Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
Theoretical study of the upward band gap bowing effect in halide perovskite materials based on density functional theory (DFT) and hybrid functional (HSE+SOC).
The study of environmentally friendly CO2 sorption agents are growing due to the need of mitigate this gas from atmosphere. Ionic Liquids (ILs) present the advantage of having low vapor pressures and
