Identification and properties of the non-cubic phases of Mg₂Pb

Theoretical design of diamondlike superhard structures at high pressure

Structures, stabilities, and magnetic properties of the Fe_nAu (n = 1−12) clusters

First-Principles Investigations of Pb_0.5Ba_0.5TiO₃ Alloys Based on Structure Predictions

Ground-State Structure and Physical Properties of NB₂ Predicted from First Principles

Structure determination of (Fe₃O₄)_n+(n=1−3) clusters via D

High-energy density and superhard nitrogen-rich B-N compounds

Metallic Icosahedron Phase of Sodium at Terapascal Pressures

Superhard BC₃ in Cubic Diamond Structure

High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor