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Updated: Jan 10, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Published on: August 22, 2025

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一个图表神经网络电荷模型,针对有机分子准确的静电特性

Charlie Adams1,2, Joshua T Horton1, Lily Wang3

  • 1School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.

Journal of chemical theory and computation
|November 26, 2025
PubMed
概括

这项研究引入了一种新的图形神经网络 (GNN) 方法,用于分配以原子为中心的部分电荷,提高分子建模的计算效率和准确性. 新方法将原子中的分子 (AIM) 电荷与静电电位相结合,以更好地开发力场.

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