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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2010,Vol.26>> Issue(04)>> 1017-1033     doi: 10.3866/PKU.WHXB20100413         中文摘要
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY
The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems
JIANG Hong
Beijing National Laboratory for Molecular Sciences, National Laboratory of Rare Earth Material Chemistry and Application, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
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The many-body perturbation theory based on the Green's function provides a rigorous conceptual framework to describe ground-state and excited-state properties of materials. The Green's function depends on the exchange-correlation self-energy, which is the solution of a set of complicated integro-differential equations, named Hedin's equations. The method, which approximates the self-energy by its first-order term in terms of the screened Coulomb interaction (W), is currently the most accurate first-principles approach to describe quasi-particle electronic band structure properties of extended systems. In this review, we first give an overview of the many-body perturbation theory for quasi-particle excitations based on the Green's function and screened Coulomb interaction. The latest methodological developments are reviewed with an attempt to put different newly proposed schemes in a unified framework. The current status of the method, in particular for d/f-electron systems, is illustrated by a few prototypical examples.



Keywords: Many-body perturbation theory   GW approximation   Quasi-particle electronic band structure   d/f-electron systems   Strongly correlated electron system  
Received: 2009-11-30 Accepted: 2010-01-19 Publication Date (Web): 2010-02-23
Corresponding Authors: JIANG Hong Email: h.jiang@pku.edu.cn


Cite this article: JIANG Hong. The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems[J]. Acta Phys. Chim. Sin., 2010,26 (04): 1017-1033.    doi: 10.3866/PKU.WHXB20100413
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96. LU Tian, CHEN Fei-Wu.Meaning and Functional Form of the Electron Localization Function[J]. Acta Phys. Chim. Sin., 2011,27(12): 2786-2792
97. 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
98. 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
99. 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
100. 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
101. 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
102. YE Bin, GAO Cai, ZHAO Han, CHEN Kai-Song, YANG Suo, LIU Xiang-Nong.1H NMR Investigation on Effect of Solute Concentration on the Hydrogen Bonding and Glass Transition of Three-Carbon Polyalcohol Aqueous Solutions[J]. Acta Phys. Chim. Sin., 2011,27(11): 2505-2511
103. LIU Jian, ZHAO Zhen, WANG Hong-Xuan, DUAN Ai-Jun, JIANG Gui-Yuan.Selective Oxidation Performance of Propane over Supported Vanadium Oxide Catalysts[J]. Acta Phys. Chim. Sin., 2011,27(11): 2659-2664
104. LEI Qing-Juan, GAO Bao-Jiao, ZHANG Zheng-Guo.Action Mechanism of Secondary Bond Forces on Chemical Immobilization of Horseradish Peroxidase[J]. Acta Phys. Chim. Sin., 2011,27(11): 2697-2704
105. XU Hui-Ying, WANG Wei.Interaction between Mg-Porphyrin and Nitrogen, Oxygen Heterocyclic Compounds[J]. Acta Phys. Chim. Sin., 2011,27(11): 2565-2570
106. GUO Chuang-Long, OU Zhi-Ze, GAO Yun-Yan, WANG Zhong-Li, JIN He-Lin, LI Hai-Xia.Photophysical and Photobiological Properties of Coordination Polymers of Hypocrellin B Complexes Containing Magnesium and Zinc[J]. Acta Phys. Chim. Sin., 2011,27(11): 2682-2690
107. ZANG Li-Li, HU Jian-Ming, SUN Yu, JIN Hua, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan.Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al2O3 Surfaces[J]. Acta Phys. Chim. Sin., 2011,27(10): 2311-2318
108. 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
109. JIN Yi, WANG Yue, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, WANG Shu, ZHANG Xing-Kang, XU Si-Chuan.Three-Dimensional Structure of Dopamine 3-Subtype Receptor with the Active Site Residues for the Binding of Dopamine[J]. Acta Phys. Chim. Sin., 2011,27(10): 2432-2446
110. 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
111. 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
112. 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
113. FU Ying, LI Guo-Bao, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Thermal Property of a 3D Coordination Polymer [Sr(BDC)(H2O)][J]. Acta Phys. Chim. Sin., 2011,27(10): 2269-2274
114. 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
115. 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
116. PU Peng, XU Can, XIE Shu-Yu.Influence of the Size Effect on the Chemical Shielding Tensors of SiO2 Nanotubes[J]. Acta Phys. Chim. Sin., 2011,27(09): 2227-2232
117. LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun.First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets[J]. Acta Phys. Chim. Sin., 2011,27(09): 2101-2106
118. 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
119. 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
120. 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
121. 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
122. BAO Jian-Zhang, FENG Xin-Tian, YU Jian-Guo.GPU Triggered Revolution in Computational Chemistry[J]. Acta Phys. Chim. Sin., 2011,27(09): 2019-2026
123. LI Shuang, QIU Yu-Qin, ZHANG Suo-Hui, GAO Yun-Hua.Mechanism of Lysine on the Formation of Glycyrrhetic Acid Elastic Vesicles[J]. Acta Phys. Chim. Sin., 2011,27(09): 2167-2172
124. 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
125. 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
126. 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
