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Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
(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
(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 ...
Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
(ELSEVIER SCIENCE BV, 2016)
Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with the 6-311 + +G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion ...
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
(SPRINGER, 2016)
Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl ...
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
(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
(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) ...
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
(ELSEVIER SCIENCE BV, 2016)
Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ...
Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
(ELSEVIER SCIENCE BV, 2016)
This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_ 1 6 ) derivatives was investigated experimentally (gravimetric, thermometric, UVvisible spec-trophotometric and ...
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
(ROYAL SOC CHEMISTRY, 2016)
The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) ...
Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
(ELSEVIER SCIENCE BV, 2016)
DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ...