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Updated: Jul 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

洞察科希-雅各布森-卡茨木催化系统中的烯酸复合物的结构和反应性. 一个密度功能研究研究

Ilja V Khavrutskii1, Djamaladdin G Musaev, Keiji Morokuma

  • 1Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia, 30322.

Journal of the American Chemical Society
|November 6, 2003
PubMed
概括

密度函数理论揭示了O-O键裂解在酸复合体中的两个途径,这些复合体是科希-雅各布森-卡茨基反应中的关键中间体. 复合物2的cis(O,N) 异构体表现出最低能量通路,涉及异质的O-O键裂变.

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