Application of DFT-based machine learning for developing molecular electrode materials in Li-ion batteries

Omar Allam, Byung Woo Cho, Ki Chul Kim, Seung Soon Jang
2018 RSC Advances  
In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials.
doi:10.1039/c8ra07112h fatcat:xmk4jyt7tzdn5faqgd527b4lpi