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Updated: Jan 9, 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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开发和贝叶斯的不确定性量化粗粒度模型的金属基于嵌入式原子方法的潜力

Abhishek T Sose1, Troy Gustke1, Karteek K Bejagam1

  • 1Department of Chemical Engineering, Virginia Tech, Blacksburg, Virginia 24060, United States.

Journal of chemical theory and computation
|December 5, 2025
PubMed
概括

我们为FCC金属开发了粗粒嵌入原子方法 (CG EAM) 的潜力. 这种方法准确地模拟材料特性并量化不确定性,使可靠的材料设计成为可能.

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