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Computational Quantum Chemistry


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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 a-Olefin Polymerization Predicted by Computational Chemistry 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes

About the Author

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.

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