2 papers
cond-mat.mtrl-sci2026
New Crystal Structures Hide in Plain Sight: A Stress Test for AI-Guided Materials Discovery
Xin Zhang, Scott B. Lee, Sudipta Chatterjee +14
New types of crystal structures are discovered only rarely, and the artificial intelligence (AI) models now reshaping materials discovery have so far produced new chemical composit…
cond-mat.mtrl-sci2024
Tight-Binding Models for Lone Pair, Heteroanionic Solids, and Application to Layered Oxyhalides
Emily G. Ward, Alexandru B. Georgescu
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model…