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...

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...

New ideas for the Basin-Hopping Monte Carlo method applied to the global optimization...