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Elsevier

Computational Quantum Chemistry

Insights into Polymerization Reactions

  • 1 Edición - 16 de octubre de 2018
  • Última edición
  • Editor: Masoud Soroush
  • Idioma: Inglés

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods a… Leer más

Descripción

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions 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 CQC methods with polymerization applications.

Puntos claves

  • Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles
  • Accessibly presents CQC methods applicable to polymerization reactions
  • Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

De interès para

Physical Chemists and Chemical Engineers comprise the primary audience. Secondary audience consists of instructors and students taking related coursework

Índice

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

Detalles del producto

  • Edición: 1
  • Última edición
  • Publicado: 24 de octubre de 2018
  • Idioma: Inglés

Sobre el editor

MS

Masoud Soroush

Masoud Soroush is the George B. Francis Chair Professor of Engineering at Drexel University and directs the Future Layered nAnomaterials Knowledge and Engineering (FLAKE) Consortium, collaborating with over 30 researchers from Drexel, the University of Pennsylvania, and Purdue. He has held positions as a Visiting Scientist at DuPont and a Visiting Professor at Princeton. An Elected Fellow of AIChE and Senior Member of IEEE, Soroush has received numerous awards, including the AIChE 2023 Excellence in Process Development Research Award. He holds a BS from Abadan Institute of Technology and MS/PhD degrees from the University of Michigan, with research focusing on advanced manufacturing and nanomaterials.
Afiliaciones y experiencia
Professor of Chemical and Biological Engineering, Drexel University, Philadelphia, PA, USA

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