127. 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
128. DAI Zhi-Jun, ZHOU Wei, YUAN Zhe-Ming.A Novel Method of Nonlinear Rapid Feature Selection for High Dimensional Data and Its Application in Peptide QSAR Modeling Based on Support Vector Machine[J]. Acta Phys. Chim. Sin., 2011,27(07): 1654-1660
129. JIA Li-Hui, LIU An-Chang, MU Zong-E, CHEN Yun-Feng.Magnetostructural Correlation Study of a Novel Strong Antiferromagnetic Dimer Copper(II) Coordination Complex with Mono-Methyl Phthalate[J]. Acta Phys. Chim. Sin., 2011,27(07): 1595-1599
130. ZHAO Peng-Fei, JI Sheng-Fu, WEI Ni, MA Qian, LIU Hui, LI Cheng-Yue.Effect of Boron Promoter on the Structure and Hydrodesulfurization Activity of Ni2P/SBA-15 Catalysts[J]. Acta Phys. Chim. Sin., 2011,27(07): 1737-1742
131. LIANG Wei-Hua, WANG Xiu-Li, DING Xue-Cheng, CHU Li-Zhi, DENG Ze-Chao, FU Guang-Sheng, WANG Ying-Long.Stability and Electronic Structures of Au-Doped Silicon Nanowires[J]. Acta Phys. Chim. Sin., 2011,27(07): 1615-1620
132. DING Ying-Chun, XIAO Bing.Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP2N4[J]. Acta Phys. Chim. Sin., 2011,27(07): 1621-1632
133. 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
134. JIN Jing, GONG Yuan-Yuan, WU Han-Qing, LI Lei, NIU Shu-Yun.Crystal Structure and Surface Photoelectric Property of Mn(II) Coordination Complexes[J]. Acta Phys. Chim. Sin., 2011,27(07): 1587-1594
135. SU Xiao-Ling, WANG Yue-Kui, WANG Yan, JIA Jie, GAO Xiao-Li.Theoretical Analysis of the ECD Spectra of SalenCo(III) Complexes Containing Axial Imidazole Ligands[J]. Acta Phys. Chim. Sin., 2011,27(07): 1633-1639
136. SHEN Shan-Shan, LU Wen-Cong, ZHANG Liang-Miao, YUE Bao-Hua, HAN Ling, ZHANG Hao.Fabrication of Mesoporous NiAl2O4 Nanorods and Their Catalytic Properties for Toluene Hydrocracking[J]. Acta Phys. Chim. Sin., 2011,27(07): 1743-1750
137. 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
138. 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
139. 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
140. LI Jian-Sheng, GU Juan, LING Xiao-Feng, SUN Xiu-Yun, SHEN Jin-You, HAN Wei-Qing, WANG Lian-Jun.Synthesis of Ordered Mesoporous Carbon Loaded Fe, Co, Ni Nanocrystals by the Soft Templating Route and Their Characterization[J]. Acta Phys. Chim. Sin., 2011,27(07): 1772-1776
141. XIA Wen-Sheng, CHANG Gang, HOU Yu-Hui, WENG Wei-Zheng, WAN Hui-Lin.Influence of Ni Chemical States on the Partial Oxidation Mechanism of Methane: An Energetics Analysis[J]. Acta Phys. Chim. Sin., 2011,27(07): 1567-1573
142. WANG Lian-Yan, LU Feng, WU Fu-Quan, GU Ren-Ao, YAO Jian-Lin, ZHANG Hai-Lu, DENG Zong-Wu.Electrosynthesis and Characterization of Metal Chelate Imprinted Poly-o-Phenylenediamine Films[J]. Acta Phys. Chim. Sin., 2011,27(06): 1451-1456
143. 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
144. LI Miao-Miao, SHEN Rui-Qi, LI Feng-Sheng.Molecular Dynamics Simulation of Binding Energies, Mechanical Properties and Energetic Performance of the RDX/BAMO Propellant[J]. Acta Phys. Chim. Sin., 2011,27(06): 1379-1385
145. 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
146. LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching[J]. Acta Phys. Chim. Sin., 2011,27(06): 1341-1345
147. Lü Wei, XUE Ying.Prediction of Hepatitis C Virus Non-Structural Proteins 5B Polymerase Inhibitors Using Machine Learning Methods[J]. Acta Phys. Chim. Sin., 2011,27(06): 1407-1416
148. 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
149. 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
150. TIAN Ran, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren, LIN Wen-Han.Target Identification of Isomalabaricane Terpenes Extracted from Sponges[J]. Acta Phys. Chim. Sin., 2011,27(05): 1214-1222
151. WU Xiao-Lin, SUN Rong, ZHU Peng-Li, DU Ru-Xu.Near Infrared Spectrum Analysis of Organic/Inorganic Composite Microcapsule Phase Change Materials[J]. Acta Phys. Chim. Sin., 2011,27(05): 1039-1044
152. FAN Di, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren.Classification of Coenzyme-A Binding Proteins Based on Co-Factor Binding Modes[J]. Acta Phys. Chim. Sin., 2011,27(05): 1223-1231
153. 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
154. 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
155. 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
156. ZHANG Yi, CHEN Biao, YANG Zu-Pei, ZHANG Zhi-Jun.Controlled Synthesis and Characterization of the Structure and Property of Fe3O4 Nanoparticle-Graphene Oxide Composites[J]. Acta Phys. Chim. Sin., 2011,27(05): 1261-1266
157. 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
158. XING Sheng-Kai, LI Yun, ZHAO Xue-Zhuang, CAI Zun-Sheng, SHANG Zhen-Feng, WANG Gui-Chang.Molecular Symmetry of Möbius Cyclacenes[J]. Acta Phys. Chim. Sin., 2011,27(05): 1000-1004
159. SUN Da-Li, PENG Sheng-Lin, OUYANG Jun, OUYANG Fang-Ping.Electronic Transport Properties of Graphene Nanoribbons with Nanoholes[J]. Acta Phys. Chim. Sin., 2011,27(05): 1103-1107
160. 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
161. 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
162. 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
163. FAN Min, LI Guo-Bao, WANG Dong-Wei, JIN Tou-Nan, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Characterization of Pb1-xTbxTi1-xMnxO3 (0≤x≤0.10) Solid Solutions[J]. Acta Phys. Chim. Sin., 2011,27(04): 990-994
164. ZHANG Xiao-Hong, GUO Hong-Rui, JIAO Zhi, YAN Wei-Wei, RUAN Wen-Juan, ZHU Zhi-Ang.Weak Interactions in Asymmetric Porphyrin Systems[J]. Acta Phys. Chim. Sin., 2011,27(04): 774-780
165. 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
166. 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
167. SU Shu, HUANG Rong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun.Vibrational Spectroscopy Criteria to Determine α-Pyridyl Adsorbed on Transition Metal Surfaces[J]. Acta Phys. Chim. Sin., 2011,27(04): 781-792
