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Updated: Jan 13, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

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可转移和透明的基于能量分解的机器学习模型用于计算精确的反应动力学

Carlos R Jacinto-Mejía1, Loriano Storchi2, Giovanni Bistoni1

  • 1Department of Chemistry, Biology and Biotechnology, University of Perugia, Perugia 06123, Italy.

Journal of chemical theory and computation
|October 29, 2025
PubMed
概括

本研究介绍了一种机器学习框架,以改善密度函数理论 (DFT) 的反应能量. 该方法使用能量分解和线性回归,大大提高了准确性并保持了可解释性.

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