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5. Assessment of a cost-effective approach to the calculation of kinetic and thermodynamic properties o

Assessment of a cost-effective approach to the calculation of kinetic and thermodynamic properties o

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：jjjdddlll

【摘 要】

：

　　In this work,we carried out a comprehensive density functional theory(DFT)study on the basis of a trimer-to-tetramer radical reaction model to assess a cost

【作 者】

：

GuozhenZhang[1]IvanA.Konstantinov[2]StevenG.Arturo[3]DecaiYu[4]LindaJ.Broadbelt[1] 

【机 构】

：

Department of Chemical and Biological Engineering,Northwestern University,Evanston,IL,60028

【出 处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年期

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　　In this work,we carried out a comprehensive density functional theory(DFT)study on the basis of a trimer-to-tetramer radical reaction model to assess a cost-effective approach to perform the calculation of kinetic and thermodynamic properties of methyl methacrylate free-radical homopolymerization.

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