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. Chim. Sin., 2009,25(01): 30-34
251. 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
252. 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
253. 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
254. 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
255. 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
256. 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
257. 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
258. 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
259. 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
260. 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
261. WANG Wei-Cheng, LI Shuo, WEN Yi-Yun, GONG Mao-Chu, ZHANG Lei, YAO Yan-Ling, CHEN Yao-Qiang.Synthesis and Characterization of TiO2/YFeO3 and Its Photocatalytic Oxidation of Gaseous Benzene[J]. Acta Phys. Chim. Sin., 2008,24(10): 1761-1766
262. 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
263. 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
264. 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
265. ZHANG Lei, ZHENG Ling-Min, GUO Jia-Xiu, WU Dong-Dong, GONG Mao-Chu, WANG Jian-Li, CHEN Yao-Qiang.Structure Evolution Process of Ce0.65Zr0.25Y0.1O1.95 Prepared by Oxidation-Coprecipitation Method[J]. Acta Phys. Chim. Sin., 2008,24(08): 1342-1346
266. 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
267. 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
268. 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
269. 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
270. 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
271. MA Hai-Bing; LI Jing; YU Yi; ZUO Guang-Zhi; REN Tian-Hui.Tribological Behaviors and Film Analysis of Two Ashless Phosphorus/Sulfur-Containing Additives in Rapeseed Oil[J]. Acta Phys. Chim. Sin., 2008,24(05): 799-804
272. 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
273. 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
274. 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
275. 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
276. DIAO Zhao-Yu; WU Hong-Zhang; WANG Ze-Xin; ZHANG Xue-Na; ZHANG Yan.Adsorption and Vibration of Oxygen Atomon Al(100), (110), (111) Planes[J]. Acta Phys. Chim. Sin., 2008,24(03): 437-442
277. 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
278. LIU Xiao-Lei; HE Jian-Ping; DANG Wang-Juan; JI Ya-Jun; ZHAO Gui-Wang; ZHANG Chuan-Xiang.Structural Characteristics and Humidity Sensing of Mesoporous SnO2[J]. Acta Phys. Chim. Sin., 2008,24(03): 475-480
279. 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
280. 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
281. 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
282. 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
283. 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
284. ZHANG Chun-Ling; JIANG Wei-Jun; ZHANG Jing; QI Lu.Performance of LiMn1.5Ni0.5-xCuxO4 as 5V Cathode Material for Lithium-ion Battery[J]. Acta Phys. Chim. Sin., 2007,23(Supp): 31-35
285. 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
286. 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
287. DAI Ke-Hua; WANG Yin-Jie; FENG Hua-Jun; XIE Yan-Ting; QI Lu.Preparation Conditions of LiMn0.45Ni0.45Co0.1O2 via Hydroxide Co-precipitation[J]. Acta Phys. Chim. Sin., 2007,23(12): 1927-1931
288. 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
289. 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
290. 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
291. 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
292. 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
293. 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
294. 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
295. 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
296. 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
297. 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
298. 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
299. LI Wei; PAN Gang; CHEN Hao; ZHANG Mei-Yi; HE Guang-Zhi; LI Jin; YANG Yu-Huan.Temperature Effects on Adsorption-Desorption Irreversibility of Zn(II) onto Anatase[J]. Acta Phys. Chim. Sin., 2007,23(06): 807-812
300. 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
301. WU Hua; FAN Kai-Zhong; LI Jing; REN Tian-Hui; JI Kai-Yuan.Anti-Wear Performance and Chemical Property of Films of Nitrogen-containing Heterocyclic Lubricating Oil Additive[J]. Acta Phys. Chim. Sin., 2007,23(06): 911-915
302. 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
303. 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
304. WANG Jun; FAN Mei-Qing; YANG Piao-Ping; YU Wei; JING Xiao-Yan; ZHANG Mi-Lin; LIU Tian-Fu; DUAN Xue.Preparation and Characterization of Magnetic Solid Superacid SO2-4/ZrO2/Fe3O4/Al2O3[J]. Acta Phys. Chim. Sin., 2007,23(04): 595-600
