Ab initio Study of the Ligands and Temperature Effects on the Stability and Meta-stability...

Ab initio investigation of mechanisms of formation of core-shell nanoalloys with...

Ab initio investigation of the adsorption of molecules, involved in carbon dioxide...

Theoretical investigation of chemical species distribution and oxygen vacancies formation...

Ab initio study of zirconium atons adsorption on cerium oxide surfaces: Zrn/CeO2...

Computational study of platinum nanoalloys using density functional theory

The role of dimensionality of hybrid organic-inorganic perovskites in the structural,...

Ab initio studies of F, Na, Ni, Pd and Pt adsorption on (CEO2)6 clusters

Ab-initio studies of adsorbate-surface interactions

Ab initio investigation of the adsorption and reduction of CO2 on 3d transition metals...