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SYNTHESIS, CRYSTAL STRUCTURES, HYDROGEN BONDING GRAPH-SETS AND THEORETICAL STUDIES OF NICKEL ( plus II) CO-ORDINATIONS WITH PYRIDINE-2,6-DICARBOXAMIDE OXIME
(UNIV EL OUED, FAC SCIENCE & TECHNOLOGY, 2017)
The pyridine-2,6-dicarboxamide oxime, C7H9N5O2, was Synthesis and characterises with H-1 NMR and FTIR spectroscopy. The reaction of this ligand with nickel (II) perchlorate yielded green crystals of formula [Ni(C7H9N5O2) ...
DFT study on metal-mediated uracil base pair complexes
(ELSEVIER SCIENCE BV, 2017)
The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p) and cc-PVTZ ...
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 ...
A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
(ELSEVIER SCIENCE BV, 2015)
In particular, in organic chemistry, the electronegativity of functional groups are taken into consideration significantly to predict reaction mechanism and to explain inductive effects of functional groups. In the present ...
Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study
(FRONTIERS MEDIA SA, 2018)
It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of ...
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
(ACADEMIC PRESS INC ELSEVIER SCIENCE, 2017)
The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on ...
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
(ELSEVIER SCIENCE INC, 2017)
The most stable structures of guanine dimer and metal-mediated guanine base pair complexes were determined both in vacuum and solvent (water). Density functional theory (DFT) method is generally used in the calculations. ...
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine
(SPRINGER/PLENUM PUBLISHERS, 2017)
This research deals with some antiepileptic agents that are used to treat antiepileptic seizures. Stable conformational structures corresponding to potential energy minima for each molecule are determined in the gas phase ...
A DFT Study of Determination of the Reactive Sites of the Acetylcholine and Its Agonists: In the Gas Phase and Dielectric Medium
(WILEY-BLACKWELL, 2011)
The reactive behavior of acetylcholine and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and aqueous phase. The calculations ...
DFT and Ab Initio Computational Study on the Reactivity Sites of the GABA and its Agonists, Such as CACA, TACA, DABA, and Muscimol: In the Gas Phase and Dielectric Media
(WILEY-BLACKWELL, 2011)
The reactive behavior of GABA and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and dielectric media. The calculations have ...