Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 0,Vol.>> Issue()>> 0-0     doi: 10.3866/PKU.WHXB201711271         中文摘要
Accepted manuscript
Ultra-High SO2 Capture by Anion-Functionalized Resins through Multiple-Site Adsorption
HE Xi1, LÜ Xiaoyu1, FAN Xi1, LIN Wenjun1, LI Haoran1,2, WANG Congmin1
1 ZJU-NHU United R & D Center, Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China;
2 College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, P. R. China
Full text: PDF (523KB) Export: BibTeX | EndNote (RIS) Supporting Info

The anion-functionalization strategy has been proposed and applied for the synthesis of macro-porous resins[IRA-900] [An], thus realizinganultra-high SO2 adsorption capacity (>10 mmol·g-1) at 101.3 kPa and 20℃. Compared withthe normal azole-based anion-functionalized resins, the poly(imidazolyl)borate anion-functionalized resin[IRA-900] [B(Im)4] exhibited an outstanding adsorption capacity at low SO2 partial pressures (10.62 mmol·g-1 at 20℃ and 10.13 kPa). From the results of the IR spectrum investigation and DFT calculations, the multiple-site adsorption mechanism was verified. On account of the unique tetrahedral configuration of[B(im)4], the conjugation and electronic communication between the electronegative nitrogen atoms were disrupted, making them behave as local reactive sites. Therefore, at least four electronegative nitrogen atoms could be provided by one[B(im)4] to react with SO2 without evident adsorption enthalpy deterioration(from -50.6 kJ·mol-1 to -37.2 kJ·mol-1) during the continuous SO2 capture;this was responsible for the ultra-high SO2 adsorption capacity achieved by[IRA-900] [B(Im)4] at low partial pressures. Moreover, the thermal stability and reversibility of[IRA-900] [B(Im)4] for SO2 capture and desorption were investigated. Six cycles where the adsorption was carried out at 20℃ and 10.13 kPa and the regeneration was performed at 70℃ demonstrated the adequate reversibility of[IRA-900] [B(Im)4] for SO2 capture, showing the resin's great potential for industrial desulfurization. Thus, the anion-functionalization strategy and multiple-site adsorption behavior provide new perspectives to realize effective SO2 capture from flue gas.



Keywords: Anion functionalized   Macro-porous resins   Poly (imidazolyl)borate anion   Multiple-site   SO2 capture  
Received: 2017-10-27 Accepted: 2017-11-23 Publication Date (Web): 2017-11-27
Corresponding Authors: WANG Congmin Email: chewcm@zju.edu.cn

Fund: The project was supported by the National Key Basic Research Program of China (973) (2015CB251401), National Natural Science Foundation of China (21176205, 21322602), Zhejiang Provincial Natural Science Foundation of China (LZ17B060001), and Fundamental Research Funds of the Central Universities.

Cite this article: HE Xi, LÜ Xiaoyu, FAN Xi, LIN Wenjun, LI Haoran, WANG Congmin. Ultra-High SO2 Capture by Anion-Functionalized Resins through Multiple-Site Adsorption[J]. Acta Phys. -Chim. Sin., 0, (): 0-0.    doi: 10.3866/PKU.WHXB201711271

(1) Ilutiu-Varvara, D. A.; Radulescu, D. Stud. Univ. Babes-Bol. Chem. 2013, 58 (2), 143.
(2) Wang, X. L.; Deng, J. P. Aer. Adv. Eng. Res. 2015, 39, 1207. doi: 10.2991/icadme-15.2015.222
(3) Lehmann, J.; Solomon, D.; Zhao, F. J.; McGrath, S. P. Environ. Sci. Technol. 2008, 42 (10), 3550. doi:10.1021/es702315g
(4) Saastamoinen, J. J. Ind. Eng. Chem. Res. 2007, 46 (22), 7308. doi: 10.1021/ie070567p
(5) Manovic, V.; Anthony, E. J. Fuel 2008, 87 (8-9), 1564. doi: 10.1016/j.fuel.2007.08.022
(6) Basinas, P.; Grammelis, P.; Grace, J. R.; Lim, C. J.; Skodras, G.; Sakellaropoulos, G. P. Green Energy Technol. 2010, 329. doi: 10.1007/978-1-4419-1017-2_20
(7) Wu, Y.; Chen, X. P.; Radosz, M.; Fan, M. H.; Dong, W.; Zhang, Z. L.; Yang, Z. Fuel 2014, 125, 50. doi:10.1016/j.fuel.2014.02.014
(8) Dong, R. F.; Lu, H. F.; Yu, Y. S.; Zhang, Z. X. Appl. Energ. 2012, 97, 185. doi:10.1016/j.apenergy.2011.12.039
(9) Woodis, T. C.; Cummings, J. M.; Hunter, G. B. Environ. Sci. Technol. 1973, 7 (9), 827. doi:10.1021/es60081a001
(10) Srivastava, R. K.; Jozewicz, W.; Singer, C. Environ. Prog. 2001, 20 (4), 219. doi:10.1002/ep.670200410
(11) Yang, D. Z.; Hou, M. Q.; Ning, H.; Zhang, J. L.; Ma, J.; Han, B. X. Phys. Chem. Chem. Phys. 2013, 15 (41), 18123. doi: 10.1002/cssc.201300224
(12) Heldebrant, D. J.; Koech, P. K.; Yonker, C. R. Energ. Environ. Sci. 2010, 3 (1), 111. doi:10.1039/b916550a
(13) Deng, R. P.; Jia, L. S.; Song, Q. Q.; Su, S.; Tian, Z. B. J. Hazard. Mater. 2012, 229, 398. doi:10.1016/j.jhazmat.2012.06.020
(14) Gurkan, B. E.; de la Fuente, J. C.; Mindrup, E. M.; Ficke, L. E.; Goodrich, B. F.; Price, E. A.; Schneider, W. F.; Brennecke, J. F. J. Am. Chem. Soc. 2010, 132 (7), 2116. doi:10.1021/ja909305t
(15) Srivastava, R. K.; Jozewicz, W. J. Air Waste. Manage. 2001, 51 (12), 1676. doi:10.1080/10473289.2001.10464387
(16) Slater, A. G.; Cooper, A. I. Science 2015, 348, 6238. doi: 10.1126/science.aaa8075
(17) Thomas, A. Angew. Chem. Int. Edit. 2010, 49 (45), 8328. doi: 10.1002/anie.201000167
(18) Drage, T. C.; Snape, C. E.; Stevens, L. A.; Wood, J.; Wang, J. W.; Cooper, A. I.; Dawson, R.; Guo, X.; Satterley, C.; Irons, R. J. Mater. Chem. 2012, 22 (7), 2815. doi:10.1039/c2jm12592g
(19) Dawson, R.; Cooper, A. I.; Adams, D. J. Polym. Int. 2013, 62 (3), 345. doi:10.1002/pi.4407
(20) Liao, P. Q.; Chen, H. Y.; Zhou, D. D.; Liu, S. Y.; He, C. T.; Rui, Z. B.; Ji, H. B.; Zhang, J. P.; Chen, X. M. Energ. Environ. Sci. 2015, 8 (3), 1011. doi:10.1039/c4ee02717e
(21) Cui, X. L.; Yang, Q. W.; Yang, L. F.; Krishna, R.; Zhang, Z. G.; Bao, Z. B.; Wu, H.; Ren, Q. L.; Zhou, W.; Chen, B. L.; et al. Adv. Mater. 2017, 29 (28), 1606929. doi: 10.1002/adma.201606929
(22) Yang, S. H.; Sun, J. L.; Ramirez-Cuesta, A. J.; Callear, S. K.; David, W. I. F.; Anderson, D. P.; Newby, R.; Blake, A. J.; Parker, J. E.; Tang, C. C.; et al. Nat. Chem. 2012, 4 (11), 887. doi: 10.1038/NCHEM.1457
(23) Savage, M.; Cheng, Y. G.; Easun, T. L.; Eyley, J. E.; Argent, S. P.; Warren, M. R.; Lewis, W.; Murray, C.; Tang, C. C.; Frogley, M. D.; et al. Adv. Mater. 2016, 28 (39), 8705. doi: 10.1002/adma.201602338
(24) Wu, W. Z.; Han, B. X.; Gao, H. X.; Liu, Z. M.; Jiang, T.; Huang, J. Angew. Chem. Int. Edit. 2004, 43 (18), 2415. doi: 10.1002/anie.200353437
(25) Zhang, S. J.; Sun, N.; He, X. Z.; Lu, X. M.; Zhang, X. P. J. Phys. Chem. Ref. Data 2006, 35 (4), 1475. doi:10.1063/1.2204959
(26) Lin, H.; Bai, P.; Guo, X. H. Asian J. Chem. 2014, 26 (9), 2501. doi: 10.14233/ajchem.2014.15800
(27) Yang, D. Z.; Hou, M. Q.; Ning, H.; Ma, J.; Kang, X. C.; Zhang, J. L.; Han, B. X. ChemSusChem 2013, 6 (7), 1191. doi: 10.1002/cssc.201300224
(28) Mondal, A.; Balasubramanian, S. J. Phys. Chem. B. 2016, 120 (19), 4457. doi:10.1021/acs.jpcb.6b02553
(29) Zeng, S. J.; Gao, H. S.; Zhang, X. C.; Dong, H. F.; Zhang, X. P.; Zhang, S. J. Chem. Eng. J. 2014, 251, 248. doi: 10.1016/j.cej.2014.04.040
(30) Cui, G. K.; Wang, C. M.; Zheng, J. J.; Guo, Y.; Luo, X. Y.; Li, H. R. Chem. Commun. 2012, 48 (20), 2633. doi:10.1039/c2cc16457d
(31) Chen, K. H.; Lin, W. J.; Yu, X. N.; Luo, X. Y.; Ding, F.; He, X.; Li, H. R.; Wang, C. M. AIChE J. 2015, 61 (6), 2028. doi: 10.1002/aic.14793
(32) Wang, C. M.; Cui, G. K.; Luo, X. Y.; Xu, Y. J.; Li, H. R.; Dai, S. J. Am. Chem. Soc. 2011, 133 (31), 11916. doi:10.1021/ja204808h
(33) Cui, G. K.; Lin, W. J.; Ding, F.; Luo, X. Y.; He, X.; Li, H. R.; Wang, C. M. Green Chem. 2014, 16 (3), 1211. doi: 10.1039/c3gc41458b
(34) Tang, H. R.; Lu, D. M. ChemPhysChem 2015, 16 (13), 2854. doi: 10.1002/cphc.201500369
(35) He, X.; Mei, K.; Dao, R. N.; Cai, J. S.; Lin, W. J.; Kong, X. Q.; Wang, C. M. AIChE J. 2017, 63 (7), 3008. doi: 10.1002/aic.15647
(36) Srinivasan, A.; Grutzeck, M. W. Environ. Sci. Technol. 1999, 33 (9), 1464. doi:10.1021/es9802091
(37) Alesi, W. R.; Kitchin, J. R. Ind. Eng. Chem. Res. 2012, 51 (19), 6907. doi:10.1021/ie300452c
(38) Lee, H. J.; Lee, K. I.; Kim, M.; Suh, Y. W.; Kim, H. S.; Lee, H. ACS Sustain. Chem. Eng. 2016, 4 (4), 2012. doi: 10.1021/acssuschemeng.5b01325
(39) Trofimenko, S. J. Am. Chem. Soc. 1967, 89 (13), 3170. doi: 10.1021/ja00989a017
(40) Becke, A. D. Phys. Rev. A 1988, 38 (6), 3098. doi: 10.1103/PhysRevA.38.3098
(41) Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37 (2), 785. doi: 10.1103/PhysRevB.37.785
(42) Becke, A. D. J. Chem. Phys. 1993, 98 (7), 5648. doi: 10.1063/1.464913
(43) Firaha, D. S.; Holloczki, O.; Kirchner, B. Angew. Chem. Int. Edit. 2015, 54 (27), 7805. doi:10.1002/anie.201502296
(44) Wang, C. M.; Luo, X. Y.; Luo, H. M.; Jiang, D. E.; Li, H. R.; Dai, S. Angew. Chem. Int. Edit. 2011, 50 (21), 4918. doi: 10.1002/anie.201008151
(45) Goeppert, A.; Meth, S.; Olah, G. A.; Prakash, S. G. K. Energy Environ. Sci. 2010, 3, 1949. doi:10.1039/C0EE00136H
(46) Qi, G. G.; Wang, Y. B.; Estevez, L.; Duan, X. N.; Anako, N.; Park, A. H. A.; Li, W.; Jones, C. W.; Giannelis, E. P. Energy Environ. Sci. 2011, 4 (2), 444. doi:10.1039/c0ee00213e
(47) Xiang, S. C.; Zhang, Z. J.; Zhao, C. G.; Hong, K. L.; Zhao, X. B.; Ding, D. R.; Xie, M. H.; Wu, C. D.; Das, M. C.; Gill, R.; et al. Nat. Commun. 2011, 2 (1), 1. doi:10.1038/ncomms1206
(48) Liao, P. Q.; Zhang, W. X.; Zhang, J. P.; Chen, X. M. Nat. Commun. 2015, 6, 8697. doi:10.1038/ncomms969

1. GUO Xiaohong, ZHOU Ying, SHI Lihong, ZHANG Yan, ZHANG Caihong, DONG Chuan, ZHANG Guomei, SHUANG Shaomin.Luminescence Emission of Copper Nanoclusters by Ethanol-induced Aggregation and Aluminum Ion-induced Aggregation[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
2. REN Xiuqing, LIN Xinzhang, FU Xuemei, LIU Chao, YAN Jinghui, HUANG Jiahui.Synthesis of High Yield Au21(SR)15 Nanoclusters[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
3. HE Xi, LÜ Xiaoyu, FAN Xi, LIN Wenjun, LI Haoran, WANG Congmin.Ultra-High SO2 Capture by Anion-Functionalized Resins through Multiple-Site Adsorption[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
4. NARAYANAM Nagaraju, CHINTAKRINDA Kalpana, FANG Weihui, ZHANG Lei, ZHANG Jian.Atomically Precise Zr-Oxo and Zr/Ti-Oxo Nanoclusters by Deep Eutectic-Solvothermal Synthesis[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
5. SONG Xue-Jiao, LIU Zhuang.Applications of Nanotechnology for Physical Stimulus-Responsive Cancer Therapies[J]. Acta Phys. -Chim. Sin., 2018,34(2): 123-139
6. LIU Changjiang, MA Hongwen, ZHANG Pan.Thermodynamics of the Hydrothermal Decomposition Reaction of Potassic Syenite with Zeolite Formation[J]. Acta Phys. -Chim. Sin., 2018,34(2): 168-176
7. WEI Bangzhi, GUO Zhiyong, WANG Fan, HUANG Aimin, MA Lin.Effects of Polyethyleneimine on the Conformation and Binding Capability of Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2018,34(2): 185-193
8. XIE An, WANG Zhi, WU Qiaoyu, CHENG Liping, LUO Genggeng, SUN Di.[Ag25(SC6H4Pri)18(dppp)6](CF3SO3)7·CH3CN (HSC6H4Pri =4-t-isopropylthiophenol, and dppp=1,3-bis(diphenyphosphino)propane) Cluster Containing a Sandwich-like Skeleton: Structural Characterization and Optical Properties[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
9. XU Wenwu, GAO Yi.Thiolate-Protected Hollow Gold Nanospheres[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
10. YU Donghai, RONG Chunying, LU Tian, DE PROFT Frank, LIU Shubin.Aromaticity Study of Benzene-Fused Fulvene Derivatives Using the Information-Theoretic Approach in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
11. ZHU Zunwei, YANG Qiaofeng, XU Zhenzhen, ZHAO Dongxia, FAN Hongjun, YANG Zhongzhi.Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
12. SUN Guodong, KANG Xi, JIN Shan, LI Xiaowu, HU Daqiao, WANG Shuxin, ZHU Manzhou.Synthesis and Structure Determination of Ag-Ni Alloy Nanocluster Ag4Ni2(SPhMe2)8 (SPhMe2=2,4-dimethylbenzenethiol)[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
13. ZHOU Yang, LI Zhimin, ZHENG Kai, LI Gao.Controlled Synthesis of Au36(SR)24 (SR=SPh, SC6H4CH3, SCH(CH3)Ph, and SC10H7) Nanoclusters[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
14. YAN Chaoxian, YANG Fan, WU Ruizhi, ZHOU Dagang, YANG Xing, ZHOU Panpan.Application of Natural Orbital Fukui Functions and Bonding Reactivity Descriptor in Understanding Bond Formation Mechanisms Underlying[2 + 4] and[4 + 2] Cycloadditions of o-thioquinones with 1,3-Dienes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
15. HAN Xue, YANG Jin, LIU Yingying, MA Jianfang.Syntheses and Luminescent Properties of Coordination Polymers Based on 1,2,4-Triazole-Substituted Resorcin[4]arene[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
16. XU Jiale, HU Lei, WANG Lu, DENG Jinxia, CHEN Jun, XING Xianran.Controllable Thermal Expansion and Crystal Structure of (Fe1-xNix)ZrF6 Solid Solutions[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
17. CAO Shi, ZENG Li-Li, XIE Jing, WAN Shi-Gang, Li Dan, ZHANG Hui.Supramolecular Helical Chirality of Schiff Base Copper(Ⅱ) Complexes and Their Chiroptical Spectroscopy[J]. Acta Phys. -Chim. Sin., 2017,33(12): 2480-2490
18. JIN Lu-Di, XU Jing-Jing, ZHANG Yong, YU Yue-Zhou, LIU Chang, ZHAO Dong-Ping, YE An-Pei.Raman Spectroscopic Analysis of Chondrocyte Dedifferentiation during in vitro Proliferation[J]. Acta Phys. -Chim. Sin., 2017,33(12): 2446-2453
19. YANG Li, ZHANG Guo-Ying, LIU Ying, ZHANG Tong-Lai.Theoretical and Experimental Studies on the Crystal Morphology of Transition-Metal Carbohydrazide Perchlorate Complexes[J]. Acta Phys. -Chim. Sin., 2017,33(12): 2463-2471
20. DING Xiaoqin, DING Junjie, LI Dayu, PAN Li, PEI Chengxin.Toxicity Prediction of Organoph Osphorus Chemical Reactivity Compounds Based on Conceptual DFT[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
21. SUN Jin, DING Zong-Ling, YU Yuan-Qin, LI Guang.Absorption Spectra of Azobenzene Molecules on Au Nanoparticle Surface[J]. Acta Phys. -Chim. Sin., 2017,33(11): 2199-2206
22. WANG Yi, JIA Nan-Fang, QI Sheng-Li, TIAN Guo-Feng, WU De-Zhen.Synthesis, Characterization and Memory Performance of Naphthalimides Containing Various Electron-Withdrawing Moieties[J]. Acta Phys. -Chim. Sin., 2017,33(11): 2227-2236
23. ZHU Jin-Xiao, LIU Xiao-Dong, XUE Min-Zhao, CHEN Chang-Xin.Phosphorene: Synthesis, Structure, Properties and Device Applications[J]. Acta Phys. -Chim. Sin., 2017,33(11): 2153-2172
24. ZHENG Ji, XING Li-Rui, LI Dan.Extreme Long and Extreme Short Cu-Cu Distances:Nature of Cuprophilicity and Luminescence Modification in Cu (I)-based Cyclic Trinuclear Complexes[J]. Acta Phys. -Chim. Sin., 2017,33(11): 2133-2140
25. WU Xuanjun, LI Lei, PENG Liang, WANG Yetong, CAI Weiquan.Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
26. YIN Fan-Hua, TAN Kai.Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
27. YE Bin, ZHANG Jian, GAO Cai, TANG Jing-Chun.Experimental and Theoretical Analysis of 1H NMR on Double-Carbon Alcohol Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2017,33(10): 1978-1988
28. JIN Ying-Chun, ZHENG Xu-Ming.UV Absorption and Resonance Raman Spectra of 2,4-Dithiouracil[J]. Acta Phys. -Chim. Sin., 2017,33(10): 1989-1997
29. LI Yan-Ting, LIU Xin-Min, TIAN Rui, DING Wu-Quan, XIU Wei-Ning, TANG Ling-Ling, ZHANG Jing, LI Hang.An Approach to Estimate the Activation Energy of Cation Exchange Adsorption[J]. Acta Phys. -Chim. Sin., 2017,33(10): 1998-2003
30. YIN Yue-Qi, JIANG Meng-Xu, LIU Chun-Guang.DFT Study of POM-Supported Single Atom Catalyst (M1/POM, M=Ni, Pd, Pt, Cu, Ag, Au, POM=[PW12O40]3-) for Activation of Nitrogen Molecules[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
31. LIU Fu-Feng, FAN Yu-Bo, LIU Zhen, BAI Shu.Molecular Mechanism Underlying Affinity Interactions between ZAβ3 and the Aβ16-40 Monomer[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1905-1914
32. YAN Hui-Jun, LI Biao, JIANG Ning, XIA Ding-Guo.First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li1-xNiO2-ySy[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1781-1788
33. WANG Xiu-Xiu, ZHAO Jian-Wei, YU Gang.Combined Effects of the Hole and Twin Boundary on the Deformation of Ag Nanowires: a Molecular Dynamics Simulation Study[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1773-1780
34. LI Zhong-Gao, LU Tian, GAO Heng, ZHANG Qing, LI Min-Jie, REN Wei, LU Wen-Cong.Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1789-1795
35. GUO Yun-Peng, FENG Jie, LI Wen-Ying.Effect of Ni Doping on Electron Transfer in Ni/MgO Catalysts[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1796-1802
36. LIU Yu-Yu, LI Jie-Wei, BO Yi-Fan, YANG Lei, ZHANG Xiao-Fei, XIE Ling-Hai, YI Ming-Dong, HUANG Wei.Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1803-1810
37. XU Wei-Yun, WANG Li-Li, MI Yi-Ming, ZHAO Xin-Xin.Effect of Adsorption of Fe Atoms on the Structure and Properties of WS2 Monolayer[J]. Acta Phys. -Chim. Sin., 2017,33(9): 1765-1772
38. LOU Zhang-Rong, LI Peng, HAN Ke-Li.Fluorescent Probes for Mitochondrial Reactive Oxygen Species in Biological Systems[J]. Acta Phys. -Chim. Sin., 2017,33(8): 1573-1588
39. Lü Dan-Hui, ZHU Dan-Cheng, JIN Chuan-Hong.Preferential Substitution of Selenium along the Grain Boundaries in Monolayer MoS2(1-x)Se2x Alloy[J]. Acta Phys. -Chim. Sin., 2017,33(8): 1514-1519
40. ZOU Jing-Xiang, SHEN Jun, XU En-Hua, FANG Tao, LI Shu-Hua.Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework[J]. Acta Phys. -Chim. Sin., 2017,33(7): 1277-1287
41. YIN Lu, LIANG Cheng, CHEN Ke-Xian, ZHAO Chen-Xuan, YAO Jia, Li Hao-Ran.Synthesis, Characterization, Spectroscopic Properties, and Luminescence Quenching Mechanism of a Pt(II) Complex Decorated with a π-Conjugated TEMPO-Terpyridine Ligand System[J]. Acta Phys. -Chim. Sin., 2017,33(7): 1390-1398
42. CAO Liao-Ran, ZHANG Chun-Yu, ZHANG Ding-Lin, CHU Hui-Ying, ZHANG Yue-Bin, LI Guo-Hui.Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules[J]. Acta Phys. -Chim. Sin., 2017,33(7): 1354-1365
43. HAN Bo, CHENG Han-Song.Nickel Family Metal Clusters for Catalytic Hydrogenation Processes[J]. Acta Phys. -Chim. Sin., 2017,33(7): 1310-1323
44. CHEN Fang, LIU Yuan-Yuan, WANG Jian-Long, Su Ning-Ning, LI Li-Jie, CHEN Hong-Chun.nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1140-1148
45. LIU Jin, MAI Jiang-Quan, LI Shi, REN Zhao-Hui, LI Ming, WU Meng-Jiao, WU Yong-Jun, LU Xin-Hui, LI Xiang, TIAN He, WANG Zong-Rong, HAN Gao-Rong.Perovskite Ferroelectric Nanoplates Induced a Highly Oriented Growth of P(VDF-TrFE) Films[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1261-1266
46. CAO Jing-Si, CHEN Fei-Wu.Fitting and Extrapolation of Configuration Interaction Energies in Complete Active Space[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1130-1139
47. HE Yu, WANG Yi-Bo.B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1149-1159
48. CHEN Yi-Jian, ZHOU Hong-Tao, GE Ji-Jiang, XU Gui-Ying.Aggregation Behavior of Double-Chained Anionic Surfactant 1-Cm-C9-SO3Na at Air/Liquid Interface: Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1214-1222
49. GUO Zi-Han, HU Zhu-Bin, SUN Zhen-Rong, SUN Hai-Tao.Density Functional Theory Studies on Ionization Energies, Electron Affinities, and Polarization Energies of Organic Semiconductors[J]. Acta Phys. -Chim. Sin., 2017,33(6): 1171-1180
50. HAN Lei, PENG Li, CAI Ling-Yun, ZHENG Xu-Ming, ZHANG Fu-Shan.CH2 Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2017,33(5): 1043-1050
51. LI Jiao, CHEN Zhong.First-Principles Study on the Electronic and Photocatalytic Properties of Ag3XO4 (X = P, As, V)[J]. Acta Phys. -Chim. Sin., 2017,33(5): 941-948
52. WANG Jun, WEI Zi-Dong.Recent Progress in Non-Precious Metal Catalysts for Oxygen Reduction Reaction[J]. Acta Phys. -Chim. Sin., 2017,33(5): 886-902
53. LI Ai-Jing, XIE Wei, WANG Ming, XU Si-Chuan.Molecular Dynamics of Dopamine to Transmit through Molecular Channels within D3R[J]. Acta Phys. -Chim. Sin., 2017,33(5): 927-940
54. ZHU Qian, CAO Chao-Tun, CAO Chen-Zhong.Extension and Application of Excited-State Constants of meta-Substituents[J]. Acta Phys. -Chim. Sin., 2017,33(4): 729-735
55. LI Ling-Ling, CHEN Ren, DAI Jian, SUN Ye, ZHANG Zuo-Liang, LI Xiao-Liang, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Benzene Methylation with Methanol over H-ZSM-5 Catalyst[J]. Acta Phys. -Chim. Sin., 2017,33(4): 769-779
56. ZHAO Yuan, CAO Ze-Xing.Global Simulations of Enzymatic Catalysis[J]. Acta Phys. -Chim. Sin., 2017,33(4): 691-708
57. WANG Xiao-Wen, LI Lei, WANG Chang-Sheng.A Scheme for Rapid Simulation of Anion-π Interactions Involving Halide Anions and Substituted Benzenes[J]. Acta Phys. -Chim. Sin., 2017,33(4): 755-762
58. DENG Ying-Chun, LIU Qing, HUANG Qiang.Molecular Docking of Human-Like Receptor to Hemagglutinins of Avian Influenza A Viruses[J]. Acta Phys. -Chim. Sin., 2017,33(3): 633-641
59. WANG Wei, TAN Kai.Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study[J]. Acta Phys. -Chim. Sin., 2017,33(3): 548-553
60. YANG Shao-Bin, LI Si-Nan, SHEN Ding, TANG Shu-Wei, SUN Wen, CHEN Yue-Hui.First-Principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects[J]. Acta Phys. -Chim. Sin., 2017,33(3): 520-529
61. ZHAO Shun-Sheng, LI Lan-Lan, LIU Xiang-Rong, DING Zuo-Cheng, YANG Zai-Wen.Crystal Structure, Thermal Decomposition and Interaction with CT-DNA of Three 2-Hydroxy-1-naphthaldehyde Acyl Hydrazones[J]. Acta Phys. -Chim. Sin., 2017,33(2): 356-363
62. WANG Quan-Jun, SUN Hong-Juan, PENG Tong-Jiang, FENG Ming-Zhu.Structure Development during the Cation Exchange Processes of Graphite Oxide[J]. Acta Phys. -Chim. Sin., 2017,33(2): 413-418
63. YU Hai-Yang, WANG Fang, LIU Qi-Chun, MA Qing-Yu, GU Zheng-Gui.Structure and Kinetics of Thermal Decomposition Mechanism of Novel Silk Fibroin Films[J]. Acta Phys. -Chim. Sin., 2017,33(2): 344-355
64. JIANG Ao-Ke, ZHAO Ya-Wen, LONG Zhong, ZHANG Lei, HU Yin, ZENG Rong-Guang, ZHANG Yan-Zhi, XIAO Hong, ZHU Kang-Wei, LIU Ke-Zhao.EXELFS Analysis of Lattice Structure of Uranium Dioxide[J]. Acta Phys. -Chim. Sin., 2017,33(2): 364-369
65. GAO Yi-Fen, ZHUANG Gui-Lin, BAI Jia-Qi, ZHONG Xing, WANG Jian-Guo.Temperature-Dependent Conductivity, Luminescence and Theoretical Calculations of a Novel Zn(II)-Based Metal-Organic Framework[J]. Acta Phys. -Chim. Sin., 2017,33(1): 242-248
66. HE Lan-Lan, GUO Yu, ZHAO Jian, JIANG Xin-Rui, YANG Zhong-Zhi, ZHAO Dong-Xia.Study on Coordination Microstructure andWater Exchange Reaction of Zn2+ Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσπ Polarizable Force Field[J]. Acta Phys. -Chim. Sin., 2016,32(12): 2921-2931
67. LI Gang, CHEN Min-Qiang, ZHAO Shi-Xiong, LI Peng-Wei, HU Jie, SANG Sheng-Bo, HOU Jing-Jing.Effect of Se Doping on the Electronic Band Structure and Optical Absorption Properties of Single Layer MoS2[J]. Acta Phys. -Chim. Sin., 2016,32(12): 2905-2912
68. WANG Xin, ZHANG Yu-Jin, WANG Chuan-Kui.Optical Properties and Responsive Mechanism of Carbazole-Based Two-Photon Fluorescent Probes for the Detection of Hypochlorite[J]. Acta Phys. -Chim. Sin., 2016,32(12): 2913-2920
69. JIANG Jun-Hui, QIAN Meng-Dan, XUE Ji-Long, XIA Sheng-Jie, NI Zhe-Ming, SHAO Meng-Meng.Comparison of Properties of In-Au(111) and Ir-Au(111) Alloy Surfaces, and Their Adsorption to Crotonaldehyde[J]. Acta Phys. -Chim. Sin., 2016,32(12): 2932-2940
70. LIN Feng, FU Xin-Mei, WANG Chao, JIANG Si-Yu, WANG Jing-Hui, ZHANG Shu-Wei, YANG Ling, LI Yan.QSAR, Molecular Docking and Molecular Dynamics of 3C-like Protease Inhibitors[J]. Acta Phys. -Chim. Sin., 2016,32(11): 2693-2708
71. XU Shi-Wen, LIN Dong-Qiang, YAO Shan-Jing.Molecular Simulations on Dynamic Binding of Ibuprofen onto Site II of Human Serum Albumin: One Potential Way Analysis[J]. Acta Phys. -Chim. Sin., 2016,32(11): 2811-2818
72. HE Yu, WANG Yi-Bo.An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions[J]. Acta Phys. -Chim. Sin., 2016,32(11): 2709-2716
73. LUO Qi-Yao, WANG Zi-Yun, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Improved Docking-Based Virtual Screening Using the Score Correction Strategy for Specific Endothelial Lipase Inhibitors Identification[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2606-2619
74. JIANG Tao, TIAN Jie, WANG Ning, PENG Shu-Ming, LI Mei, HANWei, ZHANG Mi-Lin.Electrochemical Behavior of La(III) in Molten LiCl-KCl-LaCl3[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2531-2537
75. SHEN Hong-Chen, DING Ji-Yong, LI Li, LIU Fu-Feng.Effect of Y220C Mutant on the Conformational Transition of p53C Probed by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2620-2627
76. LU Xiang, CHEN Xun, WANG Ya-Shun, TAN Yuan-Yuan, GAOMU Zi-Yuan.Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2523-2530
77. PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian.Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2495-2502
78. ZHAO Cai-Bin, GE Hong-Guang, ZHANG Qiang, JIN Ling-Xia, WANGWen-Liang, YIN Shi-Wei.Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC61BM System[J]. Acta Phys. -Chim. Sin., 2016,32(10): 2503-2510
79. DENG Yu-Ling, YU Lu, HUANG Qiang.A Multi-Target Docking System of Human Kinome[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2355-2363
80. JIN Cheng-Wei, WANG Ye, XU Su-Ling, ZHANG Jian-Jun.Synthesis, Crystal Structures and Thermochemical Properties of Ternary Rare Earth Complexes Based on 3,4-Diethoxybenzoic Acid and 2,2'-Bipyridine[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2232-2240
81. WANG Yun-He, QIN Yuan, YAO Man, WANG Xu-Dong, LI Shu-Ying, WANG Dong, CHEN Ting.Molecular Dynamics Simulation of a Chiral Self-Assembled Structure of a BIC and HA System on a HOPG Surface Driven by Hydrogen Bonds[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2255-2263
82. SUN Hai-Tao, ZHONG Cheng, SUN Zhen-Rong.Recent Advances in the Optimally “Tuned” Range-Separated Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2197-2208
83. JIANG Tao, TIAN Jie, WANG Ning, PENG Shu-Ming, LI Mei, HAN Wei, ZHANG Mi-Lin.Preparation of Mg-Zr Alloys in KCl-MgCl2-K2ZrF6-ZrO2 Molten System[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2301-2308
84. GUO Dong, SONG Jia-Xi, LI Dan, CHEN Jia-Mei, LIN Li-Rong, LU Tong-Bu, ZHANG Hui.Determination and Correlation of the Absolute Configurations of Chiral Nimodipine[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2241-2254
85. LI Kui, ZHAO Yao-Lin, DENG Jia, HE Chao-Hui, DING Shu-Jiang, SHI Wei-Qun.Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study[J]. Acta Phys. -Chim. Sin., 2016,32(9): 2264-2270
86. WU Yang, YUE Li-Li, LIU Qiao-Zhen, WANG Xia.A Theoretical Study of the Thermodynamic Properties of Imidazolium Acetate Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1960-1966
87. CHEN Hua-Bin, ZHANG Xiao-Hui, GONG Li-Zhen, HE Jing, XU Xuan, XU Zhi-Guang, LIU Hai-Yang.Effect of β-Substituents on the Electronic Absorption Spectra of Manganese(V)-oxo Corrole Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1983-1989
88. ZHANG Fan, YAO Ming-Fa.Three-Dimensional Direct Numerical Simulation of Partially Premixed Combustion in Engine-Related Conditions[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1941-1949
89. WENG Xiao-Long, WANG Yan, JIA Chun-Yang, WAN Zhong-Quan, CHEN Xi-Ming, YAO Xiao-Jun.Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers[J]. Acta Phys. -Chim. Sin., 2016,32(8): 1990-1998
90. ZHAO Yan, AO Yin-Yong, CHEN Jian, SONG Hong-Tao, HUANG Wei, PENG Jing.Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li+-Crown Ether Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1681-1690
91. MAI Jun-Lin, SUN De-Lin, QUAN Xue-Bo, LI Li-Bo, ZHOU Jian.Mesoscopic Structure of Nafion-Ionic Liquid Membrane Using Dissipative Particle Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1649-1657
92. GU Yong-Bing, CAI Qiu-Xia, CHEN Xian-Lang, ZHUANG Zhen-Zhan, ZHOU Hu, ZHUANG Gui-Lin, ZHONG Xing, MEI Dong-Hai, WANG Jian-Guo.Theoretical Insights into Role of Interface for CO Oxidation on Inverse Al2O3/Au(111) Catalysts[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1674-1680
93. WANG Juan, LI Shi-Kun, ZHAO Zhen-Chao, ZHOU Dan-Hong, LU An-Hui, ZHANG Wei-Ping.Density Functional Theory Study of CO2 Adsorption in Amine-Functionalized Carbonaceous Materials[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1666-1673
94. CAO Jing-Si, WEI Mei-Ju, CHEN Fei-Wu.Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1639-1648
95. LI Yuan-Yuan, ZHAO Xin-Xin, MI Yi-Ming, SUN Gai-Li, WU Jian-Bao, WANG Li-Li.Effect of Y on the Properties of Graphene for Hydrogen Storage[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1658-1665
96. ZHANG Bao-Hong, HU Guo-Sheng, ZHU Deng-Sen, WANG Wen-Ji, GONG Ge-Hui, DU Wei-Hong.Inhibition of Prion Amyloid Peptide Fibril Formation by Peroxovanadium Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1810-1818
97. XU Shi-Wen, LIN Dong-Qiang, YAO Shan-Jing.Evaluation of Molecular Binding Modes on Site II of Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2016,32(7): 1819-1828
98. JIA Xiao-Fang, ZHANG Cong-Jie.A Theoretical Investigation of the Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1434-1438
99. HE Tian, YUE Ke-Fen, CHEN San-Ping, ZHOU Chun-Sheng, YAN Ni.Synthesis, Structure and Thermodynamics/Kinetics Analysis of Three Different Interpenetrating Zinc(II) Coordination Architectures[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1397-1403
100. LU Xiao-Qing, ZHAO Zi-Gang, LI Ke, WEI Shu-Xian, QU Yuan-Yuan, NIU Yong-Qiang, LIU Xue-Feng.First-Principles Investigation of the Structural and Photoelectronic Properties of CH3NH3PbxSn1-xI3 Mixed Perovskites[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1439-1445
101. XIE Fang, ZHANG Xing-Tang, FAN Zhi-Qiang, ZHANG Xiao-Jiao, YU Ji-Hai, XU Hua, CHU Yu-Fang.Effect of Rotation on the Electronic Transport Properties of a Molecular Device[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1453-1459
102. LI Song, LIU Fu-Feng, YU Lin-Ling, ZHAO Yan-Jiao, DONG Xiao-Yan.Dual Effect of Thioflavin T on the Nucleation Kinetics of Amyloid β-Protein 40[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1391-1396
103. YIN Hai-Feng.Plasmon Excitations in Silicene Quantum Dot Dimers[J]. Acta Phys. -Chim. Sin., 2016,32(6): 1446-1452
104. YUAN Jun-Sheng, LIU Zi-Yu, LI Fei, LI Shen-Yu.Study of the Hydrated Structure of KCl and NaCl Mixed Solutions Using X-ray Diffraction and Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1143-1150
105. WU Shao-Gui, FENG Dan.Free Energy Calculation for Base Pair Dissociation in a DNA Duplex[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1282-1288
106. LIU Zi-Yu, LIAO Qi, JIN Zhi-Qiang, ZHANG Lei, ZHANG Lu.Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1168-1174
107. ZHAO Jun-Feng, SUN Xiao-Li, HUANG Xu-Ri, LI Ji-Lai.A Theoretical Study on the Reactivity and Charge Effect of PtRu Clusters toward Methanol Activation[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1175-1182
108. CAI Kai-Cong, ZHENG Xuan, LIU Ya-Nan, LIU Shan-Hong, DU Fen-Fen.Correlation between Amide-I Spectra and Structural Features of Glycine Dipeptide[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1289-1296
109. ZUO Hui-Wen, LU Chun-Hai, REN Yu-Rong, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai.Pt4 Clusters Supported on Monolayer Graphitic Carbon Nitride Sheets for Oxygen Adsorption: A First-Principles Study[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1183-1190
110. CAO Hong-Yu, GAO Ling-Xing, TANG Qian, SU Jin-Hong, ZHENG Xue-Fang.Mechanism of Oxymyoglobin Oxidation Reaction Induced by Ultraviolet Light[J]. Acta Phys. -Chim. Sin., 2016,32(4): 872-878
111. HU Shu, GAI Bao-Dong, CAO Zhan-Li, GUO Jing-Wei, WANG Fan.Experimental and Theoretical Evaluation of the Absorption Coefficients of Excimer Pairs of Sodium with Noble Gases and Alkanes[J]. Acta Phys. -Chim. Sin., 2016,32(4): 848-854
112. LIU Jian-Hong, Lü Cun-Qin, JIN Chun, WANG Gui-Chang.First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces[J]. Acta Phys. -Chim. Sin., 2016,32(4): 950-960
113. ZOU Jing, FAN Zhi-Lin, JIANG Li-Sha, ZHOU Dan-Hong.Theoretical Study of the Solvent Adsorption on Ti-Peroxo Active Center in Ti-MWW Zeolite[J]. Acta Phys. -Chim. Sin., 2016,32(4): 935-942
114. LIU Xue-Sen, LEI Dan, GAN Li-Hua.Structures and Properties of Endohedral Metallofullerene Sc2S@C86[J]. Acta Phys. -Chim. Sin., 2016,32(4): 929-934
115. SONG Xiu-Neng, WANG Guang-Wei, CHANG Yan, MA Yong, WANG Chuan-Kui.Theoretical Study on X-Ray Spectroscopy of 1,1,2,3,4,5-Hexaphenylsilole[J]. Acta Phys. -Chim. Sin., 2016,32(4): 943-949
116. HU Ai-Bin, PAN Zhi-Quan, CHENG Qing-Rong, ZHOU Hong.Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2,6-Bis(2-benzimidazolyl)pyridine[J]. Acta Phys. -Chim. Sin., 2016,32(3): 665-670
117. XIANG Jun-Feng, YI Ping-Gui, REN Zhi-Yong, YU Xian-Yong, CHEN Jian, LIU Wu, LI Tao-Mei.Effect of Supra-Molecular Interaction on the Intramolecular Proton Transfer of 2-(2-Aminophenyl)benzothiazole[J]. Acta Phys. -Chim. Sin., 2016,32(3): 624-630
118. KONG Ling-Ming, ZHU Bao-Lin, PANG Xian-Yong, WANG Gui-Chang.First-Principles Study on TiO2-B with Oxygen Vacancies as a Negative Material of Rechargeable Lithium-Ion Batteries[J]. Acta Phys. -Chim. Sin., 2016,32(3): 656-664
119. WANG Yue-Hong, LI Xiao-Yan, ZENG Yan-Li, MENG Ling-Peng, ZHANG Xue-Ying.Topological Analyses of Electron Density on π-hole Pnicogen Bonds in PO2X…PX3/PH2X (X = F, Cl, Br, CH3, NH2) Complexes[J]. Acta Phys. -Chim. Sin., 2016,32(3): 671-682
120. GAO Sha, LAN Wen-Bo, LIN Ying-Wu, LIAO Li-Fu, NIE Chang-Ming.Molecular Recognition of α,β-Unsaturated Carbonyl Compounds and Chiral Guests by Uranyl-Salophen Receptors[J]. Acta Phys. -Chim. Sin., 2016,32(3): 683-690
121. JIANG Tao, WANG Ning, CHENG Chang-Ming, PENG Shu-Ming, YAN Liu-Ming.Molecular Dynamics Simulation on the Structure and Thermodynamics of Molten LiCl-KCl-CeCl3[J]. Acta Phys. -Chim. Sin., 2016,32(3): 647-655
122. ZHAN Xuan, ZHAO Fang, ZHANG Lei, LÜ Biao-Biao PENG Su-Hong, YING Xiao, WANG Hui, LIU Hai-Yang.Influence of Halogenated Benzene Solvents on the Photophysical Properties of Gallium Corroles: the External Heavy Atom Effect[J]. Acta Phys. -Chim. Sin., 2016,32(3): 771-779
123. WANG Yan-Juan, SUN Jia-Yao, FENG Rui-Jiang, ZHANG Jian.Preparation of Ternary Metal Sulfide/g-C3N4 Heterojunction Catalysts and Their Photocatalytic Activity under Visible Light[J]. Acta Phys. -Chim. Sin., 2016,32(3): 728-736
124. LIU Zhi-Hong, FAN Cheng-Cheng, ZHANG Tian-Tian, JI Xian-Jing, CHEN Sheng-Hui, SUN Shuang-Qing, HU Song-Qing.Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations[J]. Acta Phys. -Chim. Sin., 2016,32(2): 445-452
125. XU Zheng-Xia, YANG Ji-Tao, LIU Kang, GUO Xiao-Qiang.Shape Evolution Behavior of Anatase Titania Nanocrystals via the Solvothermal Method[J]. Acta Phys. -Chim. Sin., 2016,32(2): 581-588
126. CUI Da-Chao, REN Wei-Tong, LI Wen-Fei, WANG Wei.Metadynamics Simulations of Mg2+ Transfer in the Late Stage of the Adenylate Kinase Catalytic Cycle[J]. Acta Phys. -Chim. Sin., 2016,32(2): 429-435
127. LI Shao-Ren, LU Xiao-Qing, ZHU Hou-Yu, GUO Wen-Yue.Mechanism of C―N Bond Cleavage in Aniline on MoP(001) Surface[J]. Acta Phys. -Chim. Sin., 2016,32(2): 465-473
128. LIU Jie-Xiang, REN Ji-Hui, ZHAO Qiao, SHI Ting-Jing, LIU Zhi-Fang, LUO Zhao, ZHANG Xiao-Guang.Preparation and Characterization of Chlorpyrifos/Cyclodextrin Complex Intercalation into ZnAl-Layered Double Hydroxide[J]. Acta Phys. -Chim. Sin., 2016,32(2): 558-564
129. MENG Xian-Mei, ZHANG Shao-Long, ZHANG Qing-Gang .Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2016,32(2): 436-444
130. BIAN Gao-Feng, HUANG Hua, ZHAN Ling-Ling, Lü Xiao-Jing, CAO Feng, ZHANG Cheng, ZHANG Yu-Jian.Reversible Piezochromism and Protonation Stimuli-Response of (Z)-2-Cyano-3-(3,4-dimethoxyphenyl)acrylamide[J]. Acta Phys. -Chim. Sin., 2016,32(2): 589-594
131. WANG Jun, LI Li, WEI Zi-Dong.Density Functional Theory Study of Oxygen Reduction Reaction on Different Types of N-Doped Graphene[J]. Acta Phys. -Chim. Sin., 2016,32(1): 321-328
132. YE Chuan-Xiang, MA Hui-Li, LIANG Wan-Zhen.Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation[J]. Acta Phys. -Chim. Sin., 2016,32(1): 301-312
133. LIU Shu-Bin.Information-Theoretic Approach in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 2016,32(1): 98-118
134. ZHENG Dong, YUAN Xiang-Ai, MA Jing.Rationalization of pH-Dependent Absorption Spectrum of o-Methyl Red in Aqueous Solutions: TD-DFT Calculation and Experiment Study[J]. Acta Phys. -Chim. Sin., 2016,32(1): 290-300
135. SU Neil-Qiang, CHEN Jun, XU Xin, ZHANG Dong-H..Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces[J]. Acta Phys. -Chim. Sin., 2016,32(1): 119-130
136. CHEN Jin-Feng, HU Qian-Ku, ZHOU Ai-Guo, SUN Dan-Dan.Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2278-2284
137. ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin.Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2395-2404
138. WANG Tai-Yang, ZOU Chang-Jun, LI Dai-Xi, CHEN Zheng-Long, LIU Yuan, LI Xiao-Ke, LI Ming.Theoretical Investigation on Cyclodextrin Inclusion Complexes with Organic Phosphoric Acid as Corrosion Inhibitor[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2294-2302
139. YANG Wei, LI Xiao-Lei, WANG Chang-Sheng.Dependence of the Many-Body Interaction Strength in Water Clusters (H2O)n on the Water-Water Distance[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2285-2293
140. YANG Wen-Jing, ZHANG Yu-Jin, WANG Chuan-Kui.Optical Properties and Responsive Mechanism of 4-Amino-1,8-Naphthalimide-Based Two-Photon Fluorescent Probe for Sensing Hydrogen Sulfide[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2303-2309
141. ZHONG Jing-Rong, SHAO Lang, YU Chun-Rong, REN Yi-Ming.in-situ FT-IR Study of Hydrolyzation Reaction at Ambient Temperature and Thermal Transformation Behaviors of UF4/KBr in Air[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2251-2258
142. FENG Qiu-Xia, YU Peng, WANG Jing, LI Xiao-Gan.Preparation of Y-Doped ZnO Nanofibers and Sensing Mechanism of the Gas Sensors[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2405-2412
143. ZHANG Hui, ZENG Li-Li, WANG Yue-Kui, CAO Shi, GUO Dong, LI Dan, FANG Xue-Ming, LIN Li-Rong.Correlation between ECD Spectra and the Absolute Configurations of Chiral Salen-Ni(Ⅱ) Complexes: a Fingerprint Role of the First ECD Band in the Visible Region[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2229-2250
144. FAN Zhi-Hui, CHEN Fei-Wu.Computation of Electron Affinities with the Second Order Multireference Perturbation Theory[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2064-2076
145. DAI Wei, CHEN Liu-Yang, ZHENG Li-Min, YANG Ming-Hui.Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H3[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2077-2082
146. WANG Kun, LIU Juan-Fang, CHEN Qing-Hua.Molecular Dynamics Simulation of Pd Clusters Deposited on Pd/Ag Substrates[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2091-2098
147. LIU Shu-Bin, RONG Chun-Ying, WU Ze-Min, LU Tian.Rényi Entropy, Tsallis Entropy and Onicescu Information Energy in Density Functional Reactivity Theory[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2057-2063
148. LI Jing, CHEN Li-Zhen, WANG Jian-Long, LAN Guan-Chao, HOU Huan, LI Man.Crystal Structure and Thermal Decomposition Kinetics of Byproduct of Synthesis of RDX: 3,5-Dinitro-1-oxygen-3,5-diazacyclohexane[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2049-2056
149. SHAO Yan, OUYANG Fang-Ping, PENG Sheng-Lin, LIU Qi, JIA Zhi-An, ZOU Hui.First-Principles Calculations of Electronic Properties of Defective Armchair MoS2 Nanoribbons[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2083-2090
150. LIU Hai-Chun, LU Shuai, RAN Ting, ZHANG Yan-Min, XU Jin-Xing, XIONG Xiao, XU An-Yang, LU Tao, CHEN Ya-Dong.Accurate Activity Predictions of B-Raf Type II Inhibitors via Molecular Docking and QSAR Methods[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2191-2206
151. SUN Yin-Lu, GAO Ya-Jun, SUN Qian, ZHAO Jian-Wei.Simulation of Tensile Deformation of Twin Silver Nanowires Based on Molecular Dynamics[J]. Acta Phys. -Chim. Sin., 2015,31(10): 1880-1887
152. DENG Shu-Fen, HUANG Wei, ZHANG Ji-Fang, LIN Ling, HE Jia-Wei, BIAN Xun-Tao, CHEN Wen-Kai, SUN Jian-Jun.Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(10): 1872-1879
153. CUI Ying-Na, YIN Jing-Mei, JIA Ying-Ping, LI Shen-Min.Experimental and Density Functional Theoretical Studies on the Spectra of N,N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1647-1654
154. CHEN Rong, ZHOU Wo-Hua, WU Zi-Wen, XU Xuan, XU Zhi-Guang.Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni3(L)4(NCS)2] (L = dpa-, mpta-, mdpa-, mppa-)[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1683-1689
155. WANG Zhi-Gang, ZENG Xiang-Ming, ZHANG Yang, HUANG Rao, WEN Yu-Hua.First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1677-1682
156. LI Wei, ZHANG Jing, QI Chuan-Song.Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1690-1698
157. WANG Xiao-Feng, ZUO Guo-Fang, LI Zhi-Feng, LI Hui-Xue.Theoretical Study of the Phosphorescence Spectrum of Tris(2-phenylpyridine)iridium Using the Displaced Harmonic Oscillator Model[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1667-1676
158. ZENG Xiao-Lan, WANG Yan.Mechanism and Regioselectivity of Addition Reactions of CH3OH to Germasilenes[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1699-1707
159. HE Bing, LUO Yong, LI Bing-Ke, XUE Ying, YU Luo-Ting, QIU Xiao-Long, YANG Teng-Kuei.Predicting and Virtually Screening Breast Cancer Targeting Protein HEC1 Inhibitors by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1795-1802
160. WU Shao-Gui, GAO Xiao-Tong, LI Quan, LIAO Jie, XU Cheng-Gang.F1-ATPase Stabilizes and Positions Adenosine Triphosphate Revealed by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1803-1809
161. BAI Mei-Lin, WANG Ming-Lang, HOU Shi-Min.Theoretical Investigation of the Transition Voltages of Cu-Vacuum-Cu Tunneling Junctions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1474-1482
162. HOU Li-Mei, WEN Zhi, LI Yin-Xiang, HU Hua-You, KAN Yu-He, SU Zhong-Min.Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1504-1512
163. MA Yong, WANG Guang-Wei, SUN Shao-Tao, SONG Xiu-Neng.First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1483-1488
164. ZENG Ling-Xiao, LI Xin-Ran, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Comparison of the Selectivity of Human Adenosine Receptor Antagonists Based on Structure and Pharmacophore Features[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1584-1596
165. ZHAO Meng-Yao, YANG Xue-Ping, YANG Xiao-Ning.Molecular Dynamics Simulation of Water Molecules in Confined Slit Pores of Graphene[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1489-1498
166. ZHANG Qiang, CHENG Cheng, ZHANG Xia, ZHAO Dong-Xia.Jump Rotational Mechanism of Ammonium Ion in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1461-1467
167. CHEN Fei-Wu, LU Tian, WU Zhao.Surface Absorption of a Solution at Equilibrium[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1499-1503
168. YANG Fan, YU Peng-Yun, ZHAO Juan, ZHAO Yan, WANG Jian-Ping.Intermolecular Hydrogen Bonding Structural Dynamics in Ethylene Glycol by Femtosecond Nonlinear Infrared Spectroscopy[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1275-1282
169. LIU Yi-Liang, HUA Ya-Wen, JIANG Gang, CHEN Jun.A Dramatic Influence of Ti Atom on the Electronic Structures of (Al16Ti)n± (n=0?3) Ionic Clusters and Their Interaction with H2O Molecules[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1315-1322
170. DING Wan-Jian, FANG Wei-Hai, CHAI Zhi-Fang, WANG Dong-Qi.Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1283-1301
171. YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu.First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1302-1308
172. HUA Shu-Gui, JIN Hao, OUYANG Yong-Zhong.Contribution of Non-Covalent Interactions to the Gas-Phase Stability of the Double-Helix of B-DNA: A Density Functional Theory Study with GEBF Approach[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1309-1314
173. DING Dan-Dan, XU Xuan, WU Zi-Wen, ZHOU Wo-Hua, CHEN Rong, XU Zhi-Guang.Coordination Structures of Metal String Complexes (n, m)[Cr3(PhPyF)4Cl2](n=2, 3, 4; m=2, 1, 0) and Relationship with External Electric Field[J]. Acta Phys. -Chim. Sin., 2015,31(7): 1323-1330
