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Updated: Jul 20, 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

固体および液体ベンゼンのコンピューターシミュレーションで,アトミスティック相互作用の可能性は,ab initio計算から得られた

Ivo Cacelli1, Giorgio Cinacchi, Giacomo Prampolini

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.

Journal of the American Chemical Society
|October 28, 2004
PubMed
まとめ

分子ダイナミクスシミュレーションは,量子派生力場を使用して,ベンゼンの凝縮された相を正確にモデル化します. この研究は,シミュレーション結果を熱力学および動力学的性質の実験データと比較することによって,力場を検証します.

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