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Probing into the Epitaxial Crystallization of beta Form Isotactic Polypropylene: From Experimental Observations to Molecular Mechanics Computation 期刊论文
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 2017, 卷号: 55, 期号: 5, 页码: 418-424
Authors:  Wang, Zefan;  Yang, Wenhong;  Liu, Guoming;  Mueller, Alejandro J.;  Zhao, Ying;  Dong, Xia;  Wang, Kezhi;  Wang, Dujin
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Alpha-ipp  Crystal Structures  Epitaxial Crystallization  Molecular Mechanics  Nucleation  
Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 117, 页码: 548-556
Authors:  Cai, Kaicong;  Su, Tingting;  Lin, Shen;  Zheng, Renhui
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Infrared Spectroscopy  Amide i Mode  Frequency Map  Molecular Mechanics Force Field  Peptide  
Relationship Between Catalytic Activity and Metal Atom Net Charge of Iron Complex Bearing 2-Imino-1,10-phenanthrolinyl Ligand 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2010, 卷号: 31, 期号: 2, 页码: 343-347
Authors:  Duan Bao-Gen;  Kong Bin;  Sun Wen-Hua;  Yang Xiao-Zhen
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Molecular Mechanics  Charge Equilibration  Ethylene Oligomerization  Catalytic Activity  
THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD 期刊论文
CHINESE JOURNAL OF POLYMER SCIENCE, 2009, 卷号: 27, 期号: 5, 页码: 711-717
Authors:  Li, Hua-yi;  Duan, Bao-gen;  Hu, You-liang
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Ethylene  Oligomerization  Fe Catalyst  Molecular Mechanics (Mm)  Net Charge Equilibration (Qeq)  
Influence of electronic effect on catalytic activity of salicylaldiminato nickel(II) complexes 期刊论文
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 2004, 卷号: 42, 期号: 19, 页码: 4765-4774
Authors:  Zhang, TZ;  Guo, DW;  Jie, SY;  Sun, WH;  Li, T;  Yang, XZ
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Quantum Mechanics  Molecular Mechanics  Charge Equilibration  Salicylaldiminato Ni (Ii) Complexes  Polymerization Activity  
Influence of electronic effect on catalytic activity of bis(imino)pyridyl Fe(II) and bis(imino)pyrimidyl Fe(II) complexes 期刊论文
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2004, 卷号: 218, 期号: 2, 页码: 119-124
Authors:  Zhang, TZ;  Sun, WH;  Li, T;  Yang, XZ
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Molecular Mechanics  Qeq Charge  Bis(Imino)Pyridyl Fe(Ii) And Bis(Imino)Pyrimidyl Fe(Ii) Complexes  Late-transition Metal Catalyst  Ethylene Oligomerization/polymerization  
H-bond and conformations of donors and acceptors in model polyether based polyurethanes 期刊论文
POLYMER, 2003, 卷号: 44, 期号: 20, 页码: 6419-6425
Authors:  Ren, ZY;  Ma, DZ;  Yang, XZ
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Hydrogen Bond  Molecular Mechanics  Polyether Based Polyurethane  
Temperature dependence of the activity of a late transition metal catalyst by molecular modeling 期刊论文
MACROMOLECULAR THEORY AND SIMULATIONS, 2002, 卷号: 11, 期号: 9, 页码: 1006-1012
Authors:  Guo, DW;  Han, LQ;  Zhang, TZ;  Sun, WH;  Li, T;  Yang, XZ
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Ethylene Oligomerization  Late Transition Metal Complex  Molecular Mechanics  Molecular Dynamics  Qeq Charge  
Crystal structure prediction of a new BEDT-TTF charge transfer salt 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2002, 卷号: 18, 期号: 4, 页码: 289-291
Authors:  Guo, SL;  Hou, TJ;  Xu, XJ;  Zhang, B;  Zhu, DB
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Bedt-ttf Charge Transfer Salt  Molecular Mechanics  Density Functional Theory  
Prediction of polyimide materials with high glass-transition temperatures 期刊论文
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 2001, 卷号: 39, 期号: 19, 页码: 2243-2251
Authors:  Liang, TN;  Yang, XZ;  Zhang, XY
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Polyimides  Glass Transition  Molecular Dynamics  Molecular Mechanics  Barrier