Computational Quantum Chemistry: Insights into Polymerization Reactions

Computational Quantum Chemistry: Applications to Polymerization Reactions consolidates extensive research results, couples them with computational fundamentals, and systematically presents them in a way that is ideal for researcher, industry professionals and students. The book provides inclusive coverage of various theoretical advances made over the past decade, giving readers access to the most up-to-date research, fundamentals and theory in a single volume. The content is rigorous, yet accessible, to graduate students and researchers who need a state-of-the-art reference on techniques in computational quantum chemistry and methods with polymerization applications. Consolidates more than 10 years of polymerization reaction research that is currently scattered across journal articlesPresents the fundamental aspects of Computational Quantum ChemistryProvides researchers with a one-stop source of the latest theoretical developments in polymer science INDICE: 1. Introduction 2. Sulfur Centered Radical Reactivity by Computation and Experiment in the Polymer Field 3. QM Approach to Obtain Accurate Rate Parameters for Free Radical Polymerization Reactions 4. Determination of Reaction Rate Coefficients in FRP using DFT 5. Contribution of Computations in the Rationalization of Phenomena in Controlled Radical Polymerization 6. A General Model to Explain the Stereoselectivity of Olefin Polymerization Catalysts 7. Theoretical Insights into Free-Radical Self-Initiation Reactions of Acrylates

• ISBN: 978-0-12-815983-5
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 400
• Fecha Publicación: 01/10/2018
• Nº Volúmenes: 1
• Idioma: Inglés