Adsorption of biologically active indoline-2-one on C20 nanocage in various surroundings: A DFT enquiry

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

“…Various molecular properties with speci c parameters are meticulously determined [16,17]. Among the examined qualities are ELUMO, EHOMO, total energy ΔE, electronegativity (χ), hardness (η), softness (σ), electrophilicity index (ω), nucleophilicity index (ε), Chemical potential (Pi), and dipole moment (µ) [18][19][20][21]. Neutrality, a critical aspect, is elucidated by evaluating the disparity between ionization energy (IE) and electron a nity (EA)…”