Structures and Stability of Iron Halides at the Earth’s mantle and core pressures: Implications for the missing halogen paradox

Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC₃ monolayer: A Promising Candidate for Metal-free Photocatalysts

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles

Novel Superhard sp³ Carbon Allotrope from Cold-Compressed C₇₀ Peapods

Potential high-T_c superconducting lanthanum and yttrium hydrides at high pressure

Stabilization of ammonia-rich hydrate inside icy planets

Pressure-Stabilized Semiconducting Electrides in Alkaline-Earth Metal Subnitrides

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds