Quantum-chemical modeling of free-radical polymerization

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57 Citations (Scopus)


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
Issue number7-8
Publication statusPublished - 27 Oct 2009
Externally publishedYes


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