Theoretical study of M–H (M=Ti, V, Zr or Nb) structure phase diagram at high pressures

Full visible spectra emission introduced by crystal-site engineering in β-Ca₃(PO₄)2-type solid solution phosphors for high quality white light emitting diodes application

Interface structure prediction via CALYPSO method

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB₁₆− cluster motif for metallo-borophene

Generation of molybdenum hydride species via addition of molecular hydrogen across metal-oxygen bond at monolayer oxide/metal composite interface

Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network

Metallization and superconductivity in methane doped by beryllium at low pressure

Phase transition and electronic properties of Skutterudite-type IrP3 at high pressure

Evidence of the O–Pd–O and Pd–O4 structure units as oxide seeds and their origin on Pd(211): revealing the mechanism of surface oxide formation

Perfect Planar Tetra-Coordinated MC₆ Monolayer: Superior Anode Material for Li-ion Battery