168. LI Min-Jie, LIU Wei-Xia, PENG Chun-Rong, LU Wen-Cong.A First-Principles Method for Predicting Redox Potentials of Nucleobases and the Metabolites in Aqueous Solution[J]. Acta Phys. Chim. Sin., 2011,27(03): 595-603
169. 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
170. WANG Kun-Peng, WANG Chang-Sheng.Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole[J]. Acta Phys. Chim. Sin., 2011,27(03): 589-594
171. 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
172. 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
173. 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
174. HAN Ling, NI Ji-Peng, ZHANG Liang-Miao, YUE Bao-Hua, SHEN Shan-Shan, ZHANG Hao, LU Wen-Cong.Controlled Synthesis of Mesoporous MnO2 Nanospindles[J]. Acta Phys. Chim. Sin., 2011,27(03): 743-748
175. YANG Yong-Hui, SUN Hong-Juan, PENG Tong-Jiang, HUANG Qiao.Synthesis and Structural Characterization of Graphene-Based Membranes[J]. Acta Phys. Chim. Sin., 2011,27(03): 736-742
176. 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
177. 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
178. 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
179. 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
180. WANG Dan, ZHANG Yan-Ling, QIAO Yan-Jiang.Support Vector Machine and KStar Models Predict the o-Dealkylation Reaction Mediated by Cytochrome P450[J]. Acta Phys. Chim. Sin., 2011,27(02): 343-351
181. 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
182. MU Dan, ZHOU Yi-Han.Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface[J]. Acta Phys. Chim. Sin., 2011,27(02): 374-378
183. WANG Chao-Jie, CAI Yue-Piao, HUANG Xu-Hui, WEI Tao.Interaction and Properties of Proline-Ag and -Ag+ Complexes[J]. Acta Phys. Chim. Sin., 2011,27(02): 352-362
184. LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, Gong Li-Dong, YANG Zhong-Zhi.Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method[J]. Acta Phys. Chim. Sin., 2011,27(02): 379-387
185. 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
186. ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De.Electronic Structures and Optical Properties of Ilmenite-Type Hexagonal ZnTiO3[J]. Acta Phys. Chim. Sin., 2011,27(01): 47-51
187. LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li.Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. Acta Phys. Chim. Sin., 2011,27(01): 59-64
188. QIN Shan-Shan, YU Zhi-Wu.Molecular Dynamics Simulations of α-Tocopherol in Model Biomembranes[J]. Acta Phys. Chim. Sin., 2011,27(01): 213-227
189. 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
190. LIU Jia, ZHANG Wei-Min, HUANG Pei-Pei, FAN Jia-Ni, SUN Ren-Gui, SUN Zhong-Xi.Surface Complexation Reactions in a Mixed α-Fe2O3,γ-Al2O3 and SiO2 Suspension[J]. Acta Phys. Chim. Sin., 2011,27(01): 186-192
191. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui.Molecular Dynamics Simulations on the Role of Structural Mg2+ Ions in Phosphoryl Transfer Catalyzed by GSK-3β[J]. Acta Phys. Chim. Sin., 2011,27(01): 207-212
192. LIU Guo-Yu, GU Da-Ming, LIU Hai-Yan, DING Wei, LI Zhong, CHENG Jie-Cheng.Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates[J]. Acta Phys. Chim. Sin., 2011,27(01): 11-16
193. SUN De-Hui, ZHANG Ji-Lin, SUN De-Xin.Structure and Photochromic Properties of a Histidine Salt of 12-Silicotungstate Supramolecular Compound[J]. Acta Phys. Chim. Sin., 2011,27(01): 25-31
194. 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
195. 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
196. TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning.Design of Self-Emulsifying System Based on QSAR[J]. Acta Phys. Chim. Sin., 2011,27(01): 71-77
197. 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
198. YANG Guo-Bing, LI Ze-Rong, RAO Han-Bing, LI Xiang-Yuan, CHEN Yu-Zong.Classification Models for Acetylcholinesterase Inhibitors Based on Machine Learning Methods[J]. Acta Phys. Chim. Sin., 2010,26(12): 3351-3359
199. 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
200. 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
201. WANG Rui, BAI Yan, LIANG Zhi-Hong, LIU Ying, HUANG Li-Li, ZHENG Wen-Jie.Interaction between Selenomethionine and Copper Ions[J]. Acta Phys. Chim. Sin., 2010,26(12): 3225-3229
202. ZHAO Yong-Ping, AI Hong-Qi, CHEN Jin-Peng, YANG Ai-Bin, QI Zhong-Nan.Stability of Complexes Combined by Metal Ions (Na+, K+, Ca2+, Mg2+, Zn2+) and Guanine Isomers[J]. Acta Phys. Chim. Sin., 2010,26(12): 3322-3328
203. WU Xin-Zhou, PEI Mei-Shan, WANG Lu-Yan, LI Xiao-Nan, TAO Xu-Tang.Synthesis, Formation Mechanism and Surface-Enhanced Raman Scattering Properties of Silver Tangled Nanowires and Dendritic Structures[J]. Acta Phys. Chim. Sin., 2010,26(11): 3095-3100
204. QIAO Gui-Min, REN Zhen-Jia, ZHANG Jun, HU Song-Qing, YAN You-Guo, TI Yang.Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane[J]. Acta Phys. Chim. Sin., 2010,26(11): 3041-3046
205. LIU Hai-Ying, MENG Fan-Cui, LI Ping, DING Shi-Liang.Effects of CH3OH and NH3 on the Hydrolytic Deamination Mechanismof Adenine[J]. Acta Phys. Chim. Sin., 2010,26(11): 3067-3072
206. 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
207. ZHAN Yong-Gong, CHEN Qi-Yuan, YIN Zhou-Lan, LI Li-Li, CAI Bing-Xin.Synthesis, Characterization and Surface Functionalization of Novel Spindle-Like α-Fe2O3 Nanocrystals[J]. Acta Phys. Chim. Sin., 2010,26(11): 3113-3119
208. 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
209. QIAO Hui, LI Xiao-Qin, XU Hai-Song, KONG Ling-Qiang, PENG Yu.Specificity of Cation-π Interactions in Typical Protein Folds[J]. Acta Phys. Chim. Sin., 2010,26(10): 2828-2832
210. LI Wei-Wei, HOU Ruo-Bing, SUN Yan-Li.Characteristics of One Electron Redox Behavior of Hydrophobic AminoAcids in Gas Phase[J]. Acta Phys. Chim. Sin., 2010,26(10): 2772-2778
