期刊
MACROMOLECULAR THEORY AND SIMULATIONS
卷 18, 期 7-8, 页码 388-400出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.200900050
关键词
controlled radical polymerization; density functional theory; free-radical polymerization; kinetic modeling; reaction mechanisms; ring-opening polymerization; quantum chemistry
资金
- National Computational Infrastructure
- Australian Research Council
This article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current 'best-practice' 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.
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