Structural properties and strain engineering of a BeB₂ monolayer from first-principles

Ti₃BN monolayer: the MXene-like material predicted by first-principles calculations

A database assisted protein structure prediction method via a swarm intelligence algorithm

Structural evolution of FeH₄ under high pressure

Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study

Predicted structural evolution and detailed insight into configuration correlation, mechanical properties of silicon–boron binary compounds

A Detailed Investigation on the Geometric and Electronic Structures of CoB^Q_n (n = 2-10, Q = 0, -1) Clusters

Hard three-dimensional BN framework with one-dimensional metallicity

Novel electronic properties of a new MoS₂/TiO₂ heterostructure and potential applications in solar cells and photocatalysi

Prediction and characterization of the marcasite phase of iron pernitride under high pressure