2 papers
physics.chem-ph2026
Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential
Nitesh Kumar, Jianwei Lai, Casey S. Mezerkor +5
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations o…
cond-mat.mtrl-sci2025
Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials
Harshan Reddy Gopidi, Alae Eddine Lakraychi, Abhishek A. Panchal +9
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energ…