305. 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
306. 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
307. 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
308. 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
309. 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
310. YI Hong-Ling;WU Hua;ZENG Xiang-Qiong;REN Tian-Hui.X-ray Absorption Near-edge Structure Spectroscopy of Tribochemical/Thermal Films Generated from Serial Alkyl Polysulfides[J]. Acta Phys. Chim. Sin., 2006,22(12): 1473-1477
311. 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
312. 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
313. 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
314. 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
315. 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
316. 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
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. ZHOU Long-Mei;LIU Hong-Ying; LI Feng-Sheng.Y2O3 Nanoparticle/Carbon Nanotube Composite: Preparation and Catalytic Performance for Decomposition of Ammonium Perchlorate[J]. Acta Phys. Chim. Sin., 2006,22(05): 627-630
324. 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
325. MEI Yan;HAN Ye-Bin;NIE Zuo-Ren.The Influence of Reaction Temperature on the Morphology and Formation Mechanism of Ce2(C2O4)3•10H2O Powders[J]. Acta Phys. Chim. Sin., 2006,22(04): 492-495
326. 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
327. ZHAO Jing; LI Huai-Xiang; WANG An-He; ZHOU Hong-Wei; ZUO Xiang-Qing.A Study of CaSiO3∶Pb, Mn Phosphors Coated by ZnO∶Al[J]. Acta Phys. Chim. Sin., 2006,22(03): 286-290
328. 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
329. 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
330. 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
331. 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
332. 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
333. WANG Yan; JING Zhi-hong; WU Shi-hua; HUANG Wei-ping; ZHANG Shou-min; WANG Shu-rong.The Effect of Au-doping by Different Methods on Gas-sensing Properties of α-Fe2O3 Nanopowders[J]. Acta Phys. Chim. Sin., 2006,22(01): 114-117
334. 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
335. 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
336. 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
337. 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
338. WANG Guo-guang WANG Jian-ming MAO Wen-qu LIU Li-qing ZHANG Jian-qing CAO Chu-nan.Structure and Electrochemical Performance of LiNiyCo0.1-yMn1.9O4 Cathode Materials Prepared by a Precipitation Method[J]. Acta Phys. Chim. Sin., 2005,21(11): 1285-1290
339. ZHU Meng-qiang; PAN Gang; LI Xian-liang; LIU Tao; YANG Yu-huan.EXAFS Study of Zn (II) Adsorption and Precipitation on γ-MnOOH Surface under Different pH Conditions[J]. Acta Phys. Chim. Sin., 2005,21(10): 1169-1173
340. 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
341. GUAN Hong-bo; LIANG Jian; ZHU Yue-xiang; ZHAO Bi-ying; XIE You-chang.Structure Characterization and Monolayer Dispersion Phenomenon of MgO-ZrO2 Prepared by Co-precipitation[J]. Acta Phys. Chim. Sin., 2005,21(09): 1011-1016
342. 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
343. 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
344. 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
345. 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
346. 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
347. 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
348. LI Zhi-Jie; HOU Bo; XU Yao; WU Dong; SUN Yu-Han.Preparation and Characterization of Silica-modified Titanium Dioxide Nanoparticles by Co-precipitation Method[J]. Acta Phys. Chim. Sin., 2005,21(03): 229-233
349. 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
350. XIE Da-Tao;YANG Li-Min;WU Jin-Guang;XU Guang-Xian.Periodic Precipitation in Metal Ion-Deoxycholate-Bilirubinate Diffusion System[J]. Acta Phys. Chim. Sin., 2005,21(02): 205-208
351. 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
352. 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
353. 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
354. 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
355. 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
356. 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
357. 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
358. Li Bao-Zong.Density Functional Theory Calculations on 2-thioxanthine Tautomers[J]. Acta Phys. Chim. Sin., 2004,20(12): 1455-1458
359. Gou Guo-Jing;Ma Pei-Hua;Chu Min-Xiong.Kinetics of Synthetic of Cl- Type Hydrotalcitelike with Coprecipitation Reaction[J]. Acta Phys. Chim. Sin., 2004,20(11): 1357-1363
360. Han Xiang-Yun;Wang Zun-Yao;Wang Lian-Sheng;Yang Chun-Sheng;Yu Bin.Kinetics of Synthetic of Cl- Type Hydrotalcitelike with Coprecipitation Reaction[J]. Acta Phys. Chim. Sin., 2004,20(11): 1364-1368
