The electronic, adsorption, and catalytic properties of Bi-, Sb-, and As-nanoclusters

Metallic two-dimensional C₃N allotropes with electron and ion channels for high-performance Li-ion battery anode materials

Ground state structure and physical properties of silicon monoxide sheet

Theoretical characterization of the endohedral metalloborospherenes M@B₃₆ (M = Ti, Zr, Hf, Ce, Th, Pa⁺, U²⁺, Np³⁺, and Pu⁴⁺)

MgScH₁₅: A highly stable cluster for hydrogen storage

The structural phase transition of ammonia borane under high pressure

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Structures, Mobilities, and Electronic Properties of Functionalized Silicene: Superhalogen BO₂ Adsorption

Structural, elastic, electronic and hardness properties of osmium diboride predicted from first principles calculations

Probing into the global structural prediction, physical and electronic properties of A-X (A = Ca, Sr, Ba; X = La, Nd, Sm) binary intermetallic alloys