3 papers
cs.AI2025
DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation
Ziqi Wang, Hongshuo Huang, Hancheng Zhao +4
Large language model (LLM) agents can execute long-horizon scientific workflows, but their numerical outputs are difficult to trust: agents lose context, game verification checks,…
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…
cond-mat.mtrl-sci2024
Controlling moving interfaces in solid state batteries
Salem Mosleh, Emil Annevelink, Venkatasubramanian Viswanathan +1
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the meta…