Published in Applied Physics A
CoFe2O4 nanoparticles were prepared by the co-precipitation method, the structural properties were performed using X-Ray Diffraction (DRX) in the goal to prove the success of Cobalt ferrite formation and determine crystal parameters. The size and morphological study were building using Scanning Electron Microscopy (SEM). The magnetic properties wer...
In this work, three novel long-chain alkyl substituted 1,4-benzothiazine derivatives have been synthesized by alkylation reactions under phase transfer catalysis conditions. The obtained compounds (4, 5 and 6) obtained were characterized using 1H- and 13C- NMR spectroscopy and X-ray. Their molecular and crystal structures have been determined by si...
Published in EURASIP Journal on Advances in Signal Processing
This paper deals with cell identifier (ID) estimation for narrowband-Internet of things (NB-IoT) system. It is suggested to transform the usual maximum likelihood (ML) estimator expression in order to highlight a discrete Fourier transform (DFT), which can be computed with fast algorithms. Therefore, the proposed method is a DFT-based low-complexit...
Published in Physics and Chemistry of Minerals
Experimentally, silica activity (aSiO2) has been shown to have an effect on Mg diffusion in forsterite, but no fully satisfactory mechanism has yet been proposed. We calculated the effects of aSiO2 and aluminium content (the main contaminant in some recent experimental studies), and their co-effect, on Mg diffusion in forsterite, using thermodynami...
Published in Theoretical Chemistry Accounts
Seven different density functionals, including GGAs, meta-GGAs, hybrids and range-separated hybrids, and considering Grimme’s empirical dispersion correction (M06-L, M06-2X, PBE0, B3LYP, B3LYP-D3, CAM-B3LYP, ωB97X) have been tested for their performance in the prediction of molecular structures, energies and energy barriers for a class of newly dev...
Published in Journal of the Korean Physical Society
The structural, electronic and phonon properties of silicene and carbon-substituted silicene (siliphene) were investigated exploiting the density functional theory (DFT) approach. The electronegativity of the C and the Si atoms in the siliphene suggest that when the ratio of carbon:silicon is 1:1, siliphene is a semiconductor. Moreover, the electro...
Published in Journal of Molecular Modeling
Herein theoretical study, we designed sixteen conjugated arylated α, β unsaturated carbonyl thiophene based compounds by using density functional theory (DFT) and time-dependent (TD) density functional theory at modified Perdue Wang density functional MPW1PW91 functional with 6-31G (d, p) basis set. Ground and excited state geometries, electronic a...
Published in Journal of Molecular Modeling
HER-2 type breast cancer is one of the most aggressive malignancies found in women. Tucatinib is recently developed and approved as a potential medicine to fight this disease. In this manuscript, we present the gross structural features of this compound and its reactivity and wave function properties using computational simulations. Density functio...
Published in Journal of Chemical Sciences
AbstractUnderstanding the mechanism and selectivity of CO2 catalytic conversion by H2 on a specific catalyst is of great significance in the context of renewable energy storage from a societal and technological point of view. In this paper, based on the density functional theory calculations, the possible reaction networks of CO2 hydrogenation on t...
Published in Journal of Molecular Modeling
By means of quantum-chemical calculations using Density Functional Theory, Quantum Theory of Atoms in Molecules, and Natural Bond Orbitals, theoretical modeling of intermolecular interactions has been performed for eight nitrosyl iron complexes with aliphatic thiourea ligands, which was aimed at discovering the presence of the NO…NO intermolecular ...
