Ab initio study of structural, electronic and energetic properties of compounds fo...
Theoretical investigation of chiral molecules in the physicochemical properties of...
Designing electrocatalysts: Effect of water on fundamental and catalytic propertie...
Designing electrocatalysts: from first principles to efficient green energy applic...
Temperature dependence of band gap in hybrid perovskites: a first-principles study
The development of multifunctional catalysts to replace Pt for fuel oxidation reac...