2 papers
cond-mat.mtrl-sci2026
Accelerated Inorganic Electrides Discovery by Generative Models and Hierarchical Screening
Shuo Tao, Qiang Zhu
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work…
cond-mat.mtrl-sci2024
Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling
Qiang Zhu, Shinnosuke Hattori
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecu…