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Updated: Jul 3, 2025

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

Published on: April 12, 2019

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不均衡の電子ダイナミクスをシミュレートするためのリアルタイムの時間依存密度関数理論

Jianhang Xu1, Thomas E Carney1, Ruiyi Zhou1

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.

Journal of the American Chemical Society
|February 16, 2024
PubMed
まとめ

リアルタイムの時間依存密度関数理論 (RT-TDDFT) は,不均衡の電子ダイナミクスに関する洞察を提供します. この方法は,複雑な化学システムと電子特性を理解するのに役立ちます.

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