DFT global optimization of gas-phase subnanometer Ru–Pt clusters
DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters
Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z= As, Sb) for optoelectronic and thermoelectric applications: A DFT-GGA and mBJ studies
A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X= Cl, Br): DFT-GGA and mBJ studies
DFT study of the structure, chemical ordering and molecular adsorption of Pd–Ir nanoalloys
Study on pressure-induced band gap modulation and physical properties of direct band gap Ca3NX3 (X = Cl, Br) for optoelectronic and thermoelectric applications
DFT-based global optimization of sub-nanometer Ni–Pd clusters
A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B= As, Sb) photovoltaic …
Altering CO binding on gold cluster cations by Pd-doping
Effect of palladium doping on the stability and fragmentation patterns of cationic gold clusters
