2 papers
cond-mat.mtrl-sci2026
Building a physics-aware AI ecosystem for solid-state hydrogen storage materials
Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu +66
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evo…
physics.chem-ph2025
CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
Xinglong Zhang, Huiwen Tan, Jingyi Liu +3
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous cataly…