Huize Yu

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

The reactivity of lithium-metal electrolytes arises from the interplay of molecular functional groups, Li$^+$ solvation, and salt-anion participation. This interplay operates through the redistribution of electron density across donor, anion, and cation centers, which is most directly read out from the electronic struc...