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Updated: Jan 13, 2026

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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混合蒙特卡洛元动力学 (混合MC-MetaD)

Charlotte Shiqi Zhao1, Sun-Ting Tsai1, Sharon C Glotzer1,2

  • 1Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.

The Journal of chemical physics
|January 12, 2026
PubMed
概括

我们介绍了hybridMC-MetaD,这是一个新的算法,结合了混合蒙特卡罗 (混合MC) 和高温的元动力学. 这种方法可以使用非可区分的集体变量进行模拟,加速分子动力学中罕见事件的发现.

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