A new hybrid SITS/Metadynamics enhanced sampling method to study the selective C-H activation of tet

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

【摘要】

：

We developed a new hybrid enhanced sampling method that combines the selective integrated tempering sampling(SITS)method [1] with the metadynamics method[2].

【作者】

：

Y.I.Yang J.Zhang L.Yang Y.Q.Gao

【机构】

：

Institute of Theoretical and Computational Chemistry,College of Chemistry and Molecular Engineering,

【出处】

：

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

【发表日期】

：

2015年5期

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We developed a new hybrid enhanced sampling method that combines the selective integrated tempering sampling(SITS)method [1] with the metadynamics method[2].

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