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Updated: Jul 15, 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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约束混合蒙特卡洛采样简化了化学反应模拟

Bin Jin1, Taiping Hu1,2, Kuang Yu3

  • 1School of Materials Science and Engineering, Peking University, Beijing 100871, P. R. China.

Journal of chemical theory and computation
|October 4, 2023
PubMed
概括

本研究引入了一种调整的受约束混合蒙特卡洛 (HMC) 方法,用于精确计算电化学反应中的自由能量概况. 新方法提高了采样效率,并有效地处理受限制的系统.

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