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Updated: Jun 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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正确了解分子间力量:为水模型引入ASTA策略

Jiří Mareš1, Pau Mayorga Delgado1

  • 1Department of Physics, University of Oulu Finland jiri.mares@iki.fi.

RSC advances
|August 16, 2024
PubMed
概括

一种新的自下而上的方法 (ASTA) 通过专注于原子间力来优化水力场. 虽然它对简单模型的效果不那么好,但它显著改善了AMOEBA力场,准确地预测了散装特性.

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