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Updated: Jul 11, 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

液体アンモニア中の金 (((I):ab initio QM/MM 分子ダイナミクスシミュレーション

Ria Armunanto1, Christian F Schwenk, Bernd M Rode

  • 1Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria.

Journal of the American Chemical Society
|August 12, 2004
PubMed
まとめ

分子ダイナミクスシミュレーションにより,液体アンモニア中の金 (I) イオンの構造が明らかになりました. 金イオンは,協調数2.0の固い最初の溶解殻を示しています.

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