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Updated: Jun 12, 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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在含有氧气的环境中模拟铁:改进了Fe-O相互作用,以实现密度功能紧固结合.

Ville Korpelin1, Janne Nevalaita2, Marko M Melander1

  • 1Nanoscience Center, Department of Chemistry, University of Jyväskylä, Jyväskylän yliopisto 40014, Finland.

The Journal of chemical physics
|June 11, 2025
PubMed
概括

这项研究提高了铁氧相互作用的密度功能紧密结合 (DFTB) 模拟的准确性. 增强的参数化使得水性环境中铁化学的更可靠的大规模建模成为可能.

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