211. 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
212. LI Ya-Na, Lü Yang, ZHOU Li-Chuan, CHEN Li, LI Shen-Min.Atomic Partial Charges for Periodic Systems from First -Principles Calculations[J]. Acta Phys. Chim. Sin., 2010,26(10): 2793-2800
213. LIU Fu-Feng, JI Luo, DONG Xiao-Yan.Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Phys. Chim. Sin., 2010,26(10): 2813-2820
214. 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
215. 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
216. KE Yan-Rong, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Homology Modeling and Structure Validation of the Adenosine A1 Receptor[J]. Acta Phys. Chim. Sin., 2010,26(10): 2833-2839
217. JING Qun, GE Gui-Xian, CAO Hai-Bin, HUANG Xu-Chu, LIU Xiao-Yong, YAN Hong-Xia.Structural, Electronic andMagnetic Properties of the GenEu (n=1-13) Clusters[J]. Acta Phys. Chim. Sin., 2010,26(09): 2510-2514
218. GUO Yu-Hua, PU Min, CHEN Biao-Hua.Adsorption of Linear C2-C5 Olefins on HYand H-ZSM-5 Zeolites[J]. Acta Phys. Chim. Sin., 2010,26(09): 2503-2509
219. 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
220. LIU Xiao-Fang, LI Xue-Qiang, YE Wu-Long, ZHOU Bin-Bin, LIU You-Nian.Synthesis of Ferrocenoyl-Labeled Tripeptide Fc-Gly-Pro-Arg(NO2)-OMe and Its Interaction with Cu(II)[J]. Acta Phys. Chim. Sin., 2010,26(09): 2381-2386
221. SUN Guan-Nan, XU Hai, LIU Xiao-Dong, LIU Dan-Dan,YANG Bing, TIAN Lei-Lei, MA Yu-Guang.Carrier Injection Property of Fluorene-Aromatic Nitrogen Heterocycle Copolymers[J]. Acta Phys. Chim. Sin., 2010,26(09): 2529-2534
222. 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
223. 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
224. LIU Hong, CHEN Yan-Qin, YANG Yu-Qiong.Inverse Hydrogen Bond between Silicane and AB-Type[J]. Acta Phys. Chim. Sin., 2010,26(08): 2286-2291
225. 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
226. ZHANG Wei-Min, YANG Zhen-Dong, LIU Jia, SUN Zhong-Xi.Determination of Acid-Base Equilibrium Constants on Aqueous Mesoporous Silica Surfaces[J]. Acta Phys. Chim. Sin., 2010,26(08): 2109-2114
227. 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
228. WU Ping-Fan, ZHANG Jin, WEI Yong-Ge.Controlled Assembly of Organoimido Derivatized Polyoxometalates[J]. Acta Phys. Chim. Sin., 2010,26(07): 1801-1810
229. HU Jin-Chuan, FENG Wen, LI Xiang-Hui, YANG Liu-Qing, YUAN Li-Hua, HE Lan, GONG Bing.One-Pot Formation of Aromatic Oligoamide Macrocycles and the Corresponding Mechanism[J]. Acta Phys. Chim. Sin., 2010,26(07): 1811-1822
230. XING Sheng-Kai, LI Yun, ZHAO Xue-Zhuang, SHANG Zhen-Feng, XU Xiu-Fang, CAI Zun-Sheng, WANG Gui-Chang, LI Rui-Fang.Fuzzy Symmetry Characteristics of Polyyne, Cumulative Polyene and Full Carbon RingMolecules[J]. Acta Phys. Chim. Sin., 2010,26(07): 1947-1958
231. BAI Hong-Jun, LAI Lu-Hua.Protein-Protein Interactions: Interface Analysis, Binding Free Energy Calculation and Interaction Design[J]. Acta Phys. Chim. Sin., 2010,26(07): 1988-1997
232. LI Kuo, WANG Ying-Xia, SU Jie, LIN Jian-Hua.Syntheses, Structures and Properties of Hemi-Hydrogarnet Sr6Sb4M3O14(OH)10 (M=Co,Mn)[J]. Acta Phys. Chim. Sin., 2010,26(07): 1823-1831
233. CAO Ao-Neng, WANG Wei-Xue, YUWEN Tai-Ran, DENG Wei, LAI Lu-Hua.Inhibition of Amyloid Fibrillization and Dissociation of Matured Amyloid Fibrils by Mj HSP16.5[J]. Acta Phys. Chim. Sin., 2010,26(07): 2015-2020
234. LIU Fu-Feng, DONG Xiao-Yan, SUN Yan.Molecular Dynamics Simulation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Trehalose[J]. Acta Phys. Chim. Sin., 2010,26(06): 1643-1650
235. MU Wei, LIU Da-Huan, YANG Qing-Yuan, ZHONG Chong-Li.Diffusion Rates of Gas Molecules Adsorbed in Metal-Organic Frameworks[J]. Acta Phys. Chim. Sin., 2010,26(06): 1657-1663
236. YU Yu-Ye, LIU Jian-Feng, LI Hua-Qiong, ZHAO Guo-Liang.Synthesis, Crystal Structure and Fluorescence Spectrum of a Ytterbium(III) Complex with 3,4-Dimethoxyphenylacetic Acid and 1,10-Phenanthroline[J]. Acta Phys. Chim. Sin., 2010,26(06): 1535-1540
237. 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
238. 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
239. ZHANG Yuan, CHEN Ya-Dong, YOU Qi-Dong, ZOU Li-Yun, YANG Yan.Homology Modeling and Molecular Docking Studies on the Selectivity of HDAC1/HDAC8[J]. Acta Phys. Chim. Sin., 2010,26(06): 1676-1686
240. NIU Ji-Nan, QIANG Ying-Huai, WANG Zhi-Hui.Energy Minimization Modeling of Fluorine Substitution for Interlayer Hydroxyl in Kaolinite[J]. Acta Phys. Chim. Sin., 2010,26(06): 1541-1551
241. 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
242. 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
243. TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han.Adsorption of Urea onto a ZnO(10-10) Surface[J]. Acta Phys. Chim. Sin., 2010,26(05): 1373-1377
244. SUN De-Hui, ZHANG Ji-Lin, REN Hui-Juan, CUI Zhen-Feng, SUN De-Xin.Synthesis, Structure and Chromic Properties of 4,4’-Bipyridine Polyoxomolybdate[J]. Acta Phys. Chim. Sin., 2010,26(05): 1264-1270
245. 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
246. 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
247. WANG Su-Fan, ZHOU Yun-You, YE Shi-Yong, ZHOU Tao, HUANG Yu-Cheng.Probable Configurations and Spectroscopic Properties of the Inclusion Compound of Cucurbit[7]uril and Riboflavin[J]. Acta Phys. Chim. Sin., 2010,26(05): 1417-1422
248. 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
249. 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
250. LI Yu-Qiong, CHEN Jian-Hua, CHEN Ye.Electronic Structures and Flotation Behavior of Pyrite Containing Vacancy Defects[J]. Acta Phys. Chim. Sin., 2010,26(05): 1435-1441
251. SUN Long, XIE Ju.Insertion Reactions of Heterocyclic Stable Silylenes into HF, H2O and NH3[J]. Acta Phys. Chim. Sin., 2010,26(05): 1429-1434
