Two-dimensional stoichiometric boron carbides with unexpected chemical bonding and promising electronic properties

Two-Dimensional Zigzag-Shape Cd₂C Monolayer with a Desirable Bandgap and High Carrier Mobility

Phase polymorphism and electronic structures of TeSe₂

Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure

Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

High Hydrides of Scandium under Pressure: Potential Superconductors

Two-Dimensional Be₂C with Octacoordinate Carbons and Negative Poisson’s Ratio

Hexagonal BC₂N with Remarkably High Hardness

New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations

Nonmetallic FeH6 under High Pressure