3 citations · 4 across the 14 of their papers we have counts for
6 papers · 1 filter
Drude, Where's My Charge? End-to-End Learning of Polarizable Drude Force Fields for Polymer Electrolytes
Artur Lyssenko, KyuJung Jun, Rafael Gomez-Bombarelli
Molecular dynamics simulations of solid polymer electrolytes require force fields that are fast enough to converge ion transport over hundreds of nanoseconds, yet accurately descri…
Vibrational, structural, and chemical fingerprints of ion diffusion in crystalline solids
Gavin Winter, Juno Nam, Rafael Gómez-Bombarelli
Predicting mobile-ion self-diffusivity from molecular dynamics (MD) simulations is essential for identifying promising solid-state electrolytes, but directly simulating ion d…
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Juno Nam, Bowen Deng, Xiaochen Du +3
Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensem…
Discovery of Polymer Electrolytes with Bayesian Optimization and High-Throughput Molecular Dynamics simulations
Antonia S. Kuhn, Jurğis Ruža, KyuJung Jun +2
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference number…
Universal Framework for Decomposing Ionic Transport into Interpretable Mechanisms
KyuJung Jun, Pablo A. Leon, Jurğis Ruža +2
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecu…
Microstructural Insights into Fast Ion Transport in Solid Electrolytes via Multiscale Modeling
Yongliang Ou, Lena Scholz, Sanath Keshav +7
Improving solid electrolytes is critical for high-performance all-solid-state batteries, yet the microstructural features that enable fast ion transport remain poorly understood. H…