Kharagpur
West Medinipur, WA 721302
India
Indian Institute of Technology (IIT), Kharagpur
Density functional theory, Molecular dynamics, Li- and Na-ion battery, PVDF, gel polymer electrolytes, non-covalent interactions, Electrochemical stability, diffusivity, transference numbers
density functional theory, molecular dynamics, Li- and Na-ion battery, PVDF-supported gel polymer electrolytes, non-covalent interactions, ion diffusivity
magnesiochromite, two-dimensional material, Flexoelectric, Energy harvesting, DFT.
graphitic carbon nitride, DFT, Metal embedding, NO adsorption
Density Functional Theory (DFT), Lanthanide (Ln), Bis-phosphine ligands, Reduced density gradient, Infrared spectra.
2D FeS2, Density Functional Theory, RF Energy Harvesting, Wireless Charging
Radiofrequency, energy harvesting, 2D FeS2, Giant Stark effect, Density functional theory
ZINC OXIDE, Transparent conducting oxide (TCO), Transmittance, Solar cell, DFT
lithium-ion batteries, Multiscale modelling, Diffusion-induced stress, Hollow-shell particles
zinc oxide, Doping, Defect, Urbach Energy, Density Functional Theory