174. BIAN Jiang-Yu, YUE Shu-Mei, ZHANG Min, ZHANG Jing-Ping.Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1086-1092
175. LI Min-Jie, DIAO Ling, KOU Li, LI Zhong-Gao, LU Wen-Cong.Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1007-1014
176. TU Zhe-Yan, WANG Wen-Liang.Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1054-1058
177. WANG Li, JI Shan, CHEN Qi-Bin, LIU Hong-Lai.Structural Transition of Poly(L-lactic acid) Film Induced by Compression at Air/Water Interface[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1162-1168
178. ZHAO Jun-Feng, SUN Xiao-Li, LI Ji-Lai, HUANG Xu-Ri.Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1077-1085
179. ZHANG Xiao-Hui, XU Zhi-Guang, GONG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang.Stability of trans-Dioxo Manganese(V) Corrole Complex[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1069-1076
180. WANG Ying, YI Hai-Bo, LI Hui-Ji, DAI Qian, CAO Zhi-Wei, LU Yang.Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1035-1044
181. PAN Jia-Ye.Thermodynamic Calculations for UO2 Powder Fabrication by a Dry Conversion Process[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 19-24
182. ZHANG Hong-Liang, SHI Li-Qun, SU Ran-Ran, ZHANG Hai-Bin, CHEN De-Min.Behavior of He in Zr-Co Films[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 106-110
183. QI Qiang, HUANG Mengbing, ZHANG Hai-Bin, SHI Li-Qun.Investigation of Helium Diffusion Behavior in Ti3SiC2 by 3He (d, p) 4He Nuclear Reaction[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 54-58
184. AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng.Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 3-13
185. LI Ru-Song, HE Bin, LI Gang, XU Peng, LU Xin-Cheng, WANG Fei.An Electronic Structure Calculation for 5f States of δ Phase Plutonium Based on the Density Functional Theory Method[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 75-80
186. CHEN Zhi-Lei, ZHANG Yong-Bin, HU Yin, LUO Li-Zhu, LIU Ke-Zhao.Influence on Surface Morphology of Uranium by Modification of Pulsed Laser Nitriding[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 111-116
187. FU Zhong-Hua, LONG Kai-Ming, LIU Xue-Mei, HAN Jun, TANG Lei.Analysis of Trace Thorium in Uranium Sample Using Isotope Dilution Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 14-18
188. ZHONG Jing-Rong, SHAO Lang, YU Chun-Rong, REN Yi-Ming.Study of Thermal Chemical Reactio[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 25-31
189. HUANG Jun, REN Qing-Bo, XU Gang, LIU Xun, MENG Da-Qiao.Numerical Optimization of Redistribution of Solute in Plutonium Metal during Zone Refining[J]. Acta Phys. -Chim. Sin., 2015,31(Suppl): 69-74
190. WANG Ruo-Xi, ZHANG Dong-Ju, LIU Cheng-Bu.Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2015,31(5): 877-884
191. REN Qing-Hua, SHEN Xiao-Yan.Reaction Mechanism for the Iron-Catalyzed Biaryl Cross-Coupling of Aryl Grignard Reagents[J]. Acta Phys. -Chim. Sin., 2015,31(5): 852-858
192. BAO Jin-Xiao, WANG Xiao-Xia, WU Tong-Wei, JIA Gui-Xiao, ZHANG Yong-Fan.Stability of Doped C50 and C70 Based on Curvature and Electronic Structures[J]. Acta Phys. -Chim. Sin., 2015,31(5): 899-904
193. LI Hui-Xue, ZUO Guo-Fang, LI Zhi-Feng, WANG Xiao-Feng, ZHENG Ren-Hui.Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material[J]. Acta Phys. -Chim. Sin., 2015,31(5): 866-876
194. XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang.Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(5): 885-892
195. QIAN Hai-Cheng, KANWAL Shahid, JIA Qing-Zhu, WANG Qiang, JI Hui-Fen, ZHU Zhi-Chen, XIA Shu-Qian, MA Pei-Sheng.Norm Index-Based Quantitative Structure-Activity Relationship to Predict β-Cyclodextrin Complex Binding Constants[J]. Acta Phys. -Chim. Sin., 2015,31(5): 893-898
196. WANG Meng, PAN Xu, DAI Song-Yuan, CHEN Jian.Influence of Intermolecular Interactions on the Mesogenic Properties of Imidazolium Salts[J]. Acta Phys. -Chim. Sin., 2015,31(4): 653-659
197. QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing.Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion[J]. Acta Phys. -Chim. Sin., 2015,31(4): 667-675
198. LIU Feng-Ming, LIU Ting-Yu, LIU Jian, LI Hai-Xin.Prediction of Native Point Defects in HfO2 Crystals Using First Principles and Thermodynamic Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(3): 441-447
199. ZHANG He, LU Jun-Rui, MU Jiang-Bei, LIU Jin-Biao, YANG Xu-Yun, WANG Mei-Jun, ZHANG Rui-Bo.Molecular Dynamics Simulation and Antibacterial Mechanism of 3MBA Derivatives as FtsZ Protein Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31(3): 566-575
200. ZHANG Xiao-Ye, XUE Bin, CHENG Ze, TAN Zhi-Cheng, SHI Quan.Low Temperature Heat Capacities of Uracil and 5-Bromouracil[J]. Acta Phys. -Chim. Sin., 2015,31(3): 412-418
201. YU Wei-Ling, ZUO Hui-Wen, LU Chun-Hai, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai.Nitrous Oxide Decomposition Catalyzed by Au19Pd and Au19Pt Clusters[J]. Acta Phys. -Chim. Sin., 2015,31(3): 425-434
202. LIU Yu-Zhen, LI An-Yong.Theoretical Analysis of Pnicogen and Chalcogen Bonds in H2XP…SHY Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(3): 435-440
203. ZHU Yu-Feng, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua.Conformational Change Characteristics in the Intrinsically Disordered FlgM Protein from a Hyperthermophile at Two Different Temperatures[J]. Acta Phys. -Chim. Sin., 2015,31(2): 384-392
204. ZHU Chang-Li, WANG Wen-Yong, TIAN Dong-Mei, WANG Jiao, QIU Yong-Qing.Second-Order Nonlinear Optical Properties of Bis-Cyclometalated Iridium(Ⅲ) Isocyanide Complexes[J]. Acta Phys. -Chim. Sin., 2015,31(2): 245-252
205. CAO Chao-Tun, WEI Bai-Ying, CAO Chen-Zhong.Effect of Substituents on the NMR and UV Spectra of N-(4-substituted benzylidene) Anilines and N-(4-substituted benzylidene) Cyclohexylamines[J]. Acta Phys. -Chim. Sin., 2015,31(2): 204-210
206. SUN Pan-Pan, LIU Xiang-Yu, SUN Lin, ZHANG Sheng, WEI Qing, YIN Yan, YANG Qi, CHEN San-Ping.Intermolecular Interaction Induced Multi-Polymers of Aceclofenac with Flexible Conformation: Crystal Structure, Thermostability, Solubility and DFT Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(2): 211-220
207. FANG Hong-Xia, ZHANG Qi, ZHANG Hui-Li, DU Yong, HONG Zhi.Terahertz Spectroscopic Analysis of Adenine and Fumaric Acid Cocrystals[J]. Acta Phys. -Chim. Sin., 2015,31(2): 221-226
208. HUANG Hao-Jie, XU Jiang.First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D88-Ti5Si3[J]. Acta Phys. -Chim. Sin., 2015,31(2): 253-260
209. HU Gui-Xiang, LUO Cheng-Cai, PAN Shan-Fei, JIANG Yong-Jun, ZOU Jian-Wei.Predicting Retention and Separation Factors of Chiral Diarylmethane Derivates by QSPR Models[J]. Acta Phys. -Chim. Sin., 2015,31(1): 73-82
210. ZHAO Chun-Hong, TONG Sheng-Rui, GE Mao-Fa, SUN Zheng.Electronic Structure and Photoionization Dissociation Process of FC(O)SNCO[J]. Acta Phys. -Chim. Sin., 2015,31(1): 23-31
211. WU Wei-Ke, ZHANG Yu-Zhe, LI Bin, MA Yu-Rong.Epitaxial Growth of Single-Crystalline Barium Carbonate Microcone Arrays on (104) Face of Calcite[J]. Acta Phys. -Chim. Sin., 2015,31(1): 189-198
212. LI Ling-Ling, JANIK J. Michael, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Methylation of 4-Methylbiphenyl with Methanol over H-ZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2015,31(1): 56-66
213. XU Hong, TONG Min-Man, WU Dong, XIAO Gang, YANG Qing-Yuan, LIU Da-Huan, ZHONG Chong-Li.Computational Study of Metal-Organic Frameworks for Removing H2S from Natural Gas[J]. Acta Phys. -Chim. Sin., 2015,31(1): 41-50
214. GAN Zuo-Hua, CHEN Shu-Xuan, TAN Kai.Alternative Formation Mechanismof C50Cl10 Fullerene Chloride Based on Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2015,31(1): 51-55
215. HU Song-Qing, JI Xian-Jing, FAN Zhong-Yu, ZHANG Tian-Tian, SUN Shuang-Qing.Counterion Effects on the Properties of Sulfate Surfactants at the Air/Liquid Interface by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2015,31(1): 83-89
216. ZHANG Jian, WANG Yan-Juan, HU Shao-Zheng.Effect of K+ Doping on the Band Structure and Photocatalytic Performance of Graphitic Carbon Nitride Photocatalysts[J]. Acta Phys. -Chim. Sin., 2015,31(1): 159-165
217. YIN Hai-Feng, XIANG Gong-Zhou, YUE Li, ZHANG Hong.Plasmon Excitation in Silicene Quantum Dots[J]. Acta Phys. -Chim. Sin., 2015,31(1): 67-72
218. WEI Chuan-Dong, GE Guo-Ping, LI Chun-Yan, LEI Ke-Wei, LIANG Hong-Ze, YU Gang, LIU Zhi-Wei.Crystal Structure and Photophysical Properties of an Iridium(Ⅲ) Pyrazine Complex[J]. Acta Phys. -Chim. Sin., 2015,31(1): 17-22
219. SHI Wei, ZHANG Lian-Yang, XIA Sheng-Jie, NI Zhe-Ming.Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2249-2255
220. YAO Wen-Zhi, LU Zhang-Hui, LI Si-Dian.A Comparative Ab initio Study of the Geometric and Electronic Structures of B2Au4, Al2Au4 and BAlAu4[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2233-2240
221. LUO Yun-Qing, QIU Mei, YANG Wei, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan.Configuration and Electronic Structure of W3O9 Clusters Supported on Li- and Al-Doped MgO(001) Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2224-2232
222. DENG Sheng-Wei, HAN Xia, HUANG Yong-Min, XU Shou-Hong, LIU Hong-Lai, LIN Shao-Liang.Sequential Mesoscale Approach for Determining the Effects of the Addition of a Block Copolymer Compatibilizer on the Mechanical Properties of Polymer Blends[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2241-2248
223. SU Ya-Qiong, WU De-Yin, TIAN Zhong-Qun.Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1993-1999
224. HU Li-Mei, LIN Cun-Guo, WANG Li, YUAN Shi-Ling.Lysozyme Protein Adsorbed on Antifouling Polymer Film Surface[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2149-2156
225. SUN Qian, YANG Xiong-Bo, GAO Ya-Jun, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Deformation Behavior of Ag Nanowires with Different Twin Boundary Density under Tension Loading[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2015-2023
226. SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong.Multiscale Simulation Strategy for Preparing Polyurethane[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2035-2042
227. DING Jun-Jie, DING Xiao-Qin, LI Da-Yu, PAN Li, CHEN Ji-Sheng.Quantitative Structure-Activity Relationship and Virtual Screening of ω-Conotoxins[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2157-2167
228. ZHOU Xia-Yu, RONG Chun-Ying, LU Tian, LIU Shu-Bin.Hirshfeld Charge as a Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen-Containing Systems[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2055-2062
229. XU Kun, FENG Jie, CHU Qi, ZHANG Li-Li, LI Wen-Ying.Density Functional Theory Study of Thiophene Hydrodesulfurization on γ-Mo2N(100) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2063-2070
230. WU Xuan-Jun, ZHAO Peng, FANG Ji-Min, WANG Jie, LIU Bao-Shun, CAI Wei-Quan.Simulation on the Hydrogen Storage Properties of New Doping Porous Aromatic Frameworks[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2043-2054
231. LIU Hong-Yan, FANG Chun-Hui, FANG Yan, ZHOU Yong-Quan, ZHU Fa-Yan, GE Hai-Wen, YANG Zi-Xiang, TANG Yu-Ling.EXAFS Study of the Structure of Amorphous Nickel Borate[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1979-1986
232. JIANG Li-Lin.Influence of Photoinduced Electron Transfer on the Ground-State Molecular Structure of Rhodamine 6G Determined by Nonresonance Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2014,30(11): 1987-1992
233. ZHANG Lian-Yang, SHI Wei, XIA Sheng-Jie, NI Zhe-Ming.Hydrodesulfurization Mechanisms of Thiophene Catalyzed by Au/Pd(111) Bimetallic Surfa[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1847-1854
234. LIU Huan, ZANG Na, ZHAO Fang-Yao, LIU Kun, LI Yue, RUAN Wen-Juan.Synthesis and Nonlinear Optical Properties of Porphyrin-Salen Type Homo- and Hetero-Binuclear Metal Complexes[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1801-1809
235. GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, WU Ying-Xi, HU Jun.Surface-Enhanced Raman Scattering Mechanism of Aflatoxin B2 Molecule Adsorbed on Silver Cluster[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1916-1922
236. CUI Jian-Gong, ZHANG Xia, YAN Xin, LI Jun-Shuai, HUANG Yong-Qing, REN Xiao-Min.Electronic Structure Modulation of GaAs Nanowires by Surface Modification[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1841-1846
237. YUAN Ting, SUN Xue-Li, ZHU Hua.Structures and Energetics of (p-H2)N-HCCCN Clusters[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1837-1840
238. GU Jia-Fang, CHEN Wen-Kai.Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1810-1820
239. BIAN Fu-Yong, ZHANG Ji-Wei, WANG Dan, XU Si-Chuan.Molecular Dynamics Simulation of the Permeation of Methyldopa through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin., 2014,30(10): 1947-1956
240. LIU Fen, ZOU Jian-Wei, HU Gui-Xiang, JIANG Yong-Jun.Quantitative Structure-Property Relationship Studies on the Adsorption of Aromatic Contaminants by Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1616-1624
241. JIN Rui-Rui, YOU Ji-Guang, ZHANG Qian, LIU Dan, HU Shao-Zheng, GUI Jian-Zhou.Preparation of Fe-Doped Graphitic Carbon Nitride with Enhanced Visible-Light Photocatalytic Activity[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1706-1712
242. CHEN Ai-Min, BO Ying-Ying, SHAO Chen-Yi, WANG Jing, HU Jun.Synthesis of Single-Crystalline Cu3B2O6/CuB2O4 and Their Photocatalytic Degradation of Methylene Blue under Visible-Light Irradiation[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1713-1719
243. GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min.Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1625-1633
244. WANG Fang-Fang, CAO Zhan-Min, CHEN Jun, XING Xian-Ran.Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO3 fromFirst-Principles Calculations[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1432-1436
245. ZHOU Xiao-Ying, XI Wen-Hui, WEI Guang-Hong.Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oligomers[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1587-1596
246. CAO Xiao-Xiao, SU Yan, ZHAO Ji-Jun, LIU Chang-Ling, ZHOU Pan-Wang.Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n≤6, m≤14) in 51262 and 51264 Water Cavities by Density Functional Theory Calculations[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1437-1446
247. LIANG Yan-Ni, WANG Fan.Theoretical Studies on Low-Lying States of AuX (X=O, S)[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1447-1455
248. CHEN Lin, HOU Si-Qi, WANG Wei-Gang, TONG Sheng-Rui, PEI Ke-Mei, GE Mao-Fa.Development of a Home-Made Long Path Absorption Photometer for the Sensitive Detection of Nitrous Acid[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1408-1415
249. XIAO Xue-Chun, SHI Wei, NI Zhe-Ming.Selective Hydrogenation Mechanism of Cinnamaldehyde on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(8): 1456-1464
250. YU Da-Qi, TU Yu-Hai, LAI Lu-Hua.Molecular Interactions of Bacterial Chemoreceptor Assemblies[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1347-1353
251. HOU Na, LI Ying, WU Di, LI Zhi-Ru.Structures and Nonlinear Optical Properties of Alkali Metal-Doped t-Bu-calix[4]arene Molecules[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1223-1229
252. JIN Qin, SUN Xiao-Ling, WANG Yan-Ni, WEI Tao, WANG Chao-Jie.Computational Study on the Coordinate Systems of Proline with Cu, Cu+ and Cu2+[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1247-1258
253. BAI Shu, CHANG Ying, LIU Xiao-Juan, LIU Fu-Feng.Interactions between Trehalose and Amino Acids by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1239-1246
254. MI Chuan-Tong, LIU Guo-Ping, WANG Jia-Jia, GUO Xin-Li, WU San-Xie, YU Jin.First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1230-1238
255. XU Qiong, ZHANG Tian-Lei, Lü Wen-Bin, WANG Rui, WANG Zhi-Yin, WANG Wen-Liang, WANG Zhu-Qing.Theoretical Study on the effect of a Single Water Molecule on the H2O2+Cl Gas Reaction[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1061-1070
256. LI Yong, ZHOU Wei, DAI Zhi-Jun, CHEN Yuan, WANG Zhi-Ming, YUAN Zhe-Ming.Predicting the Protein Folding Rate Based on Sequence Feature Screening and Support Vector Regression[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1091-1098
257. YIN Hai-Feng, ZHANG Hong, YUE Li.Near-Infrared Plasmon Study on N-Doped Hexagonal Graphene Nanostructures[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1049-1054
258. SUN Xiao-Ling, JIN Qin, WANG Yan-Ni, CAI Yue-Piao, WANG Chao-Jie.Interaction and Properties of Proline-Zn2+/1+/0 Complexes[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1071-1085
259. ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, XIA Shu-Qian, MA Pei-Sheng.Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1086-1090
260. FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian.First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode[J]. Acta Phys. -Chim. Sin., 2014,30(6): 1055-1060
261. RUAN Lin-Wei, ZHU Yu-Jun, QIU Ling-Guang, LU Yu-Xiang.First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S8[J]. Acta Phys. -Chim. Sin., 2014,30(5): 845-854
262. ZHANG Xuan-Xuan, RAN Fen, FAN Hui-Li, KONG Ling-Bin, KANG Long.Hydrothermal Synthesis and Electrochemical Measurements of Interconnected Porous Carbon/MnO2 Composites[J]. Acta Phys. -Chim. Sin., 2014,30(5): 881-890
263. LI Yan, ZOU Lu-Yi, REN Ai-Min.Charge Transport and Fluorescence Properties of a Series of Red-Emitting Materials Based on Benzothiadiazole and Silafluorene[J]. Acta Phys. -Chim. Sin., 2014,30(5): 855-865
264. SHI Jing-Jie, CHEN Li-Ping, CHEN Wang-Hua.QSPR Models of Compound Viscosity Based on Iterative Self-Organizing Data Analysis Technique and Ant Colony Algorithm[J]. Acta Phys. -Chim. Sin., 2014,30(5): 803-810
265. WANG Juan, XIA Shu-Wei, YU Liang-Min.Adsorption Mechanism of Hydrated Pb(OH)+ on the Kaolinite (001) Surface[J]. Acta Phys. -Chim. Sin., 2014,30(5): 829-835
266. JIANG Feng, REN Qing-Hua.Reaction Mechanism for the Ni-Catalyzed Reductive Cross-Coupling of Aryl Halides[J]. Acta Phys. -Chim. Sin., 2014,30(5): 821-828
267. FU Rong, LU Tian, CHEN Fei-Wu.Comparing Methods for Predicting the Reactive Site of Electrophilic Substitution[J]. Acta Phys. -Chim. Sin., 2014,30(4): 628-639
268. CHAI Xiao-Yan, ZHU Cai-Zhen, HE Chuan-Xin, ZHANG Guang-Zhao, LIU Jian-Hong.Modification of Microvoid Defects in Polyacrylonitrile-Based Carbon Fibers by a Liquid Oligomer of Acrylonitrile[J]. Acta Phys. -Chim. Sin., 2014,30(4): 753-760
269. JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai.Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Phys. -Chim. Sin., 2014,30(4): 654-661
270. XU Bo-Shen, ZHAO Ying, SHEN Xian-Liang, CONG Yue, YIN Xiu-Mei, WANG Xin-Peng, YUAN Qing, YU Nai-Sen, DONG Bin.Dissipative Particle Dynamics Simulation of Multicompartment Micelles Self-Assembled from a Blend of Triblock Copolymers and Diblock Copolymers in an Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2014,30(4): 646-653
271. CAI Qian, CAI Qiu-Xia, ZHUANG Gui-Lin, ZHONG Xing, WANG Xin-De, LI Xiao-Nian, WANG Jian-Guo.“External Anchoring Sites” for Noble Metal Nanowires on Deprotonated 1,3-Dipolar Cycloaddition Graphene[J]. Acta Phys. -Chim. Sin., 2014,30(4): 640-645
272. WANG Wen-Qing, ZHANG Yu-Feng, GONG Yan.Crystal Fine Structure and Optical Rotatory Angle Study on Spin Superfluidity of Intermolecular N+H…O- Hydrogen Bond Electron Cooper Pairing onto D-, L-, and DL-Valine Optical Lattices[J]. Acta Phys. -Chim. Sin., 2014,30(4): 608-622
273. TANG Wei, WANG Jing, YAO Peng-Jun, DU Hai-Ying, SUN Yan-Hui.Preparation, Characterization and Gas Sensing Mechanism of ZnO-Doped SnO2 Nanofibers[J]. Acta Phys. -Chim. Sin., 2014,30(4): 781-788
274. ZHOU Jie, LI Bo-Lin, ZHU Pei-Zhi, LU Xiao-Lin.Vibrational Activity Change of Self-Assembled Monolayers upon Chemical Attachment and Nanoscale Block Revealed by Surface Enhanced Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2014,30(4): 623-627
275. CAO Zhan-Li, WANG Zhi-Fan, YANG Ming-Li, WANG Fan.Theory Studies on Low-Lying States of Lead Chalcogenide Cations[J]. Acta Phys. -Chim. Sin., 2014,30(3): 431-438
276. AI Yi-Xin, LU Jun-Rui, XIN Chun-Wei, MU Jiang-Bei, YANG Xu-Yun, ZHANG He.Simulated Mechanism of Triclosan in Modulating the Active Site and Loop of FabI by Computer[J]. Acta Phys. -Chim. Sin., 2014,30(3): 559-568
277. LI Jin-Xia, ZHANG Cong-Jie.Structures and Properties of BX[(CH2)n]3 and BX(CH2)[CH(CH2)nCH] (X=N, P) with the [n.n.n]propellane Configuration[J]. Acta Phys. -Chim. Sin., 2014,30(3): 423-430
278. SUN Jin, LIANGWan-Zhen.Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2014,30(3): 439-445
279. CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun.Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2014,30(2): 273-280
280. WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia.Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs[J]. Acta Phys. -Chim. Sin., 2014,30(2): 257-264
281. WANG Xing, QIAN Ping, SONG Kai-Hui, ZHANG Chao, SONG Wei.Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models[J]. Acta Phys. -Chim. Sin., 2014,30(2): 241-250
282. CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo.Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals[J]. Acta Phys. -Chim. Sin., 2014,30(2): 281-288
283. GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang.Axial Coordination Behavior of Corrole Mn and MnVO Complexes with N-Based Ligands[J]. Acta Phys. -Chim. Sin., 2014,30(2): 265-272
284. ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie.Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb5Si3[J]. Acta Phys. -Chim. Sin., 2014,30(2): 289-296
285. ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji.Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors[J]. Acta Phys. -Chim. Sin., 2014,30(2): 371-381
286. LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying.CH4, CO2 and H2OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces[J]. Acta Phys. -Chim. Sin., 2014,30(2): 251-256
287. ZHU Yun-Cheng, WANG Er-Qiong, MA Guo-Lin, KANG Yan-Biao, ZHAO Lin-Hong, LIU Yang-Zhong.Interaction of C-Terminal Metal-Binding Domain of Copper Transport Protein with Ag+ and Hg2+[J]. Acta Phys. -Chim. Sin., 2014,30(1): 1-7
288. ZHAO Na, HU Xiao-Ling, GUAN Ping, SONG Ren-Yuan, TIAN Tian, ZHANG Xiang-Rong.Preparation of Erythromycin-Imprinted Polymeric Microspheres by Emulsion Polymerization and Their Adsorption Properties[J]. Acta Phys. -Chim. Sin., 2014,30(1): 121-128
289. ZHANG Ji-Wei, BIAN Fu-Yong, SHI Guo-Jun, XU Si-Chuan.Molecular Dynamics Simulation of Dopamine Diffusion within and Permeation through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin., 2014,30(1): 183-193
290. LI Bing-Ke, CONG Yong, TIAN Zhi-Yue, XUE Ying.Predicting and Virtually Screening the Selective Inhibitors of MMP-13 over MMP-1 by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2014,30(1): 171-182
291. CHEN Yi-Jian, LIU Teng, ZHAI Xue-Ru, XU Gui-Ying.Comparative Study on the Aggregation Behaviors of X-Shaped and Linear Block Polyethers at the Air/Water and n-Heptane/Water Interfaces[J]. Acta Phys. -Chim. Sin., 2014,30(1): 102-110
292. WU Qiu-Hua, ZHAO Peng, LIU De-Sheng.First-Principles Study of the Rectifying Properties of the Alkali-Metal-Atom-Doped BDC60 Molecule[J]. Acta Phys. -Chim. Sin., 2014,30(1): 53-58
293. RUAN Lin-Wei, QIU Ling-Guang, ZHU Yu-Jun, LU Yun-Xiang.Analysis of Electrical and Optical Properties of g-C3N4 with Carbon-Position Doping[J]. Acta Phys. -Chim. Sin., 2014,30(1): 43-52
294. ZHANG Hui, YAN Jian-Xin, WU Shu-Ting, LI Dan, WAN Shi-Gang, DING Lei, LIN Li-Rong.Further Understanding on the Measurement Methods for Solid-State Circular Dichroism Spectroscopy——Discussion on Concentration Effects[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2481-2497
295. YU Hai-Ling, ZHANG Meng-Ying, HONG Bo, CHENG Zhi Qiang, WANG Jiao, TIAN Dong-Mei, QIU Yong-Qing.Nonlinear Optical Properties of Green Fluorescent Protein Chromophore Coupled Diradicals[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2543-2550
296. WU Ren-Zhen, FANG Zhen-Xing, LIU Ping, CAO Quan-Zhen, QIU Mei, LI Yi, CHEN Wen-Kai, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of Organic DAST and DSTMS Crystal Materials[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2534-2542
297. LIU Shuai, LI Shu-Shi, LIU Dong-Jia, WANG Chang-Sheng.Site Preferences of Adenine Hydrogen Bonding to Peptide Amides[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2551-2557
298. SHAN Sheng-Sheng, YAN Chao, XU Liang.Dihedral Dynamics Analyses of the Polymorphic Properties of Zn2+-Bound Amyloid β40 (Aβ40) and β42 (Aβ42)[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2630-2638
299. LIU Yuan, LONG Mei, XIE Meng-Xia.Mechanism of Interaction between Chrysin and Different Configurations of Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2647-2654
300. WU Wei, JIANG Fang-Ming, ZENG Jian-Bang.Reconstruction of LiCoO2 Cathode Microstructure and Prediction of Effective Transport Coefficients[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2361-2370
301. ZENG Xiu-Lin, HUANG Shan-Qi-Song, JU Xue-Hai.Density Functional Theory Study of the Gas-Phase Reaction of U+ with CO2[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2308-2312
302. ZHANG Tian-Lei, WANG Wei-Na, LIU Chang, LU Na, CHEN Miao, GUO Sha, WANG Wen-Liang.Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2313-2320
303. SONG Han, WANG Na-Na, LI Yue, RUAN Wen-Juan.Synthesis, Characterization and Properties of Terminal Alkynylate Modified Salen-Type Complexes[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2300-2307
304. CAO Chong-Jiang, LIU Xiao-Geng, JU Xing-Rong, CHEN Xiao-Rong.Design, Synthesis and Characterization of Pt/Fe Bimetallic Fischer-Tropsch Catalyst[J]. Acta Phys. -Chim. Sin., 2013,29(11): 2475-2480
305. PENG Min-Jun, LU Gui-Bin, CHEN Wang-Hua, CHEN Li-Ping, LÜ Jia-Yu.Thermal Decomposition Characteristic and Kinetics of AIBN in Aniline Solvent[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2095-2100
306. ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua.Ab Initio Molecular Dynamics Simulations of Structural Properties of Be2+ in Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2180-2186
307. XU Xian-Jin, SU Ji-Guo, LIU Bin, LI Chun-Hua, TAN Jian-Jun, ZHANG Xiao-Yi, CHEN Wei-Zu, WANG Cun-Xin.Reverse Virtual Screening on Persistent Organic Pollutants 4,4’-DDE and CB-153[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2276-2285
308. WU Xuan-Jun, ZHENG Ji, LI Jiang, CAI Wei-Quan.Molecular Simulation on Hydrogen Storage Capacities of Porous Metal Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2207-2214
309. CAO Guo-Jin, ZHENG Wei-Jun.Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2135-2147
310. WEI Jing, CHENG Wen-Dan.Nonlinear Optical Properties:Second Harmonic Generation for Aromatic Amino Acids[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2215-2220
311. CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju.Theoretical Study of Calix[4]pyrrole Complexes with Halide and AmmoniumIons[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2187-2197
312. WANG You-Juan, ZHAO Dong-Bo, RONG Chun-Ying, LIU Shu-Bin.Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters:a Density Functional Theory and Quantum Molecular Dynamics Study[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2173-2179
313. HU Rong-Zu, ZHAO Feng-Qi, GAO Hong-Xu, MA Hai-Xia, ZHANG Hai, Xu Kang-Zhen, Zhao Hong-An, YAO Er-Gang.Thermal Safety of 2,2,2-Trinitroethyl-N-nitromethyl Amine[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2071-2078
314. XUE Min, MIAO Qing, FANG Yu.Synthesis and Gelation Properties of Cholesterol-Based New Low-Molecular-Mass Gelators[J]. Acta Phys. -Chim. Sin., 2013,29(09): 2005-2012
315. YANG Le-Le, LIU Jia, LI Yue, LIU Kun, RUAN Wen-Juan.Molecular Recognition of Glycoconjugated Porphyrin with Chiral Amino Acid Methyl Ester[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1877-1885
316. HAN Na, YUAN Zhe-Ming, CHEN Yuan, DAI Zhi-Jun, WANG Zhi-Ming.Prediction of HLA-A*0201 Restricted Cytotoxic T Lymphocyte Epitopes Based on High-Dimensional Descriptor Nonlinear Screening[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1945-1953
317. WANG Wu-Gang, ZHANG Shao-Long, ZHANG Lan-Lan, WANG Yan, LIU Xiao-Ling, GONG Yan-Jun, DOU Tao.Synthesis and Characterization of Nanosheet ZSM-5 Zeolites with Different SiO2/Al2O3 Molar Ratios[J]. Acta Phys. -Chim. Sin., 2013,29(09): 2035-2040
318. WU Xiao-Min, YUAN Xiao-Hui, XUE Shu-Lei, ZHA Ling-Sheng, WANG Guang-Li, ZHANG Hai-Jun.Research Progress of the Trp-Cage Formation and Its Folding Mechanism[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1842-1850
319. GAO Zi-Feng, CHEN Hao, QI Sui-Tao, YI Chun-Hai, YANG Bo-Lun.Study of Hydrogen Adsorption on Pt and Pt-Based Bimetallic Surfaces by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1900-1906
320. FAN Xiao-Li, RAN Run-Xin, ZHANG Chao, YANG Yong-Liang.Density Functional Theory Study on the Adsorption of Dodecylthiol on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1907-1915
321. HOU Ruo-Bing, TANG Zong-Xiang, FAN You-Jun, YI Xiang-Hui, WANG Bei-Bei, SUN Yan-Li.Radicals Created fromthe Reactions of 2’-Deoxyadenosine-5’-monophosphate with Hydroxyl Radical[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1937-1944
322. NI Zhe-Ming, XIA Ming-Yu, SHI Wei, QIAN Ping-Ping.Adsorption and Decarbonylation Reaction of Furfural on Pt(111) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1916-1922
323. ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo.Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1891-1899
324. SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei.Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1931-1936
325. TAO Sha, YU Li-Juan, WU De-Yin, TIAN Zhong-Qun.Raman Spectra of Amino Wagging Vibrational Modes in p-π-Conjugated Molecules[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1609-1617
326. LV Ling-Ling, WANG Xiao-Fang, ZHU Yuan-Cheng, LIU Xin-Wen, YUAN Kun, WANG Yong-Cheng.Spin-Orbit Coupling and Zero-Field Splitting in Dioxygen Activation by Non-Heme Iron(III)[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1673-1680
327. SUN Chao, YAN Liu-Ming, YUE Bao-Hua.Improvement of Surface Structure and Enhancement of Conductivity of LiFePO4 Surface by Graphene and Graphene-Like B-C-N Coating[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1666-1672
328. CHEN Zheng-Jun, JIANG Qing-Lin, HE Gu, HAN Bo, GUO Li.Multicomplex-Based Pharmacophore and QSAR of Aryl-Sulfamides as Pyruvate Kinase M2 Activators[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1793-1803
329. YAO Xiao-Qiang, XU Xiang-Yu, LÜ Zhi, JIAO Kun, SONG Jia-Qing, LI Zhao-Fei, WANG Qian, YAN Li-Jun, HE Ming-Yuan.Synthesis of Plate Like Silicalite-1 with Controlled Thickness[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1809-1813
330. YANG Zhi-Xiong, YANG Jin-Xin, LIU Qi, XIE Yu-Xing, XIONG Xiang, OUYANG Fang-Ping.Electronic Structure and Edge Modification of Armchair MoS2 Nanoribbons[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1648-1654
331. ZHANG Yu-Jiao, TANG Qian, CAO Hong-Yu, ZHENG Xue-Fang.Acid-Induced Unfolding Process of Myoglobin and Its Mutant under Macromolecular Crowding Conditions[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1785-1792
332. MA Jing-Yuan, ZOU Yang, JIANG Zheng, HUANG Yu-Ying.Effect of the Ratio between Ionic Liquids [BMIM]Br and [BMIM][BF4] on the Charge Transfer of Br-[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1618-1622
333. LU Jun-Ran, LI Yi, YU Ji-Hong, LU Ying.Predicting Hypothetical Zeolite Frameworks Using Program FraGen[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1661-1665
334. HU Rong-Zu, ZHAO Feng-Qi, GAO Hong-Xu, YAO Er-Gang, ZHANG Hai, WANG Yao, Chang Xiang-Yu, ZHAO Hong-An.Method to Determine the Kinetic Parameters of the Autocatalytic Decomposition Reaction and Critical Rate of Temperature Rise of Thermal Explosion of Energetic Materials from DSC Curves[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1623-1631
335. LI Ling-Ling, Janik J. Michael, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen.Reaction Mechanism of Toluene Methylation with Dimethyl Carbonate or Methanol Catalyzed by H-ZSM-5[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1467-1478
336. NIE Jing, LU Zhang-Hui, YAO Jun, GUI Tian, CHEN Xiang-Shu.Structural, Electronic and Magnetic Properties of TinO2 and TinO2- (n=1-10) Clusters[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1433-1440
337. ZHAO Shun-Sheng, ZHANG Zhao, SHI Guo-Xiang, FENG Wei-Xu, LÜ Xing-Qiang, LIU Xiang-Rong.Heterobinuclear Zn-Eu or Zn-Tb Complexes Formed from Benzimidazole Derivatives and Metal Salts: Synthesis, Structures and Photophysical Properties[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1408-1414
338. WANG Wen-Qing, SHEN Xin-Chun ZHANG Yu-Feng GONG Yan.Emergent Paramagnetism in D- and L-Alanine Crystals: Spin-Orbital Separation in Quasi-One-Dimensional N+H…O? Bonds[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1396-1400
339. ZHANG Xin-Zhuang, XIAO Wei, XU Xiao-Jie, WANG Zhen-Zhong, CAO Ling, SUN Lan.Study on Mechanism of the Reduning Injection on the Influenza Virus Using Network Pharmacology Method[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1415-1420
340. WEI Mei-Ju, JIA De-Qiang, CHEN Fei-Wu.Geometric Structures, Excitation Energies and Dipole Moments of the Ground and Excited States of TiO2[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1441-1452
341. XIE Hu-Jun, MOU Wang-Shu, LIN Fu-Rong, XU Jie-Hui, LEI Qun-Fang, FANG Wen-Jun.Radical Scavenging Activity of Myricetin[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1421-1432
342. ZHOU Dan-Hong, LI Miao-Miao, CUI Li-Li.Photophysical Properties and Photoinduced Electron Transfer Mechanism in a Near-IR Fluorescent Probe for Monitoring Peroxynitrite[J]. Acta Phys. -Chim. Sin., 2013,29(07): 1453-1460
343. YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian.B2Au20/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1219-1224
344. WANG Chang-Sheng, LIU Peng, YU Nan.Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1173-1182
345. SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong.HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1192-1200
346. HUANG Yan, HUANG Xiao, XU Xuan.Effects of Electric Field on the Structures of Metal String Complexes M3(dpa)4Cl2 (M=Co, Rh, Ir; dpa=dipyridylamide)[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1225-1232
347. ZHAO Pei-Zhu, LI Lin-Yan, XU Sheng-Ming, ZHANG Qin.Synthesis and Structural Transformations of (Gd1-xCex)2Zr2O7+x: An Analogue for Pu Immobilization[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1168-1172
348. LI Jian-Chang, WU Jun-Zhi, ZHOU Cheng, GONG Xing.Latest Studies on Metal-Molecule-Metal Junctions[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1123-1144
349. CAO Jia, WANG Wen-Liang, GAO Lou-Jun, FU Feng.Mechanism and Thermodynamic Properties of CH3SO3 Decomposition[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1161-1167
350. LIN Yue-Xia, WANG Hong-Yan, GAO Si-Min, WU Ying-Xi, LI Ru-Hu.Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1233-1239
351. ZHAO Lei, WAN Shi-Gang, CHEN Cheng-Dong, LIN Yi-Ji, FANG Xue-Ming, ZHANG Hui.Mirror Symmetry Breaking and Absolute Configuration Correlations of Fe(III) Complexes with Achiral Substituted o-Iminobenzosemiquinonato Ligands[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1183-1191
352. LI Ming-Juan, LIU Ming-Xia, ZHENG Xu-Ming.A-Band Structural Dynamics of 1-Methylthymine[J]. Acta Phys. -Chim. Sin., 2013,29(05): 903-910
353. ZHOU He-Gen, WEN Xing-Wei, FANG Zhen-Xing, Li Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan.Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions[J]. Acta Phys. -Chim. Sin., 2013,29(05): 920-928
354. GUO Lei, HU Ge, FENG Wen-Jiang, ZHANG Sheng-Tao.Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)[J]. Acta Phys. -Chim. Sin., 2013,29(05): 929-936
355. ZHANG Bing-Bing, ZHAO Cong, WANG Xue-Song, HE Lei, DU Wei-Hong.Effects of 4-Hydroxyproline Stereochemistry on α-Conotoxin Solution Conformation[J]. Acta Phys. -Chim. Sin., 2013,29(05): 1080-1087
356. BAI Shu, LI Hao, ZHANG Lin.Standing Orientation of Lysozymes Induced by Electrostatically Repulsive Surface[J]. Acta Phys. -Chim. Sin., 2013,29(04): 849-857
357. SUN Wei-Qi, ZHANG Ji-Long, ZHENG Qing-Chuan, SUN Zhi-Wei, ZHANG Hong-Xing.Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II[J]. Acta Phys. -Chim. Sin., 2013,29(04): 843-848
358. LI Song, CHEN Shan-Jun, ZHU De-Sheng, WEI Jian-Jun.Structure and Potential Energy Function of ClF- Molecular Ion[J]. Acta Phys. -Chim. Sin., 2013,29(04): 737-744
359. SONG Fenhong, LIU Chao, ZHOU Xuan.Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle[J]. Acta Phys. -Chim. Sin., 2013,29(04): 715-722
360. YING Xiao, LI Hong-Gang, LIU Hai-Yang, WANG Hui, JI Liang-Nian.Optically Active Sum Frequency Generation of Amino Acid Molecules[J]. Acta Phys. -Chim. Sin., 2013,29(04): 731-736
361. WANG Chen, WEI Zi-Zhang, LÜ Yong-Kang, XING Bin, WANG Gui-Chang.Theoretical Investigation of Structure-Sensitivity of Styrene Epoxidation on Ag(111) and Ag(110) Surfaces[J]. Acta Phys. -Chim. Sin., 2013,29(04): 723-730
362. LI Ling-Ling, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-WenP.Isomerization Mechanismof Xylene Catalyzed by H-ZSM-5 Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2013,29(04): 754-762
363. CUI Li-Li, ZHOU Dan-Hong, LI Miao-Miao.Photophysical Properties of a Red-Shift Cu(II) Ratiometric Fluorescent Chemosensor[J]. Acta Phys. -Chim. Sin., 2013,29(04): 745-753
364. WANG Yan-Jun, JIA Li-Hui, WANG Bing-Wu.Synthesis, Structure and Magnetic Properties of Iron(II) Sulfate Containing Hydrazine[J]. Acta Phys. -Chim. Sin., 2013,29(04): 701-705
365. LIU Liang-Hong, ZHANG Peng-Fei, HUANG Ying.Molecular Acidity of Singly and Doubly Substituted Phenols: Predictions from Density Functional Reactivity Theory and Hammett Constants[J]. Acta Phys. -Chim. Sin., 2013,29(03): 508-515
366. KONG Xiang-Lei.Size Effect on the Signal Intensity Difference between Odd- and Even-Numbered Phosphorus Cluster Ions[J]. Acta Phys. -Chim. Sin., 2013,29(03): 486-490
367. LIU Yong-Li, LIU Huan, LI Wei, ZHAO Qian, QI Yang.Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film[J]. Acta Phys. -Chim. Sin., 2013,29(03): 631-638
368. WANG Wen-Qing, GONG Yan, SHEN Xin-Chun, ZHANG Yu-Feng.Experimental Test of“Parity-Time Asymmetry”in Electron Spin-Flip Raman Scattering of the N+H…O Hydrogen Bond in Chiral Alanine Crystals[J]. Acta Phys. -Chim. Sin., 2013,29(03): 473-478
369. PAN Hui, ZHAO Tian, ZHANG Yu-Dong, ZHANG Zhi-Jun.Preparation, Characterization and Properties of Titania/Graphite Oxide Nanocomposite[J]. Acta Phys. -Chim. Sin., 2013,29(03): 660-666
370. WANG Zhi-Ming, HAN Na, YUAN Zhe-Ming, WU Zhao-Hua.Feature Selection for High-Dimensional Data Based on Ridge Regression and SVM and Its Application in Peptide QSAR Modeling[J]. Acta Phys. -Chim. Sin., 2013,29(03): 498-507
371. SHAO Zhi-Cheng, SONG Le-Xin, TENG Yue, DANG Zheng, XIA Juan.Increased Water Solubility of Molybdenum Trioxide Induced by β-Cyclodextrin[J]. Acta Phys. -Chim. Sin., 2013,29(03): 460-466
372. HU Jun, SHI Wei, NI Zhe-Ming, LIU Jiao, XUE Ji-Long.Influence of Interlayer Anion on Supermolecular Interaction in Quaternary Hydrotalcites[J]. Acta Phys. -Chim. Sin., 2013,29(03): 491-497
373. WU Yong-Quan, SHEN Tong, LU Xiu-Ming, ZHANG Ning, LAI Li-Shan, GAO Shuai.Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2013,29(02): 245-249
374. ZOU Hui, NI Xiang, PENG Sheng-Lin, OUYANG Jun, CHEN Yu, OUYANG Fang-Ping.First-Principles Study of Graphene-Based Biomolecular Sensor[J]. Acta Phys. -Chim. Sin., 2013,29(02): 250-254
375. KANG Cong-Min, ZHAO Xu-Hao, WANG Xin-Yu, CHENG Jia-Gao, LÜ Ying-Tao.QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(02): 431-438
376. YANG Li-Jun, LIU Qian, YUAN Wen-Bin, YANG Sheng-Yong.Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket[J]. Acta Phys. -Chim. Sin., 2013,29(02): 423-430
377. ZHAN Wei-Shen, LI Rui, PAN Shi, GUO Ying-Nan, ZHANG Yi.Extension of Conjugate π Bridge in Dye Molecules for Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2013,29(02): 255-262
378. FAN Xiao-Li, LIU Yan, DU Xiu-Juan, LIU Chong, ZHANG Chao.Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study[J]. Acta Phys. -Chim. Sin., 2013,29(02): 263-270
379. BAI Shu, ZHOU Rong, LIU Fu-Feng.Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin[J]. Acta Phys. -Chim. Sin., 2013,29(02): 439-448
380. LIU Rui Teng Bo-Tao, QUAN Jie-Li, LANG Jia-Jian, Luo Meng-Fei.A Density Functional Theory Study of HF Adsorption on the α-AlF3(0001) Surface[J]. Acta Phys. -Chim. Sin., 2013,29(02): 271-278
381. QIU Yi-Xiang, WAN Ming-Da, CHEN Xian-Yang, WANG Shu-Guang.Reaction Mechanisms of Ethylene Hydrogenation Catalyzed by Gold(I) Complexes[J]. Acta Phys. -Chim. Sin., 2013,29(02): 279-286
382. CAO Chen-Zhong, WU Ya-Xin.An Extended Istomin-Palm Model for Estimating the Enthalpies of Formation of the Two-Direction Extending Compounds R1-Y-R2[J]. Acta Phys. -Chim. Sin., 2013,29(01): 35-42
383. ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, TANG Hong-Mei, MA Pei-Sheng.Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants[J]. Acta Phys. -Chim. Sin., 2013,29(01): 30-34
384. ZHAO Dong-Bo, RONG Chun-Ying, JENKINS Samantha, KIRK Steven R., YIN Du-Lin, LIU Shu-Bin.Origin of the cis-Effect: a Density Functional Theory Study of Doubly Substituted Ethylenes[J]. Acta Phys. -Chim. Sin., 2013,29(01): 43-54
385. LÜ Wei, XUE Ying, MENG Qing-Wei.Classification Prediction of Inhibitors of H1N1 Neuraminidase by Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2013,29(01): 217-223
386. WANG Guan-Yao, YAN Wei-Wei, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang.Synthesis and Spectral Properties of Salen-Porphyrin Type Homo- and Hetero-Binuclear Complexes with π-Conjugate Configuration[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2774-2782
387. LIU Dong-Jia, WANG Chang-Sheng.Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and Uracil Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2809-2816
388. SHI Jing-Jie, CHEN Li-Ping, CHEN Wang-Hua, SHI Ning, YANG Hui, XU Wei.Prediction of the Thermal Conductivity of Organic Compounds Using Heuristic and Support Vector Machine Methods[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2790-2796
389. SONG Hong-Juan, ZHANG Meng-Ying, SUN Xiu-Xin, SUN Shi-Ling QIU Yong-Qing.Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2839-2844
390. YUAN Shuai, MA Jing, ZHANG Wen-Ying, SHU Kun-Xian, DOU Yu-Sheng.Semiclassical Dynamics Simulation and CASSCF Calculation for 5-Methyl Cytosine and Cytosine[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2803-2808
391. GUO Lei, HU Ge, ZHENG Sheng-Tao.Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2845-2851
392. DUAN Lin-Qiang, QIAO Cheng-Fang, WEI Qing, XIA Zheng-Qiang, CHEN San-Ping, ZHANG Guo-Chun, ZHOU Chun-Sheng, GAO Sheng-Li.Structures, Thermodecomposition Kinetics and Luminescence Properties of Three Lanthanide-Based Supramolecular Compounds with 1H-Benzimidazole-2-carboxylic Acid[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2783-2789
393. WANG Shu-Jian, LI Ying, WU Di.Properties and Weak Directionality of the π-Lithium Bond in C2H4-nFn···LiH (n =0, 1, 2) Dimers[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2817-2823
394. WANG Yan, ZENG Xiao-Lan.1,2- and 1,4-Addition Reactions between Silabenzenes and HX (X=F, OH, NH2)[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2831-2838
395. WANG Pan-Wen, GONG Xin-Qi, LI Chun-Hua, CHEN Wei-Zu, WANG Cun-Xin.Division of Protein Surface Patches and Its Application in Protein Binding Site Prediction[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2729-2734
396. ZHAI Wei, WANG Jian-yuan.【Retracted】Stability of Au Nanocrystals in 2D Superlattice[J]. Acta Phys. -Chim. Sin., 2012,28(11): 9999-9999
397. LIU Shu-Juan, MA Ting-Chun, XU Wen-Juan, LIU Xiang-Mei, ZHAO Qiang, HUANG Yan-Qin, HUANG Wei.Optoelectronic Properties for Main Group Element-Bridged Ladder Compounds[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2597-2604
