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Updated: Jun 8, 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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机器学习模型用于预测哈伯德U参数及其对Fe-O系统的应用

Wenming Xia1,2,3, Guo Chen1,2, Yuanqin Zhu1,2

  • 1Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China.

Journal of chemical theory and computation
|November 7, 2024
PubMed
概括

一种新的机器学习方法准确地预测了铁氧化物的哈伯德U参数,改善了密度函数理论计算,并协助了高压相研究.

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior06:45

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior

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