Inverse design and high-throughput screening of TM-A (TM: Transition metal; A: O, S, Se) cathodes for chloride-ion batteries

Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current

Stabilization of S₃O₄ at high pressure: implications for the sulfur-excess paradox

Metal-Decoration-Free Li₃C₂ Monolayer with Heptacoordinate Carbons as a Promising Hydrogen Storage Medium

Pressure-induced metallization and robust superconductivity in pristine 1T-HfSe₂

Crystalline aluminum silicides with electride state and superconductivity under high pressure

Superconductivity in clathrate LiLaB₈ with nontrivial band topology

Direct band gap AlPSi₃ and GaPSi₃ for tandem solar cells

Janus MoPC Monolayer with Superior Electrocatalytic Performance for the Hydrogen Evolution Reaction

Intrinsic Ferromagnetism in 2D Fe₂H with a High Curie Temperature