Browsing by Author "Islam, Nazmul"
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Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and ... -
A novel method for the calculation of bond stretching force constants of diatomic molecules
Kaya, Savas; Kaya, Cemal; Obot, I. B.; Islam, Nazmul (PERGAMON-ELSEVIER SCIENCE LTD, 2016)Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness ... -
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. ... -
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
Kaya, Savas; Guo, Lei; Kaya, Cemal; Tuzun, Burak; Obot, I. B.; Touir, Rachid; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) ...
