Computational Quantum Chemistry

Computational Quantum Chemistry

Insights into Polymerization Reactions

1st Edition - October 16, 2018

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  • Editor: Masoud Soroush
  • Paperback ISBN: 9780128159835
  • eBook ISBN: 9780128159842

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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.

Key Features

  • 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


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

Table of Contents

  • 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

Product details

  • No. of pages: 384
  • Language: English
  • Copyright: © Elsevier 2018
  • Published: October 16, 2018
  • Imprint: Elsevier
  • Paperback ISBN: 9780128159835
  • eBook ISBN: 9780128159842

About the Editor

Masoud Soroush

Masoud Soroush
Masoud Soroush is a professor of chemical and biological engineering at Drexel University. He received his B.S. in chemical engineering from Abadan Institute of Technology, Iran, and M.S.E. degrees in chemical engineering and electrical engineering and Ph.D. in chemical engineering from the University of Michigan, Ann Arbor, United States. He was a visiting scientist at DuPont Marshall Lab, Philadelphia, 2002–2003 and a visiting professor at Princeton University in 2008. He was the AIChE Area 10b Program Coordinator in 2009, and the AIChE Director on the American Automatic Control Council Board of Directors from 2010–2013. His awards include the U.S. National Science Foundation Faculty Early CAREER Award in 1997 and the O. Hugo Schuck Best Paper Award of American Automatic Control Council in 1999. He is an elected fellow of AIChE and a senior member of IEEE. His research interests are in process systems engineering, polymer reaction engineering, electronic-level modeling of reactions, polymer membranes, multiscale modeling, probabilistic modeling and inference, and renewable power generation and storage systems. He has authored or co-authored more than 320 publications, including over 180 refereed papers.

Affiliations and Expertise

Professor of Chemical and Biological Engineering, Drexel University, Philadelphia, PA, USA

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