4 papers
AI-enhanced discovery and accelerated synthesis of metal phosphosulfides
Javier Sanz Rodrigo, Nicholas A. Kryger-Nelson, Lena A. Mittmann +3
Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides an…
Implementing a Scalable, Redeployable and Multitiered Repository for FAIR and Secure Scientific Data Sharing: The BIG-MAP Archive
Valeria Granata, Francois Liot, Xing Wang +5
Data sharing in large consortia, such as research collaborations or industry partnerships, requires addressing both organizational and technical challenges. A common platform is es…
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
Stefano Americo, Ivano E. Castelli, Kristian S. Thygesen
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electroch…
Atomic-scale observation of -- spin coupling in coordination structures
Xue Zhang, Xin Li, Jie Li +17
Spin coupling between magnetic metal atoms and organic radicals plays a pivotal role in high-performance magnetic materials. The complex interaction involving multi-spin centers in…