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Updated: Dec 29, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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反応モード組成因子解析による H原子後の抽象選択性の理解と予測

Mauricio Maldonado-Domínguez1, Martin Srnec1

  • 1J. Heyrovský Institute of Physical Chemistry, The Czech Academy of Sciences , Dolejškova 3 , Prague 8 18223 , Czech Republic.

Journal of the American Chemical Society
|February 1, 2020
PubMed
まとめ

選択的なC−H結合機能化は,H−原子抽象化後のメカニズム (HAA) を予測することによって達成される. 反応モード組成因子 (RMCF) 分析は,高値鉄酸化反応の選択性を決定する運動エネルギー分布シグネチャを明らかにする.

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