361. 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
362. 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
363. 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
364. 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
365. 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
366. Pang Xiu-Jiang;Gong Mao-Chu;Wang Min;Ren Yi-Gang;Zhao Ming;Chen Yao-Qiang.Effect of Precipitation Method on Properties of Oxygen Storage Materials CeO2-ZrO2[J]. Acta Phys. Chim. Sin., 2004,20(09): 1155-1158
367. 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
368. Feng Xue-Jun;Li Qian-Shu.Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Phys. Chim. Sin., 2004,20(09): 1172-1174
369. Zhang Shi-Cheng;Li Chun-He;Li Xing-Guo.Size Control and Characterization of ZnO Nanoparticles[J]. Acta Phys. Chim. Sin., 2004,20(08S): 902-905
370. Wang Fan;Li Le-Min.Relativistic Density Functional Computational Methods with High Accuracy[J]. Acta Phys. Chim. Sin., 2004,20(08S): 966-973
371. 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
372. Cai Wei-Quan;Li Hui-Quan;Zhang Yi.Hydrothrmal Crystal Growth of Very Light Boehmite products[J]. Acta Phys. Chim. Sin., 2004,20(07): 717-721
373. Ni Jiang-Feng;Zhou Heng-Hui;Chen Ji-Tao;Su Guang-Yao.Effect on the Electrochemical Performance of Lithium Iron Phosphate by Cr3+ Ion Doping[J]. Acta Phys. Chim. Sin., 2004,20(06): 582-586
374. 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
375. Li Bao-Zong.Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Phys. Chim. Sin., 2004,20(05): 503-506
376. Wang Shu-Rong;Wu Shi-Hua;Shi Juan;Zheng Xiu-Cheng;Huang Wei-Ping.Preparation and Catalytic Activity of Au/SnO2 for Low-temperature CO Oxidation[J]. Acta Phys. Chim. Sin., 2004,20(04): 428-431
377. 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
378. 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
379. 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
380. 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
381. 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
382. 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
383. Cheng Hu-Min;Ma Yu-Rong;Liao Fu-Hui;Ma Ji-Ming;Qi Li-Min.Synthesis of Mesoporous Zirconia with Hydrothermal Homogeneous Precipitation Method[J]. Acta Phys. Chim. Sin., 2003,19(04): 326-328
384. 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
385. 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
386. 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
387. Yan Yun;Han Feng;Huang Jian-Bin;Li Zi-Chen;Ma Ji-Ming.The Study of Bolaamphiphile/SDS Mixed Systems by Applying the Regular Solution Theory[J]. Acta Phys. Chim. Sin., 2002,18(09): 830-834
388. 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
389. 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
390. 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
391. 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
392. 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
393. 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
394. 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
395. 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
396. Xie Rui-Min;Xiao De-Bao;Yao Jian-Nian.Preparation and Optical Sizedependent Properties of Perylene Nanocrystals[J]. Acta Phys. Chim. Sin., 2002,18(01): 34-38
397. Li Yong-Hui;Huang Jian-Bin;Wang Chuan-Zhong;Mao Min.The Surface Chemical Properties of Hydrolytic Surfactants[J]. Acta Phys. Chim. Sin., 2001,17(11): 972-977
398. Ge Xiu-Tao;Liu Xing-Qin.Effect of α-Fe2O3 on the Conductance and Gassensing Properties of In2O3[J]. Acta Phys. Chim. Sin., 2001,17(10): 887-891
399. 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
400. 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
401. 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
402. Weng Duan;Ding Hong-Mei;Wu Xiao-Dong;Xu Lu-Hua;Chen Zhen.Catalytic Performance of Rare Earth Nanometer Materials LaMnO3+ë[J]. Acta Phys. Chim. Sin., 2001,17(03): 248-251
403. 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
404. Chen Jian-Gang;Xiang Hong-Wei;Dong Qing-Nian;Wang Xiu-Zhi;Sun Yu-Han.H2 or CO Chemsorption on Co-based Catalysts for F-T Synthesis[J]. Acta Phys. Chim. Sin., 2001,17(02): 161-164
405. 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
406. Yan Xiu-Ru;Li Xiao-Hong;Huo Ming-Liang;Guo Wei-Wei;Gong Yong-Jin.Preparation and Photocatalytic Properties of Nanometer SnO2@TiO2[J]. Acta Phys. Chim. Sin., 2001,17(01): 23-27
407. 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
408. 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
409. 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
410. 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
411. 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
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