Structures, Electronic, and Magnetic Properties of CoK_n (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

First-Principles Particle-Swarm Structure Calculations on Metal Substrate Modulated Monolayer to Bilayer Borophene Crystalline Structures toward Nanoelectronics

Emerging d-d orbital coupling between non-d-block main-group elements Mg and I at high pressure

Monolayer AsC₅ as the Promising Hydrogen Storage Material for Clean Energy Applications

Theoretical Investigation of Delafossite-Cu₂ZnSnO₄ as a Promising Photovoltaic Absorber

First-principles study of novel icosahedral-based B₁₂CN and B₁₃CN structures

Stability and Semiconducting Behavior of Magnesium Polysulfides by Nonequivalent sp³ Hybridizations

Structural Evolution and Electronic Properties of V₂Sin _-/0 (n=7-14) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations

Structural screening of phosphorus sulfur ternary hydride PSH₆ with a high-temperature superconductivity at 130 GPa

Tunable piezoelectric and ferroelectric responses of Al_1-xSc_xN: The role of atomic arrangement