beyond the surface—exploring the complexities of 2D materials with density functional theory

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

A Comprehensive Analysis of the Structural, Electronic, Mechanical, Optical, and Thermophysical Properties of GaSrX3 (X = F, Cl, Br, I, and H): DFT …

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

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

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