H. Nikoofard

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The values for the standard molar enthalpies of formation of a series of the B-ring position alkyl-substituted thiophenes are calculated at 298.15 K using the Hartree-Fock (HF) and density functional theory (DFT) techniques. The results obtained are discussed in term of the substituent effect on the structural, electronic, and energetics of the titled(More)
An electro-chemically active composite film containing the environmentally friendly surfactant sodium dodecyl sulfate (SDS) and poly(1-amino-9,10-anthraquinone) (PAAQ) is used as an electron transfer mediator in the electro-chemical oxidation of catechol. Compared with the bare platinum (Pt) electrode, the Pt/PAAQ-SDS modified electrode remarkably lowers(More)
Molecular docking and molecular dynamics (MD) simulations were used for determining the binding positions of 2-aroylbenzofuran-3-ols, which positions cannot be attained from experimental studies. MD simulation was performed for all initial structures docked within 15000 ps. RMSD and potential energy analysis showed that all simulations reach equilibrium(More)
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