Computational Quantum Chemistry: Insights into Polymerization Reactions

Computational Quantum Chemistry: Applications to Polymerization Reactions consolidates extensive research results, couples them with computational fundamentals, and presents those results systematically. The book also provides inclusive coverage of various theoretical advances made over the past decade, allowing you to access the most up-to-date research, fundamentals, and theory in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art techniques in computational quantum chemistry methods with polymerization applications.

Consolidates more than 10 years of polymerization reaction research currently scattered across journal articlesAccessibly presents the fundamental aspects of Computational Quantum ChemistryProvides researchers with a one-stop source of the latest theoretical developments in polymer science

1. Polymers, Polymerization Reactions, and Computational Quantum Chemistry 2. A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions 3. Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory 4. Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates 5. Theoretical Insights Into Chain Transfer Reactions of Acrylates 6. Theory and Applications of Thiyl Radicals in Polymer Chemistry 7. Contribution of Computations to Metal-Mediated Radical Polymerization 8. A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts 9. From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed α-Olefin Polymerization Predicted by Computational Chemistry 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes