High pressure polyhydrides of molybdenum: A first-principles study

High-pressure crystal structures of TaAs from first-principles calculations

ZnSnS₃: Structure Prediction, Ferroelectricity, and Solar Cell Applications

Structural Prediction for Scandium Carbide Monolayer Sheet

The high-pressure semiconducting phase of LiBC

Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd_nAu, n = 3~20)

First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters

New ultra-incompressible phases of NbB₄ predicted from first principles

A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation

Superhard sp²–sp³ hybrid carbon allotropes with tunable electronic properties