Computational Quantum Chemistry: Insights into 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 articles
- Presents the fundamental aspects of Computational Quantum Chemistry
- Provides researchers with a one-stop source of the latest theoretical developments in polymer science
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
Masoud Soroush, PhD, is a Professor in the Department of Chemical and Biological Engineering of Drexel University in Philadelphia, Pennsylvania. Dr. Soroush has been conducting research on polymers and polymer reaction engineering for more than twenty-five years. He has studied free-radical polymerization reactions experimentally and theoretically. Results of his work have been presented in a broad range of peer-reviewed journals globally.