398. DONG Xiao-Yan, DU Wen-Jie, LIU Fu-Feng.Molecular Dynamics Simulation and Binding Free Energy Calculation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2735-2744
399. WANG Xiu-Jun, LONG Mi.Statistical Correction of Heat of Formation Calculated by the O3LYP Method[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2581-2588
400. WANG Yin-Feng, HUANG Jian-Gen, ZHOU Guang-Pei, LI Zhi-Ru.Asymmetrical Inter-Cage Electron Transfer Electromers and Their Transfer Characteristics Under Electric Fields[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2574-2580
401. JIN Jing, XU Xiao-Ting, CONG Sheng-Mei, LI Lei, ZHANG Guang-Ning, NIU Shu-Yun.Syntheses, Structures and Photoelectron Property of a Series of Cu(II/I) Coordination Polymers[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2549-2557
402. LI Song-Mei, WANG Bo, LIU Jian-Hua, YU Mei, AN Jun-Wei.Synthesis and Microwave Absorption Properties of Nickel Nanoparticles-Graphene Composites with Different Morphologies[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2754-2760
403. LI Hui, PENG Hai-Lin, LIU Zhong-Fan.Two-Dimensional Nanostructures of Topological Insulators and Their Devices[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2423-2435
404. ZHANG Yan-Feng, GAO Teng, ZHANG-Yu, LIU Zhong-Fan.Controlled Growth of Graphene on Metal Substrates and STM Characterizations for Microscopic Morphologies[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2456-2464
405. HUANG Yong-Qi, KANG Xue, XIA Bing, LIU Zhi-Rong.Mechanism of 3D Domain Swapping for Mpro-C: Clues from Molecular Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2411-2417
406. FAN Cheng-Wei, ZHANG Xin, CHEN Sheng, WANG Hai-Fang, CAO Ao-Neng.Solution-Processable, Highly Conductive, Permanently Rippled Graphene Sheets[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2465-2470
407. ZHENG Hua-Rong, ZHANG Jin-Shui, WANG Xin-Chen, FU Xian-Zhi.Modification of Carbon Nitride Photocatalysts by Copolymerization with Diaminomaleonitrile[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2336-2342
408. HUANG Yang-Yu, YANG Xiu-Feng, LI Hao-Tian, JI Xiao-Feng, CHENG Hong-Li, ZHAO Yun-Jie, GUO Da-Chuan, LI Lin, LIU Shi-Yong.Protein-RNA Interaction Interface Prediction and Design[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2390-2400
409. WANG Yu, CHEN Jing, LIAO Qing, SUN Wei, LI Jianlong, ZHANG Jianping, WU Kai.Bifilar Helix-Like Nanobelt of Single Crystalline Zn2SnO4 Fabricated by Aluminothermal Reaction Approach[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2500-2506
410. ZHOU Lu, JIN Feng, LIU Ying SHANG Er-Chang, WEI Ping, LI Chun-Mei, LAI Lu-Hua.Isatin Dual Functional Inhibitors: Modulating the Aggregation State and Enzyme Activity of SARS-3CL Proteinase[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2418-2422
411. ZHANG Zhu-Qing.Folding Mechanism of De novo Designed Proteins[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2381-2389
412. ZHANG Chang-Sheng, LAI Lu-Hua.Protein-Protein Interaction: Prediction, Design, and Modulation[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2363-2380
413. JI Zhong-Hua, ZHU Bin, LI Jing-Jian, CAI Sheng-Min, YUAN Gu, XU Dong-Sheng.Influence of Ionic Strength on DNA Mediated Charge Transport——Experiments and the Related Debye-Hückel Theory[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2258-2262
414. DING Xin-Qiang, WU Zhi-Yin, JIN Hong-Wei, LIU Zhen-Ming.Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2401-2410
415. LI Ying-Ruo, ZHANG Hong-Tao, QI Chuan-Min, GUO Xue-Feng.New Spiropyran Derivatives: Ion Sensing and Information Processing at the Molecular Level[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2471-2479
416. GAO Shuai, WU Yong-Quan, SHEN Tong, ZHANG Ning, LAI Li-Shan.Analysis of Zn-Mg Alloy Structure and Phases Distribution of Zn-Mg Diffusion System[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2037-2043
417. NI Zhe-Ming, LI Yuan, SHI Wei, XUE Ji-Long, LIU Jiao.Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2051-2056
418. LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan.Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2191-2201
419. GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, LI Ru-Hu.Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2044-2050
420. ZHANG Ji-Chao, CHENG Xue-Li, CHENG Yu-Qiao, MENG Xiang-Hua, LIU Yong-Jun, LIU Cheng-Bu.Selectivity of [2+2] C=O Cycloaddition and α-H Cleavage of Carbonyl Compounds on Si(100) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1849-1853
421. HUA Xiao-Hui, LI Wei-Hong, XU Yi-Zhuang, WU Jin-Guang.Crystal Structures and Pore Stability of Coordination Polymers Constructed by Nicotinic Acid and Isonicotinic Acid with Co(II)[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1815-1822
422. MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun.Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1854-1860
423. MA Chi-Cheng, PU Min, WEI Min, LI Jun-Nan, LI Zhi-Hong.Two Possible Photoreaction Pathways on the L-Valine Optical Isomerization[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1830-1836
424. WU Rui-Guang, CHEN Lin, YU Zhi-Wu.Structural Properties of the Liquid Ordered Phase of Phosphatidylcholine/Stigmasterol Liposomes: A Synchrotron X-Ray Diffraction Study[J]. Acta Phys. -Chim. Sin., 2012,28(08): 2008-2014
425. SHI Wei, HU Jun, NI Zhe-Ming, LI Yuan, LIU Jiao.Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1869-1876
426. ZHAO Wei-Na, LIN Hua-Xiang, LI Yi, ZHANG Yong-Fan, HUANG Xin, CHEN Wen-Kai.Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO2(110) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1861-1868
427. ZHENG Zhao-Yang, ZHAO Ji-Jun.Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1809-1814
428. LAN Zhi-Qiang, XIAO Xiao, SU Xin, CHEN Jie-Shi, GUO Jin.Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg2Ni Alloy[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1877-1884
429. SHEN Jian-Lei, YANG Xin-Guo, HUANG Liao, SHEN Qi-Li, LIU Zhen-Hui, ZHANG Feng-Ju.Synthesis and Photophysical Behavior of Two Novel Bis(1,8-naphthalimides) Containing Triazine Spacers[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1992-1999
430. LIU Hao, LIN Meng-Hai, TAN Kai.A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1843-1848
431. LIANG Gui-Jie, ZHONG Zhi-Cheng, CHEN Mei-Hua, XU Jie, XU Wei-Lin, HE Ping, HOU Qiu-Fei, LI Zai-Fang.Effect of Donor Moieties on the Electronic Structures and Absorption Spectra of Indoline Dyes[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1885-1891
432. CAI Kai-Cong, LIU Shan-Hong, LIU Di-Wen, LIN Shen.Secondary Structure and Vibrational Spectral Feature of Alanine Dipeptide[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1837-1842
433. ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie.Nucleation and Growth of Na2CO3 Clusters in Supercritical Water Using Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1691-1700
434. ZHANG Wen-Ying, MA Jing, YUAN Shuai, SHU Kun-Xian, DOU Yu-Sheng.A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1676-1682
435. WANG Feng-Jiao, ZHOU Dan-Hong, ZUO Shi-Ying, CAO Jian-Fang, PENG Xiao-Jun.Theoretical Calculations on the PET Property of BODIPY Fluorescent pH Probes[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1645-1650
436. XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong.Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1721-1725
437. RAN Ke, CHEN Qing, ZUO Jian-Min.Fabrication and Structure Characterization of Quasi-2-Dimensional Amorphous Carbon Structures[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1551-1555
438. HE Jing, XU Zhi-Guang, ZENG Yun-Xiu, XU Xuan, YU Lan, WANG Qi, LIU Hai-Yang.Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1658-1664
439. TU Zhe-Yan, YANG Dong-Dong, WANG Fan, LI Xiang-Yuan.A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO2+, NUN and NUO+[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1707-1713
440. MA Hua-Xuan, ZHENG Yan-Ling, ZHAN Yi-Shi, TAN Ying, HUANG Xiao, PENG Qi, XU Xuan.The Cr—Cr Bonding Character in Metal String Complexes [Cr3(dpa)4LL'] (dpa=dipyridylamide; L, L'=Cl, BF4, CCPh)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1637-1644
441. FENG Li-Xia, JIN Ling-Xia, WANG Wei-Na, WANG Wen-Liang.Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C2H3 with CH3F[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1623-1629
442. WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi.Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1683-1690
443. LI Jun-Nan, PU Min, SU Yong, HE Jing, EVANS David G..Theoretical Study on the Synthesis of Ethyl Tertiary Butyl Ether over HZSM-5 Zeolite[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1630-1636
444. ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing.Electronic Transport Properties for a Zigzag-Edged Triangular Graphene[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1701-1706
445. GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming.Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1570-1578
446. YUE Yan, XU Hui-Xia, HAO Yu-Ying, XIE Xiao-Dong, QU Li-Tao, WANG Hua, XU Bing-She.Synthesis and Photoelectrical Properties of Room-Temperature Phosphorescent (ppy)2Ir(pybi) Complex[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1593-1598
447. NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei.Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1714-1720
448. LIN Ke-Jiang, ZHU Dong-Ji, LENG Yong-Gan, YOU Qi-Dong.Structural Characterization of Human Parathyroid Hormone 1 Receptor[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1783-1789
449. HU Bo, YAO Chan, WANG Qing-Wei, ZHANG Hao, YU Jian-Kang.Electronic, Optical and Charge Transport Properties of D-π-A-π-D Type Naphthalene-Based Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1651-1657
450. WANG Guo, WANG Wei-Ning.Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1579-1585
451. MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo.Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1751-1756
452. LEI Hong, LI Shu-Ni, ZHAI Quan-Guo, ZHANG Hui-Ying, JIANG Yu-Cheng, HU Man-Cheng.Solubility, Density and Refractive Index for the Ternary Systems of 1,2-Propanediol, MCl (M=Na, K, Rb, Cs) and H2O at 298.15 and 308.15 K[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1599-1607
453. LI Mi, LIU Lian-Qing, XI Ning, WANG Yue-Chao, DONG Zai-Li, XIAO Xiu-Bin, ZHANG Wei-Jing.Drug-Induced Changes of Topography and Elasticity in Living B Lymphoma Cells Based on Atomic Force Microscopy[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1502-1508
454. ZHAO Qiang, FENG Da-Cheng.Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1361-1367
455. QIAO Kang, ZENG Ling-Xiao, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.QSAR Analysis of Human Adenosine A3 Receptor Antagonists[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1509-1519
456. WANG Yue-Hui, SHEN Jian-Hong.Effects of Silver Nanoparticles with Different Electrical Properties on the Spectroscopic Properties of Methyl Orange[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1313-1319
457. LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai.Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparticles[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1347-1354
458. WEN Fei, ZHONG Bei-Jing.Skeletal Mechanism Generation Based on Eigenvalue Analysis Method[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1306-1312
459. ZHAO Gao-Feng, WANG Yin-Liang, SUN Jian-Min, WANG Yuan-Xu.Geometries, Stabilities and Electronic Properties of Au12M (M=Na, Mg, Al, Si, P, S, Cl) Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1355-1360
460. LIU Xiao-Jun, LIN Tao, GAO Shao-Wei, MA Rui, ZHANG Jin-Yue, CAI Xin-Chen, YANG Lei, TENG Feng.TDDFT Investigation and Design for Fluorescent Molecules with Push-Pull Structures[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1337-1346
461. HU Yan-Bao, PENG Jing-Bo, GU Shuo, PEI Jian-Feng, ZOU Zhong-Mei.Molecular Docking in Xin-Ke-Shu Preparation's Multi-Target Effect on Coronary Heart Disease[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1257-1264
462. PENG Yu-Ling, WANG Shu-Jun, FU Li, ZHANG Cheng-Gen, LIU Xin-Gang.Synthesis of Tailed Porphyrin Modified with Nicotinic Acid and Interactions with Human Serum Albumin[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1054-1062
463. WANG Rong, YANG Cheng-Xu, SHI Ying-Guo, SUN Yu-Zeng, LI Guo-Bao, JIN Tou-Nan, QIN Gao-Wu, LIAO Fu-Hui, LIN Jian-Hua.Phase Relationship, Structure and Cationic Distribution of Oxides in the Mn3O4-Fe2O3 System Synthesized at 1200 ℃[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1021-1029
464. GAO Yu-Fei, MENG Qing-Yuan, ZHANG Lu, LIU Jia-Qiu, JING Yu-Hang.Molecular Dynamics Simulation of Thermal Transport Properties for Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1077-1084
465. FAN Xiao-Li, LIU Yan, LIU Chong, LAU Woon-Ming.Reaction Pathways of Acetylene Adsorption on the Ge(001) Surface[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1107-1112
466. TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng.First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1063-1069
467. CAO Zhen-Feng, CHEN Qi-Bin, LU Yun-Xiang, LIU Hong-Lai, HU Ying.Electronic Absorption Spectra of Meso-Substituted Porphyrins and Their Zinc Derivatives[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1085-1093
468. LI Lan, HU Geng-Shen, LU Ji-Qing, LUO Meng-Fei.Review of Oxygen Vacancies in CeO2-doped Solid Solutions as Characterized by Raman Spectroscopy[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1012-1020
469. JIANG Qian, CHU Wei, SUN Wen-Jing, LIU Feng-Si, XUE Ying.A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1101-1106
470. LI Hui-Xue, WANG Xiao-Feng, LI Zhi-Feng, ZHU Yuan-Cheng.Photolysis Reaction of 2-Phenylbenzo[d]oxazole[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1094-1100
471. WU Lin-Feng, LI Fei-Fei, ZHANG Cong-Jie.Structure and Stability of Compounds with Planar Pentacoordinate Carbons and Planar Tetracoordinate Carbons[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1113-1119
472. ZHANG Ming-Bo, GONG Li-Dong.Evolution of the Molecular Face during the Reaction Process of F-+CH3Cl→CH3F+Cl-[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1120-1126
473. SUN De-Lin, ZHOU Jian.Dissipative Particle Dynamics Simulations on Mesoscopic Structures of Nafion and PVA/Nafion Blend Membranes[J]. Acta Phys. -Chim. Sin., 2012,28(04): 909-916
474. GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, CHEN Yong, XU Ke, HUANG Xin, ZHANG Yong-Fan.Electronic Structures of Uranyl(VI) Carbonate Complexes in the Aqueous Phase[J]. Acta Phys. -Chim. Sin., 2012,28(04): 792-798
475. LIU Bo, SUN Hong-Juan, PENG Tong-Jiang.Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(04): 799-804
476. GUO Xin, TAN See-Hua, SHANG Zhi-Jun, GUO Yu-Cong, ZHANG Yun-Hong.Confocal Raman Spectroscopy Studies on the Interactions between NH4+, NO3- and H2O in Supersaturated NH4NO3 Droplets[J]. Acta Phys. -Chim. Sin., 2012,28(04): 766-772
477. YANG Fan, LIU Ying-Liang, WANG Jian-Ping.Mid-Infrared Pump-Probe Spectroscopy of Dimeric π-Cyclopentadienyl-dicarbonyliron [CpFe(CO)2]2[J]. Acta Phys. -Chim. Sin., 2012,28(04): 759-765
478. WANG Cun-Xin, CHANG Shan, GONG Xin-Qi, YANG Feng, LI Chun-Hua, CHEN Wei-Zu.Progress in the Scoring Functions of Protein-Protein Docking[J]. Acta Phys. -Chim. Sin., 2012,28(04): 751-758
479. MAWen-Jin, LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun.Structure Characteristics and Stability of AlnO2± Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(04): 805-810
480. QIU Yi-Xiang, WANG Shu-Guang.Electronic Structures of Group IB Metal-Ethylene Complexes [N{(Me)C(Ph)N}2]M-C2H4 (M=Cu, Ag, Au)[J]. Acta Phys. -Chim. Sin., 2012,28(04): 811-817
481. YANG Zhi-Bin, DING Wei-Zhong.Reaction Pathway for Reforming Coke Oven Gas over NiO/MgO Catalyst in an Oxygen Permeation Membrane Reactor[J]. Acta Phys. -Chim. Sin., 2012,28(04): 935-941
482. WANG Qing, CHU Yan-Qiu, ZHANG Kai, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan.Effect of Alkali Metal Ions on the Dissociation of Glycine Pentapeptide in the Gas Phase[J]. Acta Phys. -Chim. Sin., 2012,28(04): 971-977
483. FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung.Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)[J]. Acta Phys. -Chim. Sin., 2012,28(03): 555-560
484. LIU Kong-Hua, LIU Lan, GAO Hong, LUO Yuan-Fang, JIA De-Min.In situ Preparation of Epoxy-Based Conductive Nanocomposites Containing Nanosilver-Decorated Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(03): 711-719
485. ZHANG Qing-You, LONG Hai-Lin, FENG Xiu-Lin, SUO Jing-Jie, ZHANG Dan-Dan, LI Jing-Ya, XU Li-Zhuang, XU Lu.MOLMAP Descriptor and Its Application to Mutagenicity Prediction[J]. Acta Phys. -Chim. Sin., 2012,28(03): 541-546
486. ZHANG Yu, MA Ning, WANG Wei-Zhou.Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited[J]. Acta Phys. -Chim. Sin., 2012,28(03): 499-503
487. YANG Dong-Hua, ZHAO Jun-Fu, ZHANG Jun-Liang, DOU Tao, WU Zhong-Hua, CHEN Zhong-Jun.Designed Synthesis and Crystallization of Fe-Al-EU-1 Zeolites Containing Framework-Iron[J]. Acta Phys. -Chim. Sin., 2012,28(03): 720-728
488. HUO Wei-Feng, LI Yi, LU Jun-Ran, YU Ji-Hong, XU Ru-Ren, LI Jing.A Computational Method for Specified Substructure Search in Inorganic Crystal Structures[J]. Acta Phys. -Chim. Sin., 2012,28(03): 536-540
489. SUN Xiang-Ting, ZHANG Dong-Ju, FENG Da-Cheng, LIU Cheng-Bu.Asymmetric Michael Addition between Nitroolefins and Sulfur Ylides Catalyzed by a Thiourea Organocatalyst[J]. Acta Phys. -Chim. Sin., 2012,28(03): 561-566
490. XU Zou-Ming, WANG Yu-Xia, DAI Peng, KONG Wei-Quan.Efficient Blue Emission from Small-Molecule Organosilicon Monomer N-(3-Trimethoxysilylethyl)ethylenediamine[J]. Acta Phys. -Chim. Sin., 2012,28(03): 733-738
491. CHEN Yu-Hang, ZHANG Chao-Min, WU Jian-Bao, LIN Qi.Effect of O/N Substitutive Doping on the Band Structure and Transport Properties of the zigzag Boron Nitride Narrow-Nanoribbons[J]. Acta Phys. -Chim. Sin., 2012,28(03): 567-572
492. LIU Cheng-Yong, YAN Jian-Xin, LIN Yi-Ji, LI Dan, FANG Xue-Ming, ZHANG Hui.Mirror Symmetry Breaking of cis-[Ni(NCS)2tren]: Special Chiral Conformations of Chelate Rings[J]. Acta Phys. -Chim. Sin., 2012,28(02): 257-264
493. XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian.Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects[J]. Acta Phys. -Chim. Sin., 2012,28(02): 331-337
494. LIU Guan-Feng, HUANG Jian-Hua.Monte Carlo Simulation on the Structures of a Nanoparticle/ Copolymer Mixed System[J]. Acta Phys. -Chim. Sin., 2012,28(02): 309-314
495. CAO Jian, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua.Effect of α-Synuclein (1-17) Peptide for Cu2+-Bound and Metal-Free Forms by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(02): 479-488
496. HAN Bing, CHU Yue-Ying, ZHENG An-Min, DENG Feng.Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores[J]. Acta Phys. -Chim. Sin., 2012,28(02): 315-323
497. LI Pei-Fang, YAN Shou-Ke, REN Zhong-Jie.An Optical Microscopy Study on the Solvent-Induced Crystalline Morphology of Ladder Polyphenylsilsesquioxane[J]. Acta Phys. -Chim. Sin., 2012,28(02): 494-498
498. LIU Jia, GUO Li-Qin, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang.Synthesis, Characterization and Properties of Salen-Type Complexes[J]. Acta Phys. -Chim. Sin., 2012,28(02): 265-272
499. KONG Xiang-Lei.Effects of Mode-Mode Coupling on Vibrational Frequency Blue Shift in Improper H-Bonded Systems[J]. Acta Phys. -Chim. Sin., 2012,28(02): 303-308
500. GAO Xiao-Ya, WEN Wen, SONG Zhi-Ying, ZHANG Ai-Ping, HAO Juan, HUANG Qian.Effects of Rare Earth Ions on the Interaction between Nano TiO2 and Bovine Serum Albumin in the Presence of Ultrasound[J]. Acta Phys. -Chim. Sin., 2012,28(02): 470-478
501. ZHANG Zhi-Yu, HAN Pei-De, ZHANG Cai-Li, ZHANG Xue, SUN Xiang-Lei, LI Yu-Ping.Electronic Structures and Optical Properties of Cu:MgF2 Crystal[J]. Acta Phys. -Chim. Sin., 2012,28(02): 324-330
502. MAN Mei-Ling, LU Chun-Hai, CHEN Wen-Kai, LI Yi, ZHANG Yong-Fan.Adsorption Properties of CO Molecules on Pt/t-ZrO2(101) Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28(01): 51-57
503. WANG Li-Geng, SHI Wei, YAO Ping, NI Zhe-Ming, LI Yuan, LIU Jiao.Microstructure and Jahn-Teller Effect of Cu-Zn-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28(01): 58-64
504. HOU Ruo-Bing, SUN Yan-Li, WANG Bei-Bei.One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs[J]. Acta Phys. -Chim. Sin., 2012,28(01): 73-77
505. DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo.CO Adsorption and Oxidation on Metal-Doped TiO2 Nanotube Arrays[J]. Acta Phys. -Chim. Sin., 2012,28(01): 44-50
506. LU Tian, CHEN Fei-Wu.Comparison of Computational Methods for Atomic Charges[J]. Acta Phys. -Chim. Sin., 2012,28(01): 1-18
507. WANG Chuan-Ge, ZENG Fan-Gui, PENG Zhi-Long, LI Xia, ZHANG Li.Kinetic Analysis of a Pyrolysis Process and Hydrogen Generation of Humic Acids of Yimin Lignite Fusain Using the Distributed Activation Energy Model[J]. Acta Phys. -Chim. Sin., 2012,28(01): 25-36
508. XU Zong-Ping, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming.Resonance Raman Spectroscopy and Density Functional Theory Investigations on the Excited State Structural Dynamics of N-Methylpyrrole-2-carboxaldehyde and Its Solvent Effect[J]. Acta Phys. -Chim. Sin., 2012,28(01): 65-72
509. HU Sheng-Zhi, XIE Zhao-Xiong, PALENIK G. J..Bond Valence Parameters for Sn(II)―X and Sn(IV)―X (X=O, S, N, C, P, As, Se, Te, F, Cl, Br, I)[J]. Acta Phys. -Chim. Sin., 2012,28(01): 19-24
510. ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi.Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2012,28(01): 78-84
511. CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun.Influence of Functional Group Decoration on Gas Adsorption in MOF-5[J]. Acta Phys. -Chim. Sin., 2012,28(01): 189-194
