Equiatomic binary phases of Copper-Rare Earth Elements. An overview of monocuprides from first-principles calculations
NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond
Stable and metastable crystal structures and ammonia dynamics in strontium chloride ammines
Light-Harvesting Lead-Free Mixed Cation Hybrid Halide Perovskites: A Density Functional Theory-Based Computational Screening Study
Hydrogen Storage in Trimetallic Borohydrides: a Crystal Structure Prediction and Ab Initio Molecular Dynamics Simulations Study