3 papers
physics.chem-ph2026
Differentiable Solvation Shell Model for Rational Electrolyte Design
Hancheng Zhao, Hongyi Lin, Celia Kelly +1
Tailoring Li+ solvation structures has emerged as a promising design principle across multiple Li metal battery (LMB) electrolytes, with localized high concentration electrolytes (…
physics.chem-ph2025
Foundation Models for Discovery and Exploration in Chemical Space
Alexius Wadell, Anoushka Bhutani, Victor Azumah +26
Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches…
physics.chem-ph2024
Excess Density as a Descriptor for Electrolyte Solvent Design
Celia Kelly, Emil Annevelink, Adarsh Dave +1
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes…