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

From the 1 of 4 linked papers with an AI index.

collaborators
Showing cs.AIShow all

1 paper · 1 filter

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…