252. 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
253. YIN Guo-Wei, WEI Wei, XU Jia, LI Zhi-Fen, WANG Bao-Huai, DU Wei-Hong.Interaction of Nickel(II) with Yeast Alcohol Dehydrogenase[J]. Acta Phys. Chim. Sin., 2010,26(04): 1107-1112
254. JIANG Hong.The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems[J]. Acta Phys. Chim. Sin., 2010,26(04): 1017-1033
255. HE Xiang-Wei, LONG Hai-Tao, YUAN Gu, Xu Xiao-Jie, ZHOU Ya-Wei.Investigation of Interaction of Small Natural Product Molecules and Human Telomeric G-Quadruplex and Thermal Stabilities of the Complexes by Electrospray Ionization Mass Spectrometry[J]. Acta Phys. Chim. Sin., 2010,26(04): 1082-1086
256. DENG Chun-Mei, NIU Ying-Li, PENG Qian, SHUAI Zhi-Gang.Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)[J]. Acta Phys. Chim. Sin., 2010,26(04): 1051-1058
257. DONG Bo, CHEN Fei-Wu, WEI Mei-Ju.Comparative Study of Two Integration Methods for Solvation Effect Calculation[J]. Acta Phys. Chim. Sin., 2010,26(04): 1043-1050
258. DUAN Hong-Xia, WANG Rui-Gang, ZHANG Jian-Jun, DONG Yan-Hong, LIANG Xiao-Mei, WU Jing-Ping, WANG Dao-Quan.QSAR of Macrolactone Derivatives with Herbicidal Activity[J]. Acta Phys. Chim. Sin., 2010,26(04): 1065-1074
259. WEI Ping, LI Chun-Mei, ZHOU Lu, LIU Ying, LAI Lu-Hua.Substrate Binding and Homo-Dimerization of SARS 3CL Proteinase are Mutual Allosteric Effectors[J]. Acta Phys. Chim. Sin., 2010,26(04): 1093-1098
260. YUN Jiang-Ni, ZHANG Zhi-Yong.Effect of In and Sc Doping on the Electronic Structure and Optical Properties of SrTiO3[J]. Acta Phys. Chim. Sin., 2010,26(03): 751-757
261. 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
262. ZHANG Min, ZHENG Yan-Ping, JIANG Xiao-Nan, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bonding in Strength N—H…O=C Hydrogen Bond Trimers[J]. Acta Phys. Chim. Sin., 2010,26(03): 735-739
263. CHEN Heng-Jie, TANG Hai-Yan, CHENG Xin-Lu, WANG Quan-Wu.Ground and Low-Lying Excited States of NaC Molecule[J]. Acta Phys. Chim. Sin., 2010,26(03): 740-744
264. WANG Luo-Xin, XU Jie, ZOU Han-Tao, YI Chang-Hai.Effect of Chirality and Size on the Thermal Decomposition of Nitromethane Confined inside Single-Walled Carbon Nanotube[J]. Acta Phys. Chim. Sin., 2010,26(03): 721-726
265. WANG Hong-Jie, HU Fan, LI Shen-Min.Mixed Quantum-Classical Dynamics Simulations on the Vibrational Spectral Probe in a SWCT Confined Solvent[J]. Acta Phys. Chim. Sin., 2010,26(03): 714-720
266. DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng.Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate[J]. Acta Phys. Chim. Sin., 2010,26(03): 727-734
267. ZHENG Chun-Song, XU Xiao-Jie, LIU Xian-Xiang, YE Hong-Zhi.Computational Pharmacology of Jingzhi Tougu Xiaotong Granule in Preventing and Treating Osteoarthritis[J]. Acta Phys. Chim. Sin., 2010,26(03): 775-783
268. LIANG Zhen-Hai, DING Yong-Bo, FAN Cai-Mei, HAO Xiao-Gang, HAN Pei-De.Formation Energy and Electronic Structure of a Sn1-xSbxO2 Solid Solution Electrode[J]. Acta Phys. Chim. Sin., 2010,26(03): 758-762
269. GAO Yun-Yan, LIU Li-Hua, OU Zhi-Ze, LI Yi, YANG Guo-Qiang, WANG Xue-Song.Biological Activity of a Cholesterol Modified Fullerene/γ-Cyclodextrin Inclusion Complex[J]. Acta Phys. Chim. Sin., 2010,26(02): 495-501
270. 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
271. 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
272. GUO Ci, LIU Cui, YANG Zhong-Zhi.Mobility of Na+ in a G-Quadruplex[J]. Acta Phys. Chim. Sin., 2010,26(02): 478-486
273. SHI Jian-Cheng, DONG Tao.Control of Vibrational Biresonance in a CalciumIon System[J]. Acta Phys. Chim. Sin., 2010,26(02): 487-494
274. 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
275. 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
276. LI Zhi-Feng, ZHU Yuan-Cheng, ZUO Guo-Fang, TANG Hui-An, LI Hong-Yu.Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH3[Y=CH3, CH2CH3, CH(CH3)2, C(CH3)3] System[J]. Acta Phys. Chim. Sin., 2010,26(02): 429-435
277. LV Wei, XUE Ying.Activity Prediction of Hormone-Sensitive Lipase Inhibitors Based on Machine Learning Methods[J]. Acta Phys. Chim. Sin., 2010,26(02): 471-477
278. SUN Xi-Yuan, DU Ji-Guang, JIANG Gang.Ab initio Investigation of the Structures and Electronic Properties  of PdO0,±1, PdH0,±1 and PdOH Molecules[J]. Acta Phys. Chim. Sin., 2010,26(02): 436-440
279. HE Jin-Song, YANG Hong-Wei, CAI Ran, LO Chih-Kang, ZHU Wan-Peng.Hydration of β-Lactoglobulin in Magnetized Water: Effect of Magnetic Treatment on the Cluster Structure of Water and Hydration Properties of Proteins[J]. Acta Phys. Chim. Sin., 2010,26(02): 304-310
280. 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
281. 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
282. 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
283. LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan.Electrochemical Dissolution Trends of Pb-Containing Al Alloy Surfaces[J]. Acta Phys. Chim. Sin., 2010,26(01): 163-168
284. 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
285. 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
286. ZHANG Jia-Hu, WANG Xiu-Jun.Neural Network Approach for a New B3LYP Functional with an Enlarged Training Set[J]. Acta Phys. Chim. Sin., 2010,26(01): 188-192
287. 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
288. 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
289. 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
290. LIU Hai-Bo, XU Jun, PENG Yong, ZHOU Jia-Ju, XIAO Pei-Gen.Targets of Danshen’s Active Components for Activating Blood Circulation Activities[J]. Acta Phys. Chim. Sin., 2010,26(01): 199-205
291. 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
292. ZHU Hui, WANG Mei, CHENG Ling-Li, ZHU Rong-Rong, SUN Xiao-Yu, YAO Si-De, WU Qing-Sheng, WANG Shi-Long.Photoionization and Photoexcitation Mechanisms of Salicylic Acid[J]. Acta Phys. Chim. Sin., 2010,26(01): 87-93
