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density matrix 1electronic structure 1functional groups 1lithium-metal electrolytes 1machine learning 1solvation shell analysis 1

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cs.AI2026

A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

Mingkang Liu, Huize Yu, Yanbin Gao +3

The paper introduces EMolStudio, an AI-driven density‑matrix framework that predicts electronic‑structure properties of lithium‑metal electrolyte molecules and their explicit Li⁺ s…