DFT, Cathode, Conductivity, Stability, lithium-ion batteries
O3-type layered oxide, density functional theory, structural stability, performance, cathode, sodium-ion batteries
O3-type layered oxide, Density Functional Theory, structural stability, performance, cathode, sodium-ion batteries
Benzimidazole compounds, corrosion inhibitor, QSPR Model, predictive model, machine learning, acid corrosion, Fukui indices, QCP, DFT, MD simulation
Adsorption, voacangine hydroxyindolenine, 10-hydroxycoronahydine, magnetite nanoparticles, Dynamics molecular, DFT.
ADSORPTION, voacangine hydroxyindolenine, 10-hydroxycoronahydine, magnetite, Monte Carlo Simulation, DFT.