293. HE Wen-Ying, YAO Xiao-Jun, HU Zhi-De, CHEN Guang-Ying.Comparison between Psoralen and Isopsoralen Binding to Human Serum Albumin[J]. Acta Phys. Chim. Sin., 2010,26(01): 221-229
294. 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
295. 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
296. 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
297. 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
298. LIU Yue, LI Xiao-Qin, XU Hai-Song, QIAO Hui.Classification Modeling and Recognition of Protein Fold Type[J]. Acta Phys. Chim. Sin., 2009,25(12): 2558-2564
299. CHEN Ai-Min, XU Shu-Fen, NI Zhe-Ming.Synthesis, Structure and Growth Mechanism of Aluminum Borate Nanorods[J]. Acta Phys. Chim. Sin., 2009,25(12): 2570-2574
300. 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
301. CUI Xiao-Ying, JIA Jian-Feng, YANG Bin-Sheng, WU Hai-Shun.Stability Comparison between (BCO)12 and (CH)12 by Ring Strain Analysis[J]. Acta Phys. Chim. Sin., 2009,25(12): 2501-2506
302. ZHANG Shu-Dong, ZHANG Hai-Fang, TZENG Wen-Bi.UV Resonant Two-Photon Ionization Spectrum of 1-Naphthol[J]. Acta Phys. Chim. Sin., 2009,25(12): 2488-2492
303. ZHENG Hui, SHEN Liang, BAI Bin.Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl[J]. Acta Phys. Chim. Sin., 2009,25(12): 2531-2536
304. LI Ye, HAN Wei-Wei, LIAO Ming-Xia.Spectroscopic and Crystal Structural Analyses of Zinc (II) Tetraphenylporphyrin J-aggregates[J]. Acta Phys. Chim. Sin., 2009,25(12): 2493-2500
305. 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
306. WANG Wei-Bin, YIN Jian-Zhong, SUN Li-Hua, FENG En-Min.Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems[J]. Acta Phys. Chim. Sin., 2009,25(11): 2291-2295
307. 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
308. 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
309. 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
310. LIU Tao, SUN Mao-Tang, DONG Xiao-Wu, REN Xin, YANG Xin, DU Li-Lin, HU Yong-Zhou.Structure-Based Drug Design, Synthesis and Antitumor Activities of Novel CDK7 Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(10): 2107-2112
311. CHEN Fei-Wu, ZHAO Xiao-Hong.Iterative Solution of Large-Scale Linear Equations[J]. Acta Phys. Chim. Sin., 2009,25(10): 2143-2146
312. MANG Chao-Yong, ZI Jun-Qing, ZHAO Xia, WU Ke-Chen.The Lowest Triplet Excited States of Ph3PAuXand Ph3AsAuX(X=Cl, Br)[J]. Acta Phys. Chim. Sin., 2009,25(10): 2113-2117
313. 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
314. 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
315. GAO Ting-Hong, LIU Rang-Su, ZHOU Li-Li, TIAN Ze-An, XIE Quan.Formation Properties of Cluster Structures during the Rapid Solidification of Liquid Ca7Mg3 Alloy[J]. Acta Phys. Chim. Sin., 2009,25(10): 2093-2100
316. SHI Zhong-Feng, JIN Jing, LI Lei, XING Yong-Heng, NIU Shu-Yun.Syntheses, Structures, and Surface Photoelectric Properties of Co-btec Complexes[J]. Acta Phys. Chim. Sin., 2009,25(10): 2011-2019
317. MA Shi-Tang, LIU Pei-Xun, LONG Wei, YU Jie, XU Yang.Effects of the Multi-Target Capability of Xuebijing and Its Inflammatory Pharmacodynamic Material Basis[J]. Acta Phys. Chim. Sin., 2009,25(10): 2080-2086
318. QI Jun-Jie, YANG Ya, LIAO Qing-Liang, HUANG Yun-Hua, LIU Juan, ZHANG Yue.Fabrication and Characterization of In/ZnO-SiOx Core-Shell Nanocable Heterostructures[J]. Acta Phys. Chim. Sin., 2009,25(09): 1721-1724
319. ZHAO Jian-Wei, WANG Fen-Ying, JIANG Lu-Yun, YIN Xing, LIU Yun-Hong.Breaking Behavior of a Bicrystal Copper Nanowire Studied Using a Fourier Transformation Method[J]. Acta Phys. Chim. Sin., 2009,25(09): 1835-1840
320. 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
321. 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
322. YING Xiao, PENG Chun-Chao, TANG An-Min, WANG Xiao-Chun, LIU Hai-Yang, CHANG Chi-Kwong.Electronic Spectra and Second-Order Nonlinear Optical Properties of Binaphthyl Bridged Chiral Bis-Porphyrins[J]. Acta Phys. Chim. Sin., 2009,25(09): 1895-1905
323. 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
324. 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
325. 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
326. YU Xian-Yong, PENG Hong-Liang, HUANG Hao-Wen, WANG Zhao-Xu, ZHENG Bai-Shu, LI Xiao-Fang, YI Ping-Gui, CHEN Zhong.NMR Studies on Interactions between Diperoxovanadate and 1-Ethyl-1H-Imidazole[J]. Acta Phys. Chim. Sin., 2009,25(09): 1779-1784
327. 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
328. ZHOU Ai-Song, ZHOU Li-Chuan, LI Shen-Min.Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I2 in the Water Pool of Reverse Micelles[J]. Acta Phys. Chim. Sin., 2009,25(08): 1572-1580
329. CHEN Yuan, YUAN Zhe-Ming, ZHOU Wei, XIONG Xing-Yao.A Novel QSAR Model Based on Geostatistics and Support Vector Regression[J]. Acta Phys. Chim. Sin., 2009,25(08): 1587-1592
330. LI Ping, TAN Ning-Xin, RAO Han-Bing, LI Ze-Rong, Chen Yu-Zong.Classification Models for HERG Potassium Channel Inhibitors Based on the Support Vector Machine Approach[J]. Acta Phys. Chim. Sin., 2009,25(08): 1581-1586
331. WANG Chun-Guang, XING Yong-Heng, XIE Yan, LI Zhang-Peng, LI Jing, ZENG Xiao-Qing, GE Mao-Fa.Syntheses, Structures and Luminescent Properties of the Heterometallic Complexes [Ln2Zn2(2,5-pydc)5(H2O)2]·4H2O[J]. Acta Phys. Chim. Sin., 2009,25(08): 1545-1549
332. 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
333. 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
334. LV Wen, LV Wei, NIU Yan, LEI Xiao-Ping.HomologyModeling andMolecular Docking on Muscarinic M1 Receptor[J]. Acta Phys. Chim. Sin., 2009,25(07): 1259-1266
335. 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
