Quantum-chemical modeling of free-radical polymerization

Michelle L. Coote

    Research output: Contribution to journalReview articlepeer-review

    58 Citations (Scopus)

    Abstract

    This article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current 'best-practicé methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its leading applications in the areas of ab initio kinetic modeling and computer-aided reagent design are highlighted.

    Original languageEnglish
    Pages (from-to)388-400
    Number of pages13
    JournalMacromolecular Theory and Simulations
    Volume18
    Issue number7-8
    DOIs
    Publication statusPublished - 2009

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