Molecular Modelling Approach for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium
2019
Bello, A.U. | Uzairu, A. | Shallangwa, G.A,
Molecular Modelling Approach has been used for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium by the quantum Chemical calculation and molecular dynamics (MD) simulation method. Quantum chemical parameters such as the highest occupied molecular orbital (E-HOMO), the energy of the lowest unoccupied molecular orbital (E-LUMO), energy band gap (ΔE), Dipole Moment ,global electronic chemical potential (μ), chemical softness (σ), chemical hardness (η) and electrophilicity (
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