512. ZHANG Rui-Xia, GAO Bao-Jiao, WEI Xiao-Peng.Structure and Florescence Emission Properties of a Polymer-Rare Earth Complex Composed of Aryl Carboxylic Acid-Functionalized Polysulfone and Tb(III)[J]. Acta Phys. -Chim. Sin., 2012,28(01): 223-231
513. DU Xiao-Ming, LI Wu-Hui, HUANG Yong, WU Er-Dong.First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2793-2798
514. 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
515. ZHAO Rong-Jiao, HE Jin-Long, LI Jing, GUO Chang-Sheng, DU Yong, HONG Zhi.Terahertz Time-Domain Spectroscopy of L- and DL-Fudosteine[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2743-2748
516. LU Tian, CHEN Fei-Wu.Meaning and Functional Form of the Electron Localization Function[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2786-2792
517. TANG Jun, KANG Chao-Yang, LI Li-Min, XU Peng-Shou.Direct Graphene Growth by Depositing Carbon Atoms on Si Substrate Covered by SiC Buffer Layers[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2953-2959
518. 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
519. ZENG Yong-Ping, ZHU Xiao-Min, YANG Zheng-Hua.Car-Parrinello Molecular Dynamics Simulations of Microstructure Properties of Liquid Water, Methanol and Ethanol[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2779-2785
520. 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
521. XU Hui-Ying, WANG Wei.Interaction between Mg-Porphyrin and Nitrogen, Oxygen Heterocyclic Compounds[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2565-2570
522. 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
523. 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
524. JIANG Jin-Qiang, JIANG Tao, ZHANG Cheng-Bang, CHENG Hao, LIU Xiao-Ya, ZHANG Sheng-Wen, CHEN Ming-Qing.Inclusion Behavior of β-Cyclodextrin and Amphiphilic Telechelic Polymer C-PDMAEMA[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2691-2696
525. 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
526. 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
527. 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
528. 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
529. DOU Yu-Sheng, LI Wei, YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, SHU Kun-Xian, TANG Hong.Dynamics Simulation of Photophysical Deactivation Pathway for Stacked Thymines[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2559-2564
530. 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
531. XU Hai-Song, LI Xiao-Qin, ZENG Yi.Statistical Coupling Analysis of a SH3 Domain Sequence Set[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2447-2456
532. 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
533. 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
534. ZHANG Fu-Chun, ZHANG Wei-Hu, DONG Jun-Tang, ZHANG Zhi-Yong.Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2326-2332
535. 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
536. 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
537. 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
538. 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
539. 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
540. 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
541. 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
542. 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
543. 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
544. 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
545. 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
546. 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
547. PENG Xuan, ZHANG Qin-Xue, CHENG Xuan, CAO Da-Peng.Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2065-2071
548. 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
549. HUO Wei-Feng, GAO Na, YAN Yan, LI Ji-Yang, YU Ji-Hong, XU Ru-Ren.Decision Trees Combined with Feature Selection for the Rational Synthesis of Aluminophosphate AlPO4-5[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2111-2117
550. 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
551. 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
552. 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
553. 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
554. 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
555. 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
556. XU Pei-Jun, TANG Yuan-Yuan, ZHANG Jing, ZHANG Zhi-Bo, WANG Kun, SHAO Ying, SHEN Hu-Jun, MAO Ying-Chen.Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1839-1846
557. 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
558. 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
559. 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
560. 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
561. 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
562. 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
563. 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
564. 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
565. 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
566. 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
567. 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
568. 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
569. 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
570. 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
571. 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
572. CAO Xiao-Wei, LIU Wen-Hua, LI Xin-Ran, WANG Rong, WU Xia-Qin.SERS Spectroscopic Characterization and Analysis of the Molecular Structure of Linkage Monolayers in Assembled Gold Nanoparticle Films[J]. Acta Phys. -Chim. Sin., 2011,27(07): 1600-1608
573. 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
574. 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
575. ZHAI Dong, ZHAO Liang, PAN Hui-Fang, ZHAO Zhen, DUAN Ai-Jun, GAO Jin-Sen, CHEN Yu.Monte Carlo Investigation into C4 Hydrocarbon Adsorption in FAU, BEA and LTL Zeolites[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1400-1406
576. 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
577. 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
578. 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
579. 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
580. 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
581. 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
582. 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
583. 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
584. 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
585. 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
586. 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
587. 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
588. 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
589. 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
590. 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
591. 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
592. 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
593. 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
594. 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
595. 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
596. 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
597. 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
598. 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
599. YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, ZHU Yi-Min, DOU Yu-Sheng.Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines[J]. Acta Phys. -Chim. Sin., 2011,27(04): 825-830
600. LIAO Rui-Jin, ZHU Meng-Zhao, ZHOU Xin, YANG Li-Jun, YAN Jia-Ming, SUN Cai-Xin.Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media[J]. Acta Phys. -Chim. Sin., 2011,27(04): 815-824
601. 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
602. 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
603. 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
604. 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
605. 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
606. 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
607. 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
608. CAO Yun-Zhu, WEI Dong-Ming, REN Dong-Xue, CHEN Chen, XING Yong-Heng, SHI Zhan.Design, Synthesis and Mimic Catalytic Activity of a Vanadium Haloperoxidase Conformation Model Molecule[J]. Acta Phys. -Chim. Sin., 2011,27(03): 539-546
609. 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
610. 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
611. 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
612. 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
613. 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
614. AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li.Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2011,27(03): 553-558
615. 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
616. 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
617. 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
618. 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
619. 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
620. 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
621. ZHONG Chong-Gui, FANG Jing-Huai, YANG Jian-Hua, DONG Zheng-Chao, JIANG Xue-Fan.Electronic and Band Structures of Hexagonal Multiferroic HoMnO3[J]. Acta Phys. -Chim. Sin., 2011,27(02): 388-394
622. 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
623. DAI Xian-Qi, LI Yan-Hui, ZHAO Jian-Hua, TANG Ya-Nan.Effects of Vacancy and Boron Doping on Si Adsorption on Graphene[J]. Acta Phys. -Chim. Sin., 2011,27(02): 369-373
624. 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
625. 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
626. 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
627. 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
628. 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
629. 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
630. JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang.Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H2O System[J]. Acta Phys. -Chim. Sin., 2011,27(01): 65-70
631. 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
632. 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
633. 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
634. 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
635. 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
636. 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
637. 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
638. 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
639. PENG Kai-Mei, SHAO Wen-Li, WANG Hua-Hua, YING Xiao, WANG Hui, JI Liang-Nian, LIU Hai-Yang.Effects of Solvents on the Spectral Properties of Gallium Corrole[J]. Acta Phys. -Chim. Sin., 2011,27(01): 199-206
640. 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
641. 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
642. BAI Ming-Ze, CHENG Li, TANG Hong, DOU Yu-Sheng.Molecular Dynamics Simulation of the Laser-Induced Melting of an Al Nanofilm[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3143-3149
643. 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
644. 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
645. 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
646. 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
647. 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
648. 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
649. 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
650. ZHANG Dong-Feng, NIU Li-Ya, GUO Lin.Solution Synthesis Strategies for Hierarchical Nanostructures[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2865-2876
651. 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
652. 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
653. LIU Yan-Yan, CHEN Pan-Ke, LUO Jian-Hui, ZHOU Ge, JIANG Bo.Molecular Simulation of Dilute Polyacrylamide Solutions[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2907-2914
654. 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
655. 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
656. 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
657. 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
658. 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
659. ZHANG Ding-Lin, YANG Chao-Fen, SUN Ya-Ping, FU Hai-Yan, LI Rui-Xiang, CHEN Hua, LI Xian-Jun.Asymmetric Hydrogenation of Acetophenone Catalyzed by RuCl2(TPP)3 Supported on Hydroxyapatite Modified with Chiral Amine[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2711-2718
660. 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
661. FAN Yu-Qin, HE A-Ling.Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2801-2806
662. HE Xiao-Dan, JIANG Dan, CHEN Chen, CHU Yan-Qiu, DING Chuan-Fan, WENG Zhi-Jie, LI Jian-Qi.Non-Covalent Complexes of the Antidepressant Compound SIPI5358 with Cyclodextrins[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2604-2612
663. WANG Wen-Qing, SHEN Xin-Chun, GONG Yan.Cryogenic Magnetic Transition of D- and L-Alanine: Magnetic Field Dependence of Specific Heat and DC Magnetic Susceptibility[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2597-2603
664. 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
665. 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
666. 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
667. 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
668. 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
669. 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
670. 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
671. XU Yu-Qun, ZHANG Jun, YUAN Bing-Kai, DENG Ke, YANG Rong, QIU Xiao-Hui.Electric Field Assisted Hopping of Tert-Butylamine on Cu(111) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2686-2690
672. 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
673. FENG Jin-Ling, ZHANG Jian-Guo, ZHANG Tong-Lai, CUI Yan.Synthesis, Crystal Structure, Thermal Behavior and Sensitivity of [Mn(AZT)2(H2O)4] (HTNR)2·4H2O[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2410-2416
674. 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
675. 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
676. 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
677. 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
678. 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
679. PAN Shan-Fei, HU Gui-Xiang, LV Yang, ZOU Jian-Wei, YU Qing-Sen.QSPRModel Analysis on the Solubility of Organic Compounds in Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2494-2502
680. 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
681. 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
682. 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
683. 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
684. GAO Yuan, XU Guo-Hua, AN Yue.Variation of Surface Potential of Alkanethiol Self-Assembled Monolayers with Different Chain Lengths on a Gold Substrate[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2211-2216
685. HUANG Yong-Qi, LIU Zhi-Rong.Intrinsically Disordered Proteins: the New[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2061-2072
686. 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
687. 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
688. WU Ping-Fan, ZHANG Jin, WEI Yong-Ge.Controlled Assembly of Organoimido Derivatized Polyoxometalates[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1801-1810
689. 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
690. 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
691. 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
692. 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
693. GAO Meng, YAO Xin-Qiu, SHE Zhen-Su, LIU Zhi-Rong, ZHU Huai-Qiu.Intermediate Structure and Slow HydrationWater Dynamics in Protein Folding Process[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1998-2006
694. 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
695. ZHAO Jun, ZHENG Ming-Xian, LIN Yi-Ji, CHEN Yuan-Chuan, RUAN Yuan-Ping, ZHANG Hui.Inclusion Resolution of 1,1'-Bi-2-naphthol: Crystal Structure and CD Spectroscopy of the Inclusion Complexes[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1832-1836
696. 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
697. 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
698. ZHAI De-Wei, YUE Ying-Hong, HUA Wei-Ming, GAO Zi.Esterification and Transesterification on Al2O3-Doped Sulfated Tin Oxide Solid Acid Catalysts[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1867-1872
699. 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
700. 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
701. 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
702. DING Yuan-Fa, ZHANG Yue, ZHANG Da-Hai, LI Zhong-Ping.Atomic Charge Transfer and Ensemble Selection inMolecular Dynamics Simulation of Vitreous Silica[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1651-1656
703. 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
704. 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
705. 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
706. 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
707. 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
708. 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
709. 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
710. 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
711. 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
712. 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
713. 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
714. 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
715. 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
716. XU Ling, TANG Chao-Qun, HUANG Zong-Bin.Light Absorption Properties of V-Doped Anatase TiO2[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1401-1407
717. 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
718. 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
719. 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
720. 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
721. 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
722. 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
723. 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
724. 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
725. 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
726. 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
727. 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
728. 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
729. MAO Xiao-Bo, WANG Chen-Xuan, LIU Lei, MA Xiao-Jing, NIU Lin, YANG Yan-Lian, WANG Chen.Study on the Fine Structure of Polypeptides at Solid-Liquid Interfaces by Scanning Tunneling Microscopy[J]. Acta Phys. -Chim. Sin., 2010,26(04): 850-861
730. 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
731. 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
732. JIANG He, WANG Jin-Bo, XIONG Wei, JIA Yun, QIN Rui-Xiang, LIU De-Rong, CHEN Hua.Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by RuCl2[(S)-P-Phos]-[(S)-DAIPEN][J]. Acta Phys. -Chim. Sin., 2010,26(03): 675-678
733. 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
734. 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
735. ZHONG Chong-Gui, JIANG Qing, DONG Zheng-Chao, FANG Jing-Huai, CAO Hai-Xia.Magnetism and Electronic Structures of Triangular Lattice Antiferromagnetic CuFeO2[J]. Acta Phys. -Chim. Sin., 2010,26(03): 769-774
736. 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
737. QIAN Bao-Hua, MA Wei-Xing, LU Lu-De, YANG Xu-Jie, WANG Xin.Synthesis, Characterization, Crystal Structure and Quantum Chemistry Calculation of an Arenedisulfonate Bridged Zn(II) Coordination Polymer[J]. Acta Phys. -Chim. Sin., 2010,26(03): 610-616
738. 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
739. 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
740. 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
741. 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
742. 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
743. 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
744. 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
745. 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
746. XIAO Hong-Yan, ZHEN Zhen, SUN Huan-Quan, CAO Xu-Long, LI Zhen-Quan, SONG Xin-Wang, CUI Xiao-Hong, LIU Xin-Hou.Molecular Dynamics Simulation of Anionic Surfactant at the Water/n-Alkane Interface[J]. Acta Phys. -Chim. Sin., 2010,26(02): 422-428
747. 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
748. 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
749. GUO Ci, LIU Cui, YANG Zhong-Zhi.Mobility of Na+ in a G-Quadruplex[J]. Acta Phys. -Chim. Sin., 2010,26(02): 478-486
750. SHI Jian-Cheng, DONG Tao.Control of Vibrational Biresonance in a CalciumIon System[J]. Acta Phys. -Chim. Sin., 2010,26(02): 487-494
751. 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
752. 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
753. YANG Zhi-Bin, ZHANG Yu-Wen, ZHANG Yun-Yan, DING Wei-Zhong, SHEN Pei-Jun, LIU Yong, ZHOU Yu-Ding, HUANG Shao-Qing.Hydrogen Production fromCoke Oven Gas byMethane Reforming: Thermodynamic Analysis and Experimental Study[J]. Acta Phys. -Chim. Sin., 2010,26(02): 350-358
754. 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
755. 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
756. 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
757. 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
758. 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
759. 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
760. 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
761. 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
762. 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
763. 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
764. 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
765. FENG Chang-Jun.Mathematical Model for Retention Indices, Chiral Index and Electrotopological State Indices for AtomTypes of Chiral Organic Acids[J]. Acta Phys. -Chim. Sin., 2010,26(01): 193-198
