Computational simulations of heterostructures based on transition metal dichalcoge...
Ab initio investigation of physicochemical properties of nanoflakes of PtS2 due to...
Computational chemistry study of sulfide oxidation mediated by peroxo complexes of...
Computational and theoretical developments based on ab initio methods and the Dens...
Investigation of electronic correlation effects on materials and thermal decomposi...
Ab initio study of the effects of ligands on the atomic structure, electronic stab...