دانلود کتاب Computational Quantum Chemistry: Insights into Polymerization Reactions

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Contents List of Contributors Preface 1 Polymers, Polymerization Reactions, and Computational Quantum Chemistry • Masoud Soroush and Michael C. Grady 2 A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions • Ivan A. Konstantinov, and Linda J. Broadbelt 3 Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory • Evangelos Mavroudakis, Danilo Cuccato and Davide Moscatelli 4 Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates • Sriraj Srinivasan, Andrew M. Rappe and Masoud Soroush 5 Theoretical Insights Into Chain Transfer Reactions of Acrylates • Masoud Soroush and Andrew M. Rappe 6 Theory and Applications of Thiyl Radicals in Polymer Chemistry • Michelle L. Coote and Isa Degirmenci 7 Contribution of Computations to Metal-Mediated Radical Polymerization • Rinaldo Poli 8 A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts • Claudio De Rosa, Rocco Di Girolamo and Giovanni Talarico 9 From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed α-Olefin Polymerization Predicted by Computational Chemistry • Christian Ehm, Francesco Zaccaria and Roberta Cipullo 10 Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes • Xiaohui Kang, Yi Luo and Zhaomin Hou Index