766. 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
767. 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
768. 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
769. 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
770. 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
771. 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
772. 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
773. LV Ran, GAO Tao, LI Xi-Bo, LUO Jiang-Shan, TANG Yong-Jian.Elastic and Thermodynamic Properties of Zinc-Blende ZnTe under High Temperature and Pressure[J]. Acta Phys. -Chim. Sin., 2010,26(01): 13-17
774. 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
775. 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
776. 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
777. ZHANG Sheng-Fei, SUN Li-Li, XU Jun-Bo, ZHOU Han, WEN Hao.Dissipative Particle Dynamics Simulations on the Structure of Heavy Oil Aggregates[J]. Acta Phys. -Chim. Sin., 2010,26(01): 57-65
778. 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
779. XU Xin, WANG Xiao-Jing, HU Zhong-Hua, LIU Ya-Fei, WANG Chen-Chen, ZHAO Guo-Hua.Influence of Sol-Gel and Dip-Hydrothermal Preparation Methods on Structure and Performance of TiO2/AC Photocatalysts[J]. Acta Phys. -Chim. Sin., 2010,26(01): 79-86
780. WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao.Direct Ab initio Dynamics on the Reaction o fMethanethiol and Hydrogen Atom[J]. Acta Phys. -Chim. Sin., 2010,26(01): 183-187
781. 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
782. 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
783. 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
784. 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
785. 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
786. HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue.QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2524-2530
787. 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
788. 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
789. 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
790. 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
791. 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
792. 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
793. 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
794. LI Xiao-Jing, LI Jing, WANG Chuan-Kui.Two-Photon Absorption Properties of Two Kinds of Compounds with Fluorene as Centre[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2319-2324
795. 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
796. 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
797. 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
798. XU Si-Chuan, MA Li-Ying, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, ZHANG Xing-Kang.H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2312-2318
799. 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
800. 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
801. 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
802. 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
803. LI Xu, XU Sheng-Hua, SUN Zhi-Wei.Brownian Dynamics Simulation of the Influence of Hydrodynamic Interaction on Particle Coagulation[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2130-2136
804. CHEN Fei-Wu, ZHAO Xiao-Hong.Iterative Solution of Large-Scale Linear Equations[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2143-2146
805. LIU Yan-Zhu, ZHANG Ling, LI Xia, LI Yong-Xiu.Comparison among the Spectral Properties ofMethyl Salicylate and Its Nitration Products by Iron (III) Nitrate[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2118-2122
806. 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
807. CHEN Song, MA Chun-An, CHU You-Qun, MAO Xin-Biao, BAI Yun-Shan, CHEN Liang.Effect of the Interaction between Nitrobenzene and Ionic Liquids on the Transfer Coefficient of the Nitrobenzene Electrochemical Reduction[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2005-2010
808. 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
809. 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
810. 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
811. WANG Wei-Ning, LI Hong-Qi, ZHANG Yan, ZHANG Cun-Lin.Correlations between Terahertz Spectra and Molecular Structures of 20 Standard α-Amino Acids[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2074-2079
812. 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
813. 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
814. GUO Qing-Lian, LI Ran, JIANG Feng-Lei, TU Jian-Cheng, LI Lin-Wei, LIU Yi.Characterization of the Interactions between Itraconazole and Human and Bovine Serum Albumins by a Spectroscopic Method[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2147-2154
815. 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
816. 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
817. SUN Qiang, SHI Jin-Sheng.s1p1 Configurational Energy Levels in Different Hosts[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2137-2142
818. 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
819. 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
820. 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
821. 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
822. 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
823. DU Xiao-Ming, WU Er-Dong.Modeling the Supercritical Adsorption of Hydrogen on A-and X-Type Zeolites with a Lattice Density Function[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1823-1828
824. 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
825. 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
826. 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
827. 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
828. 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
829. 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
830. 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
831. 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
832. 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
833. 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
834. WEI Qing, XU Bao-En, SUN Cui-Hong, LI Xiao-Yan, MENG Ling-Peng, REN Lei.Reaction Mechanism and Topological Analysis of Electronic Density for the Reaction of HNCS with Cl[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1623-1628
835. CAO Yu-Cai, LI You.Dearsenication of Liquid Hydrocarbons and Interaction between Arsenic Compounds and Cuprous Probes[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1495-1503
836. 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
837. 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
838. 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
839. 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
840. 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
841. ZHAO Jian-Wei, LIU Hong-Mei, NI Wen-Bin, GUO Yan, YIN Xing.Electron Transfer Studied at theMolecular Level[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1472-1480
842. 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
843. 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
844. 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
845. 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
846. LI Jun, FENG Jie, LI Wen-Ying.Thermochemical Reaction Representation of Shenfu Dongshen Inertinite and Vitrinite[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1311-1319
847. SHAO Shuang, QIU Jin.Effecting of Metal Ions on the Interaction between Zidovudine and Bovine Serum Albumin[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1342-1346
848. 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
849. 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
850. PANG Xian-Yong, XING Bin, WANG Gui-Chang, YOSHITADA Morikawa, JUNJI Nakamura.Formate Adsorption on Cu(110), Ag(110) and Au(110) Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1352-1356
851. TAO Chang-Gui, FENG Hai-Jun, ZHOU Jian, LV Ling-Hong, LU Xiao-Hua.Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1373-1378
852. LIU Ying, ZHAO Xu, PAN Yan, ZHAO Jing-Zhe, WANG Zi-Chen.Facile Preparation of Hollow Hydroxyapatite Microspheres[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1467-1471
853. 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
854. 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
855. 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
856. 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
857. 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
858. ZENG Fan-Gui, JIA Jian-Bo.Reaction Types and Kinetics of Methane Generation from Huolinhe Lignite Pyrolysis by TG/MS Experiment and Quantum Chemical Calculations[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1117-1124
859. 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
860. ZHANG Li, NIU Shu-Yun, JIN Jing, SUN Li-Ping, SHI Zhong-Feng, LI Lei.Preparation and Light-Induced Surface Electron Behavior of Ni(II) Based on Aromatic Polycarboxyl Acids[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1161-1166
861. 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
862. 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
863. 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
864. 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
865. 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
866. 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
867. ZHAI Cui-Ping, LIU Xue-Jun, ZHAO Yang, WANG Jian-Ji.NMR Study on the Aggregation of [C4mim][BF4] in D2O and CDCl3[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1185-1189
868. 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
869. 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
870. 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
871. MA Yan-Yun, ZENG Jie, XIA You-Nan.Synthesis of Gold Nanostructures with Controlled Morphologies from AuCl(Oleylamine) Complex[J]. Acta Phys. -Chim. Sin., 2009,25(05): 1026-1032
872. 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
873. 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
874. KONG Hao, LIU Xin-Guo, XU Wen-Wu, ZHANG Qing-Gang.A Quasi-Classical Trajectory Study on the Effect of Reagent Vibrational Excitation on the Reaction of He+H+2→HeH++H[J]. Acta Phys. -Chim. Sin., 2009,25(05): 935-940
875. 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
876. WANG Jie, XU Sheng-Hua, SUN Zhi-Wei, ZHOU Hong-Wei.Immobilization of Charged Colloidal Crystals in a Polymer Matrix[J]. Acta Phys. -Chim. Sin., 2009,25(05): 970-976
877. LEI Qiang-Hua, CHEN Chang-An, XIONG Yi-Fu.Thermodynamic Hydrogen Isotopic Effect of Mg2NiQ6 (Q=H, D, T)[J]. Acta Phys. -Chim. Sin., 2009,25(05): 941-946
878. XIE Hui, LIU Chao, LIU Bin-Wu.Molecular Dynamics Simulation of Gas Mixture Flow in Nanochannel[J]. Acta Phys. -Chim. Sin., 2009,25(05): 994-998
879. 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
880. LIU Xia, ZHENG Yu-Gui.Inhibition Behavior of Two Imidazoline-Based Inhibitors with Different Hydrophilic Groups in Single Liquid Phase and Liquid/Particle Two-Phase Flow[J]. Acta Phys. -Chim. Sin., 2009,25(04): 713-718
881. 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
882. 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
883. 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
884. 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
885. 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
886. 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
887. 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
888. 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
889. 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
890. 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
891. 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
892. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
893. 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
894. HOU Ji-Xuan, SI Li-Ming.Optimization Theory for Neighbor List Algorithmin Fluid System Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(03): 430-434
895. LIU Yi-Liang, YANG Bin-Wei, JIANG Gang.Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(03): 435-440
896. 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
897. SHAO Qing; LV Ling-Hong; LU Xiao-Hua; WEI Ming-Jie; ZHU Yu-Dan; SHEN Wen-Feng.Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement[J]. Acta Phys. -Chim. Sin., 2009,25(03): 583-589
898. DU Xiao-Ming, WU Er-Dong.Behavior of Adsorbed Hydrogen Molecules on Zeolites[J]. Acta Phys. -Chim. Sin., 2009,25(03): 549-554
899. 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
900. 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
901. 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
902. LIU Shu-Bin.Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Phys. -Chim. Sin., 2009,25(03): 590-600
903. 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
904. ZHANG Guo; BAI Fu-Quan; ZHOU Xin; LIU Tao; PAN Qing-Jiang; FU Hong-Gang; ZHANG Hong-Xing.Adsorption of Thiophene and the Mixture of Thiophene and Iso-octane on MCM-22 Zeolite by Monte Carlo Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(02): 218-222
905. 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
906. PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
907. LI Xu; XU Sheng-Hua; SUN Zhi-Wei.A Brownian Dynamics Simulation to Study the Influence of Gravity on the Process of Particle Coagulation in Suspension[J]. Acta Phys. -Chim. Sin., 2009,25(02): 207-212
908. XI Hai-Tao; GAO Ya-Jun; SUN Xiao-Qiang; YIN Kai-Liang; CHEN Cheng-Lung.Binding Energy of the Electron Acceptor Cyclobis (Paraquat-Phenylene) Tetracationic Cyclophane and Electron Donating Phenyl Ether Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(02): 377-381
909. WANG Yan; ZENG Xiao-Lan; WANG Ling.Diels-Alder Reactions between Silabenzenes and Dienophiles[J]. Acta Phys. -Chim. Sin., 2009,25(02): 371-376
910. ZHAO Wei; WANG Chang-Sheng.Effects of Substituents on the Reaction Barriers of the Intramolecular α-Hydrogen Transfer in Organometallic TantalumComplexes[J]. Acta Phys. -Chim. Sin., 2009,25(02): 360-364
911. 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
912. 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
913. HOU Ruo-Bing; LI Wei-Wei; YI Xiang-Hui.Molecular Geometries and Electronic Structures of Adducts between 2’-Deoxycytidine-5’-monophosphate Acid and Hydroxyl Radical[J]. Acta Phys. -Chim. Sin., 2009,25(02): 291-298
914. CHEN Shan-Jun; DAI Wei; LUO Jiang-Shan; TANG Yong-Jian; WANG Chao-Yang; SUN Wei-Guo.Simulation of Methane Adsorption in AFS Molecular Sieves[J]. Acta Phys. -Chim. Sin., 2009,25(02): 285-290
915. DU Ye-Ping; CHEN Jing-Chao; FENG Jing.Mechanical Properties and Electronic Structures of Various SnO2 Crystal Structures[J]. Acta Phys. -Chim. Sin., 2009,25(02): 278-284
916. ZHAO Qing-Xun; GENG Bo; WANG Shu-Biao; BIAN Fang; GUAN Li; LIU Bao-Ting.Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing[J]. Acta Phys. -Chim. Sin., 2009,25(01): 183-186
917. LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong.Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 121-125
918. LI Xiang-Fu; CHEN Hong-Shan; MENG Fan-Shun; LIU Bai-Xing.Melting Behavior of (AgI)n Clusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(01): 103-106
919. LIU Jun; LIU Yu; CHEN Xi-Ming; DONG Hui-Ning.Electronic Structures of New Half-Metal Material CrFe2O4[J]. Acta Phys. -Chim. Sin., 2009,25(01): 107-112
920. 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
921. YOU Hui; ZHAO Bo; WANG Zheng-Wu.Mesoscopic Simulation on Phase Behavior of Sodium Polyoxyethylene Fatty Alcohol Sulfate in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 67-73
922. 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
923. 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
924. YU Yan-Chun; XIAO He-Ming.Synthesis, Structure and Hydration of Sodium Dioleyl Sulfosuccinate[J]. Acta Phys. -Chim. Sin., 2009,25(01): 30-34
925. QU Shuang-Shuang; SUN Wei-Guo; WANG Yu-Jie; FAN Qun-Chao.Full Vibrational Energy Spectra and Dissociation Energies for Some Electronic States of Diatomic Halogen Molecules[J]. Acta Phys. -Chim. Sin., 2009,25(01): 13-18
926. TU Zhe-Yan; LI Xiang-Yuan; FU Ke-Xiang; HE Fu-Cheng.A Sphere-Interface Model for the Solvent Reorganization Energy in an Electron Transfer Reaction at the Solvent/Conductor Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 1-5
927. LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu.Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 6-12
928. FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua.Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Phys. -Chim. Sin., 2009,25(01): 187-190
929. 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
930. YU De-Cai; CAO Wen-Juan; YU Xu-Dong.Scale of Element Electronegativity by Intensive Electrostatic Potential of Atomic Nucleus and Quantity of Electricity of Atomic Valence Shell[J]. Acta Phys. -Chim. Sin., 2009,25(01): 155-160
931. LI Jun, FENG Jie, LI Wen-Ying, CHANG Hai-Zhou, XIE Ke-Chang.Determining Influences of the Aggregative State of Deoxidized Coal on Its Extraction by Molecular Mechanics and Molecular Dynamics Analysis[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2297-2303
932. LIU Ya-Ming, DAI Xian-Qi, YAO Shu-Wen, HOU Zhen-Yu.Adsorbed-H Induced Metallization of ZnO(10-10) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2293-2296
933. 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
934. 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
935. 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
936. CHEN Xin, LI Ying.Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2229-2235
937. 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
938. CHEN Wen-Bin, TAO Xiang-Ming, SHANG Xue-Fu, TAN Ming-Qiu.STM Images of a W(100) c(2×2) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2185-2190
939. SHEN Xin-Chun, WANG Wen-Qing, GONG Yan, ZHANG Yan.Dynamical Spin Chirality and Magnetoelectric Effect of α-Glycine[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2153-2158
940. 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
941. GAO Li-Guo; SONG Xiao-Li; CHEN Xiao-Xia; WANG Yong-Cheng.C—S Activation of CS2 by Y+ in Gas Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2083-2088
942. YUAN Kun; LIU Yan-Zhi; ZHU Yuan-Cheng; ZHANG Ji.Hydrogen-Bonded Complex between Ozone and Thioperoxy Radical in Gas-Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2065-2070
943. LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms of HCHO+X(X=F, Cl, Br)[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2053-2058
944. 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
945. CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing.Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2042-2046
946. YANG Zhen; YANG Xiao-Ning; XU Zhi-Jun.Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2047-2052
947. 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
948. 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
949. NI Jie; LI An-Yong; YAN Xiu-Hua.Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)1≤n≤3[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2000-2006
950. FENG Jing; CHEN Jing-Chao; XIAO Bing; DU Ye-Ping; WANG Sheng-Hao; ZHANG Li-Juan.Oxidation and Thermodynamic Properties of Ag-Sn Alloy[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2007-2012
951. 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
952. CHU Yan-Qiu; PAN Ting-Ting; DAI Zhao-Yun; YU Zhuo-Wei; ZHENG Song-Bai; DING Chuan-Fan.Probing Non-Covalent Complexes of Glutathione with D-Amino Acids by Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1981-1987
953. 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
954. 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
955. YANG Xiao-Feng; QIN Zhang-Feng; WANG Jian-Guo.A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2128-2132
956. MA Guo-Zheng; QIU Ya-Fang; NAN Jun-Min; XIAO Xin.DNA Minor Groove Binding by Diamidine:Water Molecule in Ligand Recognition[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1917-1921
957. 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
958. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
959. ZHANG Hai-Quan; YANG Bing; YANG Guang-Di; MA Yu-Guang.Investigation on Conformation of a Series of Functional Bridged Biphenyl Containing Seven-Member Heterocycle by X-ray Single Crystal Diffraction[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1879-1883
960. 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
961. XU Zhi-Guang; XU Xuan; YUAN Chuan-Neng.Molecular Docking on Taxotere Binding to αβ-Tubulin[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1839-1844
962. 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
963. 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
964. LI Xiao-Feng; ZHAO Li-Feng; SUN Huai.Comparison of GEMC and GDI Methods in Prediction of the Fluid Vapor-liquid Equilibrium[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1824-1830
965. 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
966. HU Jian-Ping; KE Guo-Tao; CHANG Shan; CHEN Wei-Zu; WANG Cun-Xin.Conformational Change of HIV-1 Viral DNA after Binding with Integrase[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1803-1810
967. WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong.Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1756-1760
968. 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
969. 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
970. 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
971. LEI Xue-Ling; ZHU Heng-Jiang; WANG Xian-Ming; LUO You-Hua.Study on Structures and Properties of ZrnB(n=1-13) Clusters Using DFT[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1655-1661
972. 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
973. 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
974. 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
975. LIU Hai-Yang; LI Li; YING Xiao; WANG Xiang-Li; XU Zhi-Guang; LIAO Shi-Jun; CHANG Chi-Kwong.DFT Calculations on Manganese(III)5,10,15-Tris(pentafluorophenyl)-Corrole[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1602-1608
976. 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
977. QIU Wei-Wei; LIN Meng-Hai.Aromaticity of Transition-Metal Clusters Nbn, Con (n≤4) and NbxCoy (x+y≤8)[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1573-1578
978. 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
979. 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
980. WANG Jun-Xia; YU Feng; LIU Jing; LIU Shi-Lin; ZHOU Xiao-Guo.Reaction Mechanism of Hydroxyl Anion with Benzene[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1393-1399
981. LI Yan-Wei; YAO Jin-Huan; YANG Chuan-Lu.Electron Transport Properties of DiphenylacetyleneMolecular Wire[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1445-1450
982. MAO Rong-Rong; LV Yang; ZHOU Li-Chuan; LI Qin-Ning; LI Shen-Min.Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Argon Solution[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1451-1458
983. 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
984. 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
985. TIAN Zhen-Ning; XU Xuan.Theoretical Study on the Isomers of [M(CO)3(PPh2py)2] (M=Fe, Ru) Complex[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1482-1486
986. SUN Zhe; SONG Hai-Hua.Stratification in Bimodal Polymer Brushes[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1487-1492
987. ZENG Yu-Yao; ZHANG Bing-Jian.Designed Metal-Organic Frameworks Based on MOF-5 and Their Methane Adsorption Calculation by Grand Canonical Monte
Carlo Method[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1493-1497

988. DENG Wen-Ping, XU Gang, WAN Lei, LIU An-Wen, GAO Bo, DU Jun-He, HU Shui-Ming, CHEN Yang.Apparatus for High-Resolution Solid Hydrogen Matrix Isolation Spectroscopy and Its Application[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1329-1334
989. LV Cun-Qin; LING Kai-Cheng; SHANG Zhen-Feng; WANG Gui-Chang.Adsorption of Methyl, Amido and Methylamine Species on the Clean and C(N, O) Modified Mo(100) Surfaces[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1366-1370
990. 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
991. XU Bao-En; LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHANG Ping; LIU Zhan-Rong.Reaction Mechanisms and Topological Studies of Electronic Density on the Reaction of CH3SH with CN·Radical[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1245-1251
992. YUAN Kun; LIU Yan-Zhi; LV Ling-Ling; MA Wei-Chao.Halogen Bond and Hydrogen Bond Interactions between (CH3)2S and HOCl[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1257-1263
993. LV Jin; XU Xiao-Hong; WU Hai-Shun.Structure and Magnetismof (CoCr)n (n=1-5) Alloy Clusters[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1252-1256
994. LIU Min; ZHU Lan-Ying; LI Bin; ZHAO Qiang; SUN De-Zhi; LIN Rui-Sen.Thermodynamics of Dilution of N,N-Dimethylformamide in Aqueous Sodium Chloride Solutions at Different Concentrations[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1316-1320
995. LIU Zhen-Hua; AO Guo-Jun; ZHANG Tong-Lai; YANG Li; ZHANG Jian-Guo; ZANG Yan.Synthesis, Crystal Structure and Thermal Analysis of (TAGH)2(TNR)[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1155-1159
996. 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
997. XUAN Wei-Min; ZOU Fang; CHEN Lei-Qi; FANG Xue-Ming; LIAN Wei; ZHANG Hui.Mechanism of Absolute Asymmetric Synthesis and Solid-State CD Spectroscopy of BPOB[J]. Acta Phys. -Chim. Sin., 2008,24(06): 955-960
998. MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min.Isomerization and Conformation Transformation of Triazane[J]. Acta Phys. -Chim. Sin., 2008,24(06): 981-986
999. FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying.A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1053-1057
1000. AI Hong-Qi; YANG Ai-Bin; LI Yun-Gang.Theoretical Study on the Interactions between Zn2+ and Adenine Isomers in Aqueous Phase[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1047-1052
1001. YUAN Xian-Rui; LIU Ying-Hua; LI Run-Yan; CHEN Xiao-Xia.Experimental and Theoretical NMR Study of (s)-Doxazosin[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1058-1062
1002. LI Zhi-Wei; ZHAO Cun-Yuan; CHEN Liu-Ping.Structures and Aromaticities of As-5, [As5M]-, and [As5MAs5]2- (M=Ti, Zr, Hf)[J]. Acta Phys. -Chim. Sin., 2008,24(05): 755-759
1003. WANG Wen-Qing; SHEN Xin-Chun; GONG Yan.Magnetic Chirality Transitions of D- and L-Alanine[J]. Acta Phys. -Chim. Sin., 2008,24(05): 743-748
1004. 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
1005. ZHANG Jin; ZHANG Tong-Lai; YANG Li; ZHANG Jian-Guo; CUI Yan.Preparation, Crystal Structure and Thermal Decomposition Character of [Ni(CHZ)3]SO4·3H2O[J]. Acta Phys. -Chim. Sin., 2008,24(05): 760-766
1006. DING Yuan-Fa; ZHANG Yue; ZHANG Fan-Wei; ZHANG Da-Hai; LI Zhong-Ping.Interatomic Potentials of Silica Glass for Molecular Dynamics Simulation at High Temperature[J]. Acta Phys. -Chim. Sin., 2008,24(05): 788-792
1007. ZHAO Xiao-Hong; CHEN Fei-Wu; WU Jian; ZHOU Qiao-Long.Iterative Calculations of a Few Lowest Eigenvalues and Corresponding Eigenvectors of Large Generalized Eigenvalue Problem[J]. Acta Phys. -Chim. Sin., 2008,24(05): 823-826
1008. YUAN Kun; LIU Yan-Zhi; LV Ling-Ling.Red Shift Hydrogen Bond of Open-Shell (CH3)2S(O)…HOO Complexes in Gas Phase: Structures and Properties[J]. Acta Phys. -Chim. Sin., 2008,24(05): 861-867
1009. LI Wei; RONG Hua; WU Xin-Min; CHEN Zhong-Yuan.Microwave Synthesis, Characterization and Theoretical Study of para-Toluenesulfonic Acid Threonine Salt and Its Ester Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(05): 868-872
1010. YU De-Cai; CAO Wen-Juan; YU Xu-Dong; LI Ya-Juan.Synthetic Scale of Ionic Radius by Inoic Mass-to-Electricity and Factor of Phase Difference[J]. Acta Phys. -Chim. Sin., 2008,24(05): 880-884
1011. LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong.Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Phys. -Chim. Sin., 2008,24(05): 901-904
1012. 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
1013. TIAN Yan; HE Tian-Jing; CHEN Dong-Ming; LIU Fan-Chen.Reaction Mechanism and Kinetics for the Reaction of ·OH+CH3CN[J]. Acta Phys. -Chim. Sin., 2008,24(04): 587-594
1014. HU Xiao-Chun; ZHANG Tong-Lai; QIAO Xiao-Jing; YANG Li; ZHANG Jian-Guo; CUI Yan; ZHANG Jin.Crystal Structure and Thermal Decomposition of 5-Aminotetrazole Trinitrophloroglucinolate[J]. Acta Phys. -Chim. Sin., 2008,24(04): 576-580
1015. GENG Chun-Yu; DING Li-Ying; HAN Qing-Zhen; WEN Hao.Influence of Gas Molecule on Stability of Methane Hydrate[J]. Acta Phys. -Chim. Sin., 2008,24(04): 595-600
1016. 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
1017. 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
1018. LIANG Xiao-Qin; PU Xue-Mei; TIAN An-Min.Structures and Properties of s-Triazine Derivations Substituted by Substitutent Groups Containing Nitrogen[J]. Acta Phys. -Chim. Sin., 2008,24(04): 639-645
1019. 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
1020. LIANG Chu; LI Guang-Xu; LAN Zhi-Qiang; LIU Yi-Xin; WEI Wen-Lou; GUO Jin.Bond Characters and Thermodynamic Stabilities of LiAlH4 and Li3AlH6[J]. Acta Phys. -Chim. Sin., 2008,24(04): 686-690
1021. LI Wen-Zuo; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)[J]. Acta Phys. -Chim. Sin., 2008,24(04): 720-724
1022. 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
1023. LI Xu-Dong; HUANG Qin; XU Xiao-Jie.Target-Ligand Space Distribution of the Compound Sets from Xuefu Zhuyu Decoction, a Traditional ChineseMedicinal Recipe[J]. Acta Phys. -Chim. Sin., 2008,24(04): 547-551
1024. 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
1025. ZHANG Cai-Yun; CUI Li-Ya; WU Hai-Shun.Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X=Be,Mg, Ca, Zn, Al+, Ga+)[J]. Acta Phys. -Chim. Sin., 2008,24(03): 405-410
1026. ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
1027. 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
1028. ZHAO Ying; ZENG Yan-Li; SUN Zheng; ZHENG Shi-Jun; MENG Ling-Peng.Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules[J]. Acta Phys. -Chim. Sin., 2008,24(03): 502-506
1029. YAN Hua; YANG Jian-Guo; LIANG Hua-Ding; PAN Fu-You; ZHAO Song-Lin; LI Jing-Jing.Interaction between Cinnamic Acid and Bovine Serum Albumin and the Influence of Alcohol[J]. Acta Phys. -Chim. Sin., 2008,24(03): 543-546
1030. 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
1031. 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
1032. 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
1033. 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
1034. LIN Yan; LIU Rang-Su; TIAN Ze-An; HOU Zhao-Yang; ZHOU Li-Li; YU Ya-Bin.Effect of Cooling Rates on Microstructures during Solidification Process of Liquid Metal Zn[J]. Acta Phys. -Chim. Sin., 2008,24(02): 250-256
1035. HOU Ruo-Bing; LI Wei-Wei; SHEN Xing-Can.Ring-Opening Reaction Mechanism of 8-Hydroxyguanine Radical[J]. Acta Phys. -Chim. Sin., 2008,24(02): 269-274
1036. ZHI Shao-Feng; ZHANG Zhen-Hua; QIU Ming; PENG Jing-Cui.Electronic Velocity and Effective Mass of the Single-walled Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2008,24(02): 275-280
1037. 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
1038. LI Xu-Dong; XU Xiao-Jie; HU Juan.Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching[J]. Acta Phys. -Chim. Sin., 2008,24(02): 307-312
1039. CHEN Xi; LIU Xin-Xia; HUANG Hui; HU Hui-Hui; JIANG Feng-Chao.Construction of PharmacophoreModel of EGFRTK Inhibitor[J]. Acta Phys. -Chim. Sin., 2008,24(02): 281-288
1040. BAO Hong-Juan; ZHANG Yan-Ling; QIAO Yan-Jiang.Pharmacophore Model Generation of HMG-CoA Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(02): 301-306
1041. OUYANG Fang-Ping; XU Hui; LI Ming-Jun; XIAO Jin.Electronic Structure and Transport Properties of Armchair Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2008,24(02): 328-332
1042. YAN Hui; YUAN Shi-Ling; LIU Cheng-Bu.Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 8-12
1043. 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
1044. SUN Wen-Xiu; ZHANG Cong-Jie.ATheoretical Study on a Kind of Novel Diboron Organic Compound with a Planar Tetracoordinate Carbon[J]. Acta Phys. -Chim. Sin., 2008,24(01): 32-36
1045. 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
1046. 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
1047. 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
1048. ZHAO Xin-Xin; MI Yi-Ming.First-Principle Calculations on the Atomic Geometry and Electronic States of COMonolayer on Cu(001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 127-132
1049. YANG Wei-Chun; JU Chuan-Chuan; FAN Su-Hua; SUN Hao-Ling; WANG Ke-Zhi.Crystal Structure and Acid-Base Properties of Ozagrel[J]. Acta Phys. -Chim. Sin., 2008,24(01): 176-178
1050. 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
1051. HUANG Xiao-Qing; XUAN Wei-Min; CHEN Lei-Qi; ZHANG Hui; GAO Jing-Xing.Synthesis, Characterization and Solid-State CD Spectra of the Chiral Bisferrocenyl Ligands[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1869-1874
1052. DING Bing-Jing; HUANG Shi-Ping; WANG Wen-Chuan.Dimerization of Ethene Catalyzed by Acidic Zeolites[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1864-1868
1053. 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
1054. 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
1055. LIU Hong; CHEN Yan-Qin.Nature and Structural Property of Dihydrogen-bond Complexes of BeH2 with Hydrogen Halides[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1974-1978
1056. SHENG Rong; HU Chun-Qi; HUANG Wen-Hai; HU Yong-Zhou.Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1815-1820
1057. REN Yun-Peng; LU Yu-Xiang; LOU Qi.Theoretical Study on the Behavior of CO Chemisorption on Low-index Platinum Surfaces[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1728-1732
1058. QI Shi-Fei; WANG Xiao-Nan; YANG Zhong-Zhi.Study on a Special Imine Adduct by Ab Initio and Atom-bond Electronegativity Equalization Methods[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1714-1718
1059. LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.DFT Study on the Unsaturated Germylenoid H2C=GeLiCl[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1811-1814
1060. 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
1061. LI Xiao-Dong.Optical Properties of C50 Fullerene and Its Two Dimers C100 and C101[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1792-1796
1062. 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
1063. 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
1064. ZHANG Bao-Li; XING Yong-Heng; GE Mao-Fa; SUN Zheng; LI Zhang-Peng; HAN Jing; NIU Shu-Yun.Synthesis, Structure and Non-thermal Decomposition Kinetics of Scorpionates Oxovanadium Complexes with Carboxyl Acid Ligand[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1701-1706
1065. YU Xian-Yong; LI Guo-Bin; ZHENG Bai-Shu; HUANG Hao-Wen; YI Ping-Gui; ZENG Yun-Long; CHEN Zhong.NMR Studies on Interactions between Diperoxovanadate and Imidazole-like Ligands[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1765-1770
1066. 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
1067. ZHANG Qiang; YANG Zhong-Zhi.A Comparative Study of Water Clusters by Classical and Polarizable Water Models[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1565-1571
1068. 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
1069. 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
1070. 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
1071. ZOU Bin; LI Zong-Liang; SONG Xiu-Neng; LIU Lan-Feng; WANG Chuan-Kui.Influence of the Distance of Electrodes on the Inelastic Electron Tunneling Spectra of 4,4’-biphenyldithiol Molecular Device[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1577-1582
1072. 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
1073. WANG Hong-Tao; HAN Kui; LI Yan.Ab Initio Study on Optoelectronic Properties of [Li…X]e-[1] (X=FH, OH2, NH3)[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1468-1472
1074. ZHAO Qing; ZHAI Guang-Jie; ZAERA Francisco.Conversion of Alcohol Oxidation on Ni(100) by Fluorine[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1447-1450
1075. SHI Ya-Wei; LIU Zhen-Ming; JIN Hong-Wei; ZHANG Liang-Ren; ZHANG Li-He.Quantitative Structure-Activity Relationships of HIV-1 Integrase Inhibitors of DKAs[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1393-1398
1076. CHEN Fei-Wu.Numerical Study on the Size Consistency of the Multireference Perturbation Theory[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1360-1364
1077. 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
1078. SHI Hua; ZHAO Dong-Xia; YANG Zhong-Zhi.Boundary Contours of Inert Atoms in Uniform Strength Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1145-1150
1079. 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
1080. XIONG Jing; CAI Xiao-Qing; YIN Ping; HU Mao-Lin.Crystal Structure, Spectroscopic and Thermal Properties of 2-(toluene-4-sulfonylamino)-benzoic Acid[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1183-1188
1081. YIN Kai-Liang; ZOU Ding-Hui; ZHANG Xue-Hong; XI Hai-Tao; XIA Qing.Discussion of Correlations between the Chains in Au-Containing Nanoparticles and Molecular Simulation on Their Thermal Stabilities[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1207-1212
1082. ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1229-1234
1083. LIU Su-Qin; GONG Ben-Li; HUANG Ke-Long; ZHANG Ge; LI Shi-Cai.Effect of Calcination Temperature on the Compositions and Electrochemical Performance of Products in the Synthesis of LiFePO4[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1117-1122
1084. WANG Hai-Yan; ZENG Yan-Li; ZHENG Shi-Jun; MENG Ling-Peng.Dihydrogen Bond between Pyrrole and a Series of Small Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1131-1135
1085. 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
1086. 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
1087. ZHOU Guo-Rong; LI Bei-Qi; GENG Hao-Ran; TENG Xin-Ying; CHEN Guang-Li.Freezing Process of Al Nanowires by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1071-1074
1088. LIU Hai-Bo; WANG Zhan-Li; QIAO Ying-Xin; ZHOU Jia-Ju.Flavonoids with Aldose Reductase Inhibiting Activity: PharmacophoreModeling and Implications forMechanism[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1059-1064
1089. XU Yong-Qiang; GAO Xiao-Ming; ZHANG Wei-Jun.Structure and Analytical Potential Energy Function of the Ground State of CuC and CuN Molecules[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1075-1079
1090. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
1091. PANG Xian-Yong; REN Rui-Peng; XUE Li-Qin; WANG Gui-Chang.The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1109-1112
1092. LU Xi; WANG Hua-Yang; CAI Zheng-Ting; FENG Da-Cheng.A New Calculation Method on the Lifetime of Feshbach Resonance States[J]. Acta Phys. -Chim. Sin., 2007,23(06): 929-931
1093. CAO Chen-Zhong; LIU Jin-Ling.Correlation between the Ionization Potential and Enthalpy of Formation for Alkanes[J]. Acta Phys. -Chim. Sin., 2007,23(06): 955-958
1094. 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
1095. 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
1096. HU Qi-Shan; LIU Jun-Ling; LI Lai-Cai; TIAN An-Min.Reaction Mechanism of the Activation of Ethane via Cobalt AtomCatalysis[J]. Acta Phys. -Chim. Sin., 2007,23(06): 916-920
1097. CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua.Adsorption and Diffusion of Alkanes in Mordenite[J]. Acta Phys. -Chim. Sin., 2007,23(06): 905-910
1098. 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
1099. 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
1100. CHEN Xin; CHEN Wen-Bin; SHANG Xue-Fu; TAO Xiang-Ming; DAI Jian-Hui; TAN Ming-Qiu.Hydrogen Chemisorption on the Ru(0001) Surface[J]. Acta Phys. -Chim. Sin., 2007,23(06): 861-866
1101. WANG Ke-Fan; LIU Jin-Feng; LIU Zhong-Liang; XU Peng-Shou; WEI Shi-Qiang.Small-size Ge/Si(001) Quantum Dots Grown by Molecular Beam Epitaxy[J]. Acta Phys. -Chim. Sin., 2007,23(06): 841-845
1102. LIU Ya-Jun; GAO Fei-Xue; YANG Jun-Lin.Progress of Chinese Theoretical Chemistry in 2006[J]. Acta Phys. -Chim. Sin., 2007,23(05): 790-794
1103. 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
1104. 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
1105. CHENG Jiang-Wei; ZHANG Xian-Ming; WU Yong-Quan; WANG Xiu-Li; ZHENG Shao-Bo; JIANG Guo-Chang.MD Simulation of α-Fe and γ-Fe with Long-Range F-S Potential[J]. Acta Phys. -Chim. Sin., 2007,23(05): 779-785
1106. DENG Sui-Ping; OUYANG Jian-Ming.Defective Domains in LB Filmand Its Induction Growth of Ring-shaped CalciumOxalate Patterns[J]. Acta Phys. -Chim. Sin., 2007,23(05): 713-716
1107. XU Guo-Liang; XIAO Xiao-Hong; LIU Yu-Fang; SUN Jin-Feng; ZHU Zheng-He.Molecular Structure and Electronic Spectrumfor Methyl Vinyl Siloxane under the External Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(05): 746-750
1108. LIAKATH ALI KHAN F.; SIVAGURUNATHAN P.; MEHROTRA S. C..Dielectric Relaxation Studies of Alkyl Acrylates on Complexation with Phenols Using Time Domain Reflectometry[J]. Acta Phys. -Chim. Sin., 2007,23(05): 709-712
1109. HU Sheng-Zhi.A New Approach to Bond Valence Parameters for Pb(II)—halide Bonds[J]. Acta Phys. -Chim. Sin., 2007,23(05): 786-789
1110. 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
1111. WANG Chao-Jie.Interaction of Iron Atomand Nitrogen Molecule ——the End-on Linear and Bent Structures[J]. Acta Phys. -Chim. Sin., 2007,23(05): 676-682
1112. 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
1113. KAN Rong-Rong; LIU Hong-Mei; YE Yuan-Feng; LI Peng; YIN Xing; ZHAO Jian-Wei.Properties of Oligo-polyphenylene Molecular Wires under External Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(05): 671-675
1114. 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
1115. GAO Xin-Xiu; CHEN Fei-Wu.Theoretical Analysis of Two Reconstruction Schemes of Reduced DensityMatrices[J]. Acta Phys. -Chim. Sin., 2007,23(04): 543-548
1116. ZHANG Zhong; XU Xuan; ZUO Xiao-Xi; LI Wei-Shan.Stabilizing Effect of Amine on SmallMolecules in Electrolyte of LithiumBatteries[J]. Acta Phys. -Chim. Sin., 2007,23(04): 526-530
1117. YING Guo-Liang; PAN Guo-Wei; LIU Huan; NIE Qing-Miao; CHEN Qing-Hu.Non-equilibriumPhase Transition of Two-dimensional Fully-frustrated Josephson Junction Arrays[J]. Acta Phys. -Chim. Sin., 2007,23(04): 617-619
1118. LAI Wei-Peng; XUE Yong-Qiang; LIAN Peng; GE Zhong-Xue; WANG Bo-Zhou; ZHANG Zhi-Zhong.Effects of Particle Size on Properties of Chemical Reaction Thermodynamics of Nanosystems[J]. Acta Phys. -Chim. Sin., 2007,23(04): 508-512
1119. 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
1120. MA Jian-Jun;ZHANG Zhi-Hong;CONG Shu-Lin .Stereodynamics Study of N(N(4S)+NO(XN(2Π)→N2(X3Σg-)+O(N(3P) Reaction[J]. Acta Phys. -Chim. Sin., 2006,22(08): 972-976
1121. LIU Peng-Jun;DU Qi-Shi;CHANG Ying-Fei;WANG Rong-Shun.Theoretical Study on the Mechanism and Dynamics for the Reaction of HNCS with C2H(X2Π) Radica[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1347-1351
1122. ZHONG Aiguo, LI Rongrong, HONG Qin, ZHANG Jie, CHEN Dan.Understanding the Isomerization of Monosubstituted Alkanes from Energetic and Information-Theoretic Perspectives[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1123. ZHOU Yongquan, SOGA Yoshie, YAMAGUCHI Toshio, FANG Yan, FANG Chunhui.Structure of Aqueous RbCl and CsCl Solutions Using X-Ray Scattering and Empirical Potential Structure Refinement Modelling[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1124. LU Tian, CHEN Qinxue.Revealing Molecular Electronic Structure via Analysis of Valence Electron Density[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
1125. YU Kang, TIAN Cuicui, LI Xia, LIAO Xuepin, SHI Bi.Synthesis, Characterization, and Antibacterial Activity of Rare Earth-Catechin Complexes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top