density matrix 1electronic structure 1functional groups 1lithium-metal electrolytes 1machine learning 1solvation shell analysis 1
From the 1 of 2 linked papers with an AI index.
2 papers
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…
cond-mat.mtrl-sci2026
Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning
Yifan Li, Arravind Subramanian, Xiaoqing Liu +3
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies,…