A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X= Cl, Br): DFT-GGA and mBJ studies

Synergistic light-metal activation in Aza-triphenylene covalent organic frameworks for reversible hydrogen uptake

Integrated Computational and Biological Evaluation of Bistriazole-Imidazolium Salts as Selective Anticancer Agents

Selective CO2 hydrogenation to formic acid on Cu55 and Cu13@ Ni42 nanoclusters: a DFT and artificial bee colony optimization study

Atomic-scale engineering of MoSe2 via germanium doping for advanced detection of toxic alkaloids and alcohols

Light transition-metal anchoring enables ultrahigh-capacity hydrogen storage in boron-graphdiyne monolayer