336. FU Yi-Zheng, LIU Ya-Qing, LAN Yan-Hua.Molecular Dynamics Simulation on Compatibility of Hydroxyl-Terminated Polybutadiene/Plasticizer Blends[J]. Acta Phys. Chim. Sin., 2009,25(07): 1267-1272
337. SHI Jie-Hua, XIAO Ke-Ke, LV Yuan-Yuan.Host-Guest Interactions of β-Cyclodextrin with Enantiomers of Ethyl α-Chloropropionates[J]. Acta Phys. Chim. Sin., 2009,25(07): 1273-1278
338. JIANG Yu-Ren, XU Hui, CHEN Fang-Jun, MA Guan-Jun.Molecular Docking of the Acetylcholinesterase Inhibitor Corydaline and Virtual Screening of Open Ring Derivatives[J]. Acta Phys. Chim. Sin., 2009,25(07): 1379-1384
339. HUANG Xiao-Xuan, XU Xuan.Ir-Hg Interactions and the Nature of Redox Reactions in Ir(CO)Cla(Ph2Ppy)2HgClb(HgCl2)c (a, b=1, 2|c=0, 1)[J]. Acta Phys. Chim. Sin., 2009,25(07): 1362-1366
340. ZHONG Ai-Guo, WU Jun-Yong, YAN Hua, JIN Yan-Xian, DAI Guo-Liang, JIANG Hua-Jiang, PAN Fu-You, LIU Shu-Bin.Structure, UV-Vis Spectroscopy and Reactivity Properties of MelamineMetal(II) Complexes[J]. Acta Phys. Chim. Sin., 2009,25(07): 1367-1372
341. DENG Yi-Bin, HU Bing-Wen, ZHOU Ping.Solid-State NMR Studies of Structures and Molecular Motions for the Spidroin-Like Polymers[J]. Acta Phys. Chim. Sin., 2009,25(07): 1427-1433
342. GAO Fei-Xue, YANG Jun-Lin, LIU Ya-Jun.Progress in Chinese Theoretical Chemistry in 2008[J]. Acta Phys. Chim. Sin., 2009,25(06): 1244-1248
343. NIU Ji-Nan, QIANG Ying-Huai.Molecular Dynamics Simulation on Structure of Water Molecules in a Kaolinite-Water System[J]. Acta Phys. Chim. Sin., 2009,25(06): 1167-1172
344. SI Wei-Jiang, ZHUO Shu-Ping.Additivity of Group Contribution of Electron Correlation Energies in Linear Alkyl Fluorides[J]. Acta Phys. Chim. Sin., 2009,25(06): 1131-1135
345. WANG Fang-Bin, PENG Yong, FAN Mei-Yi, LIU You-Nian, HUANG Ke-Long.Synthesis of Glutathionyl Ferrocene and Its Interaction with Bovine Serum Albumin[J]. Acta Phys. Chim. Sin., 2009,25(06): 1125-1130
346. 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
347. ZHENG Neng-Wu, ZHANG Tian-Yi.Calculation of He Atom Ground-State Energy Using Double Generalized Laguerre Polynomial in the Weakest Bound Electron Potential Model Theory[J]. Acta Phys. Chim. Sin., 2009,25(06): 1093-1096
348. WANG Rong, JIANG Gang, MENG Da-Qiao, ZHU Zheng-He.Potentional Energy Functions and the First Vertical Ionization Potential of XOn+ (X=Ru, Rh, Pd|n=0, 1)[J]. Acta Phys. Chim. Sin., 2009,25(06): 1103-1106
349. SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu.Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Phys. Chim. Sin., 2009,25(06): 1053-1058
350. ZHANG Hai-Quan, ZHAO Li-Cheng, ZHAI Jing,, LIU Wen-Ke, LI Ying, ZHANG Shuai.Influence of Interchain and Self Intrachain Aggregations on Photoluminescence of a Poly-Phenylenevinylene Derivative[J]. Acta Phys. Chim. Sin., 2009,25(06): 1156-1160
351. 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
352. 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
353. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(05): 890-896
354. ZHANG Xiao-Yi, LIU Bin, HE Hong-Qiu, YANG Dong, WANG Cun-Xin.Human Immunodeficiency Virus Integrase Pharmacophore Model Derived from Diketoacids Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(05): 817-824
355. 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
356. 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
357. XU Hai, HE Feng, YANG Bing, ZHANG Hou-Yu, LIU Sui-Jun, GU Xin, LIU Dan-Dan, LIU Xiao-Dong, YU Jing-Sheng, MA Yu-Guang.Ground, Excited Structures and Photoelectronic Properties of Poly(p-phenylenevinylene) Oligomers with Biphenyl Bridge[J]. Acta Phys. Chim. Sin., 2009,25(05): 869-875
358. YANG Zhong-Zhi, LIU Yong-Jun.Calculation of the 9 Low-Energy Sructures of (H2O)11 Clusters Using the Accurate Ab Initio Method and the ABEEM/MM Model[J]. Acta Phys. Chim. Sin., 2009,25(05): 928-934
359. 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
360. NI Zhe-Ming, XU Qian, PAN Guo-Xiang, MAO Jiang-Hong.Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides[J]. Acta Phys. Chim. Sin., 2009,25(04): 792-805
361. LI Zhang-Peng, XING Yong-Heng, ZHANG Yuan-Hong, BAI Feng-Ying, ZENG Xiao-Qing, GE Mao-Fa.Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate[J]. Acta Phys. Chim. Sin., 2009,25(04): 741-746
362. MEI Hu, LIU Li, YANG Li, LI Jian, YAN Ning, WANG Qin.Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for AtomTypes[J]. Acta Phys. Chim. Sin., 2009,25(04): 747-751
363. 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
364. SUN Ni-Yue, LU Tao, CHEN Ya-Dong, HAO Lan-Hu, XU Yan, LI Rui-Jun.3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(04): 645-654
365. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J]. Acta Phys. Chim. Sin., 2009,25(04): 635-639
366. 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
367. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. Chim. Sin., 2009,25(04): 677-683
368. WU Xiao-Min, ZU Yuan-Gang, YANG Zhi-Wei, FU Yu-Jie, ZHOU Li-Jun, YANG Gang.Temperature-Controlled Molecular Dynamics Studies on the Folding Mechanism of the Tubulin Active Peptides[J]. Acta Phys. Chim. Sin., 2009,25(04): 773-782
369. CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. Chim. Sin., 2009,25(04): 783-791
370. CUI Wei, ZHANG Huai, JI Ming-Juan.Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(04): 668-676
371. ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung.Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Phys. Chim. Sin., 2009,25(03): 417-422
372. WAN Li-Hua, YA Ke-Feng, LI Xiao-Sen, FAN Shuan-Shi.Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor[J]. Acta Phys. Chim. Sin., 2009,25(03): 486-494
373. CHEN Cong, LI Wei-Zhong.Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions[J]. Acta Phys. Chim. Sin., 2009,25(03): 507-512
374. 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
375. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. Chim. Sin., 2009,25(03): 590-600
376. WU Ding-Hong, XU Xiao-Jie.Computational Simulation of Benefiting Qi and Activating Blood Mechanismof Traditional Chinese Medicine[J]. Acta Phys. Chim. Sin., 2009,25(03): 446-450
377. MA Miao-Rui, YANG Li-Juan, LIU Qian, LIU Hui, WEI Yu.Effect of Ferrihydrite Sub-microstructure on Its Reactivity[J]. Acta Phys. Chim. Sin., 2008,24(12): 2282-2286
378. ZHANG Jian-Po, ZHOU Xin, BAI Fu-Quan, ZHANG Hong-Xing.Structures and Spectroscopic Properties for a Series of [Os(II)(CO)3(tfa)(L)] (L=O^O, O^N, N^N) Complexes[J]. Acta Phys. Chim. Sin., 2008,24(12): 2243-2248
379. YAN Lin-Fang, HU Gui-Xiang, XU Jing, ZHAO Wen-Na, YU Qing-Sen.3D-QSAR Models on Cholesteryl Ester Transfer Protein Inhibitors[J]. Acta Phys. Chim. Sin., 2008,24(12): 2249-2256
380. CHEN Xin, LI Ying.Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Phys. Chim. Sin., 2008,24(12): 2229-2235
381. YAN Chao-Qun, WAN Hui, GUAN Guo-Feng.Prediction of Melting Points for 1,3-Disubstituent Imidazolium Ionic Liquids[J]. Acta Phys. Chim. Sin., 2008,24(12): 2198-2202
382. LIU Guo-Qi, LI Guo-Bao, LIAO Fu-Hui, LIN Jian-Hua.Synthesis, Structure and Thermal Property of [(n-C16H33)N(CH3)3]2[TiF6]·2H2O[J]. Acta Phys. Chim. Sin., 2008,24(11): 1945-1949
383. GE Gui-Xian, LUO You-Hua, ZHANG Jian-Wei.Cluster Structures and Electronic Properties of FMBen (FM=Fe, Co, Ni; n=1-12) Clusters[J]. Acta Phys. Chim. Sin., 2008,24(10): 1891-1896
384. LIANG Yun-Xiao, SHANG Zhen-Feng, XU Xiu-Fang, ZHAO Xue-Zhuang.Regioselectivity of 1,3-Butadiene Diels-Alder Cycloaddition to C59XH(X=N, B)[J]. Acta Phys. Chim. Sin., 2008,24(10): 1811-1816
385. WANG Zheng, LAI Bing, CAO Jie, LI Zhu, QU Li-Li, CAO Ao-Neng, LAI Lu-Hua.Hierarchical Unfolding of Mj HSP16.5[J]. Acta Phys. Chim. Sin., 2008,24(10): 1745-1750
386. LIU Yan-Zhi, HE Li-Hong, YUAN Kun, LV Ling-Ling, WANG Yun-Pu.Structures and Electronic Properties of HOCl…HCOCl Complexes[J]. Acta Phys. Chim. Sin., 2008,24(09): 1625-1630
387. WANG Wei, SHAO Shi-Qun, ZHOU Hui, TENG Qi-Wen.Molecular Recognition and Spectroscopic Properties of Cyclobis(paraquat-p-anthracene)[J]. Acta Phys. Chim. Sin., 2008,24(09): 1631-1636
388. ZHOU Tao, XU Can, ZHANG Xiao-Fang, CHENG Chuan, CHEN Liang, XU Ying.A Simple Theoretical Model for Ring and Nanotube Radial Breathing Mode[J]. Acta Phys. Chim. Sin., 2008,24(09): 1579-1583
389. HUANG Fei-Juan, DU Wei-Hong, WANG Bao-Huai.Solution Structure of Conomarphin, a Novel Conopeptide Containing D-Amino Acid at pH 5[J]. Acta Phys. Chim. Sin., 2008,24(09): 1558-1562
390. 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
391. ZHAO Xue-Zhuang; XU Xiu-Fang; SHANG Zhen-Feng; WANG Gui-Chang; LI Rui-Fang.Fuzzy Symmetry Characteristics of Propadine Molecule[J]. Acta Phys. Chim. Sin., 2008,24(05): 772-780
392. HE Yuan-Hang; HUI Ren-Jie; YI Yuan-Ping; SHUAI Zhi-Gang.Multiphoton Absorption in Expanded Porphyrins[J]. Acta Phys. Chim. Sin., 2008,24(04): 565-570
393. 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
394. 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
395. LUO Wen-Hua; MENG Da-Qiao; LI Gan; CHEN Hu-Chi.Electronic Structure and Formation Heat of Pu3Mand PuM3 (M=Ga, In, Sn and Ge) Compounds[J]. Acta Phys. Chim. Sin., 2008,24(03): 388-392
396. CHEN Si-Cong; WANG Yu; CHEN Jue-Xiao; TENG Qi-Wen.Electronic Structures and Fluorescent Spectra of 1,4-divinylphenyl-bridged Triphenylenes[J]. Acta Phys. Chim. Sin., 2008,24(02): 187-192
397. LIANG Xiao-Fei; WANG Han-Jie; TIAN Hui; LUO Hao; CHANG Jin.Syntheis, Structure and Properties of Novel Quaternized Carboxymethyl Chitosan with Drug Loading Capacity[J]. Acta Phys. Chim. Sin., 2008,24(02): 223-229
398. JIANG Jun; BIAN Jiang; LI Le-Min.Theoretical Assignments of the Optical Conductivity and Energy-loss Function Spectra of EuB6[J]. Acta Phys. Chim. Sin., 2008,24(01): 1-7
399. 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
400. 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
401. LI Qin-Yu; XU Xuan.Fe—Hg Interactions and 31P Chemical Shifts in [Fe(CO)3(PPh2R)2(HgCl2)] (R=pym, fur, py, thi)[J]. Acta Phys. Chim. Sin., 2007,23(12): 1875-1880
402. KONG Ren; XU Xue-Mei; CHEN Wei-Zu; WANG Cun-Xin; HU Li-Ming.Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Antagonists[J]. Acta Phys. Chim. Sin., 2007,23(09): 1325-1331
403. CHEN Fei-Wu.Numerical Study on the Size Consistency of the Multireference Perturbation Theory[J]. Acta Phys. Chim. Sin., 2007,23(09): 1360-1364
404. HUANG Qin; ZHUANG Yan; QIAO Xue-Bin; XU Xiao-Jie.Predicted Model of Aggregation of Molecules in Chinese Herbal Drugs by Support Vector Machines[J]. Acta Phys. Chim. Sin., 2007,23(08): 1141-1144
405. ZHENG Wen-Rui; FU Yao; LIU Lei; GUO Qing-Xiang.Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds[J]. Acta Phys. Chim. Sin., 2007,23(07): 1018-1024
406. 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
407. WEN Xiao-Yan; DENG Feng.Multinuclear Solid-state NMR Study on the CalciumIons Extracting Process of Layered Sodium Disilicate SKS-6[J]. Acta Phys. Chim. Sin., 2007,23(06): 867-872
408. 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
409. ZHOU Zhi-Hua; RUAN Jian-Ming; ZHOU Zhong-Cheng; ZOU Jian-Peng.Influence of Non-isothermal Melt Crystallization on the Thermal Behavior and Morphology of Poly-L-lactide[J]. Acta Phys. Chim. Sin., 2007,23(05): 647-650
410. YU De-Cai; CAO Wen-Juan; WU Hai-Yu; ZHAO Jian-Feng.Ionic Radius Scale of Establishing Synthesis Factor of Ionic Mass and Electricity[J]. Acta Phys. Chim. Sin., 2007,23(05): 683-687
411. YUAN Wei; LI He-Xian; WANG Ying; YANG Hai-Long; WANG Guo-Chang.Computer Simulation on Intermolecular Interaction of N-(1-naphthyl)-succinimide[J]. Acta Phys. Chim. Sin., 2007,23(05): 630-634
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