New allotropes of Li₂MnO₃ as cathode materials with better cycling performance predicted in high pressure synthesis

Investigation of chloride ion adsorption onto Ti₂C MXene monolayers by first-principles calculations

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity

ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries

Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons

A New Dirac Cone Material: A Graphene-like Be₃C₂ Monolayer

A two-dimensional TiB₄ monolayer exhibits planar octacoordinate Ti

Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO₂(011) Surface

Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride

BP₅ Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method