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016 7 a| 0190546152| Uk;

020 a| 9780128159835;

020 a| 0128159839;

020 z| 9780128159842q| (ePub ebook);

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050 00 a| QD462.6.D38b| C65 2019;

082 04 a| 541.2802852| 23;

245 00 a| Computational quantum chemistryh| [electronic resource] :b| insights into polymerization reactions /c| edited by Masoud Soroush.;

260 a| Amsterdam, Netherlands :b| Elsevier,;

300 a| xv, 368 pages :b| illustrations ;c| 24 cm;

504 a| Includes bibliographical references and index.;

505 0 a| 1. Polymers, Polymerization Reactions, and Computational Quantum Chemistry / Masoud Soroush and Michael C. Grady -- 2. A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions / Ivan A. Konstantinov, and Linda J. Broadbelt -- 3. Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory / Evangelos Mavroudakis, Danilo Cuccato and Davide Moscatelli -- 4. Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates / Sriaj Srinivasan, Andrew M. Rappe and Masoud Soroush -- 5. Theoretical Insights Into Chain Transfer Reactions of Acrylates / Masoud Soroush and Andrew M. Rappe -- 6. Theory and Applications of Thiyl Radicals in Polymer Chemistry / Michelle L. Coote and Isa Degirmenci -- 7. Contribution of Computations to Metal-Mediated Radical Polymerization / Rinaldo Poli -- 8. A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts / Claudio De Rosa, Rocco Di Girolamo and Giovanni Talarico -- 9. From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed -Olefin Polymerization Predicted by Computational Chemistry / Christian Ehm, Francesco Zaccaria nd Roberta Cipullo -- 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes / Xiaohui Kang, Yi Luo and Zhaomin Hou.;

506 a| Available only to authorized users.;

538 a| Mode of access: World Wide Web;

650 0 a| Quantum chemistryx| Data processing.=| ^A3628;

650 0 a| Polymerizationx| Data processing.=| ^A292869;

650 6 a| Chimie quantiquex| Informatique.;

650 6 a| Polymérisationx| Informatique.;

650 7 a| SCIENCEx| Chemistryx| Physical & Theoretical.2| bisacsh;

650 7 a| Polymerizationx| Data processing.2| fast0| (OCoLC)fst01070579;

650 7 a| Quantum chemistryx| Data processing.2| fast0| (OCoLC)fst01085088;

655 0 a| Electronic books.=| ^A491897;

700 1 a| Soroush, Masoud.=| ^A1473505;

776 08 i| Ebook version :z| 9780128159842;

856 40 z| Full text available from eBook - Chemistry 2019u| https://go.openathens.net/redirector/ecu.edu?url=https%3A%2F%2Fwww.sciencedirect.com%2Fscience%2Fbook%2F9780128159835;

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Computational quantum chemistry insights into polymerization reactions / edited by Masoud Soroush.

Other author	Soroush, Masoud.
Format	Electronic
Publication Info	Amsterdam, Netherlands : Elsevier,
Description	xv, 368 pages : illustrations ; 24 cm
Supplemental Content	Full text available from eBook - Chemistry 2019
Subjects	Quantum chemistry--Data processing. Polymerization--Data processing. Chimie quantique--Informatique. Polymérisation--Informatique.

Contents	1. Polymers, Polymerization Reactions, and Computational Quantum Chemistry / Masoud Soroush and Michael C. Grady -- 2. A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions / Ivan A. Konstantinov, and Linda J. Broadbelt -- 3. Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory / Evangelos Mavroudakis, Danilo Cuccato and Davide Moscatelli -- 4. Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates / Sriaj Srinivasan, Andrew M. Rappe and Masoud Soroush -- 5. Theoretical Insights Into Chain Transfer Reactions of Acrylates / Masoud Soroush and Andrew M. Rappe -- 6. Theory and Applications of Thiyl Radicals in Polymer Chemistry / Michelle L. Coote and Isa Degirmenci -- 7. Contribution of Computations to Metal-Mediated Radical Polymerization / Rinaldo Poli -- 8. A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts / Claudio De Rosa, Rocco Di Girolamo and Giovanni Talarico -- 9. From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed -Olefin Polymerization Predicted by Computational Chemistry / Christian Ehm, Francesco Zaccaria nd Roberta Cipullo -- 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes / Xiaohui Kang, Yi Luo and Zhaomin Hou.
Bibliography note	Includes bibliographical references and index.
Access restriction	Available only to authorized users.
Technical details	Mode of access: World Wide Web
Issued in other form	Ebook version : 9780128159842
Genre/form	Electronic books.
LCCN	2021277739
ISBN	9780128159835
ISBN	0128159839
ISBN	(ePub ebook)

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