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Updated: Jul 3, 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

水中のHOONO分解とHO*/NO2*ケージラジカルペアの分子動力シミュレーション

Hakan Gunaydin1, K N Houk

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.

Journal of the American Chemical Society
|July 11, 2008
PubMed
まとめ

水中のHOONOの分解は,窒素と議論されている活性酸化物質を生成します. シミュレーションにより,メカニズムが明らかになり,檻に閉じ込められたラジカルペアが特定され,HOONOが明らかにされます.

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