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Updated: Jul 16, 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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在分子吸附异质催化剂的配置稳定性的数据驱动预测

Juhwan Noh1, Hyunju Chang1

  • 1Korea Research Institute of Chemical Technology (KRICT), Daejeon 34114, Republic of Korea.

Journal of chemical information and modeling
|September 15, 2023
PubMed
概括

本研究引入了一种机器学习 (ML) 框架,用于预测催化表面-吸附剂配置的稳定性,改进了计算催化剂设计. 机器学习模型准确地识别了稳定的几何形状,加速了可持续能源的新异质催化剂的发现.

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