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5. Molecular dynamics of cycloadditionsand alkane oxidation reactions

Molecular dynamics of cycloadditionsand alkane oxidation reactions

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：ghosty

【摘 要】

：

Quasi-classical molecular dynamics calculations using density functional theory have been used to explore whether cycloadditions and related reactions are dynam

【作 者】

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K.N.Houk 

【机 构】

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DepartmentofChemistryandBiochemistryUniversityofCalifornia,LosAngeles607CharlesE.YoungDr.EastLosAnge

【出 处】

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The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

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论文部分内容阅读

Quasi-classical molecular dynamics calculations using density functional theory have been used to explore whether cycloadditions and related reactions are dynamically concerted or stepwise.

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