A theoretical investigation on the two-dimensional Fe/Mn tricarbides (XC₃) as promising electrode materials for lithium-ion batteries

Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations

A new tetragonal superhard carbon allotrope with unusual stress-strain behavior

Regulation of Ionic Bond in Group IIB Transition Metal Iodides

Exploration of novel structures and related physical properties of Fe₂Pt ordered alloys

First-principles predictions of stable structure of AuAl₂ under high pressure

Structural, mechanical, and electronic properties of Ta₂B by First-principle calculations

Nanodevices from and electronic transport properties of ZrI2 monolayers

Crystal structural prediction of perovskite materials using machine learning: A comparative study

Theoretical study of geometry and electronic properties of medium-sized doped clusters Li₂B_n^0/- (n=1-12)