PUBLICAITONS

2026

Atomistic Simulation Frameworks for Lithium-Ion Battery Materials: From First-Principles to Machine Learning Potentials

IU Haq, S Lee

Multiscale Science and Engineering, 1-11 doi: 10.1007/s42493-026-00160-6 

2025

State-of-Charge-Dependent Anisotropic Lithium Diffusion and Stress Development in Ni-Rich NMC Cathodes: A Multiscale Simulation StudyOctober 2025  Applied Sciences 15(21) DOI: 10.3390/app152111566

Unveiling State-of-Charge Effects on Elastic Properties of LiCoO2 via Deep Learning and Empirical Models July 2025  Applied Sciences 15(14):7809 DOI: 10.3390/app15147809

Molecular Dynamics Study of the Ni Content-Dependent Mechanical Properties of NMC Cathode Materials March 2025 Crystals 15(3):272 DOI: 10.3390/cryst15030272

2021