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Updated: Jul 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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从石墨烯中散射H原子的量子和经典分子动力学

Lei Shi1, Markus Schröder2, Hans-Dieter Meyer2

  • 1Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay UMR 8214, 91405 Orsay, France.

The Journal of chemical physics
|November 15, 2023
PubMed
概括

经典分子动力学 (cMD) 和量子动力学 (QD) 对石墨烯中原子散射的模拟在高事件能量时显示出极小的差异. 然而,量子效应显著影响了低能量的粘合概率,突出了QD模拟的重要性.

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