Preferred Language
Articles
/
aBfkXI8BVTCNdQwC73MZ
STUDY OF GEOMETRICAL AND ELECTRONIC PROPERTIES OF ZnS WURTZOIDS VIA DFT
...Show More Authors

Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
...Show More Authors

View Publication
Scopus (6)
Crossref (6)
Scopus Clarivate Crossref
Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Study of the Electronic Properties and Hall Effect of Amorphous Si1-xGex:H Thin Films
...Show More Authors

The electronic properties and Hall effect of thin amorphous Si1-xGex:H films of thickness (350 nm) have been studied such as dc conductivity, activation energy, Hall coefficient under magnetic field (0.257 Tesla) for measuring carrier density of electrons and holes and Hall mobility as a function of germanium content (x = 0–1), deposition temperature (303-503) K and dopant concentration for Al and As in the range (0-3.5)%. The composition of the alloys and films were determined by using energy dispersive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS).
This study showed that dc conductivity of a-Si1-xGex:H thin films is found to increase with increasing Ge content and dopant concentration, whereas conductivity activati

... Show More
View Publication Preview PDF
Publication Date
Tue Oct 01 2019
Journal Name
Ceramics International
A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
...Show More Authors

View Publication
Scopus (5)
Crossref (5)
Scopus Clarivate Crossref
Publication Date
Sat Jan 01 2022
Journal Name
Rsc Advances
Antioxidant properties of butylated phenol with oxadiazole and hydrazone moiety at <i>ortho</i> position supported by DFT study
...Show More Authors

Two series of 1,3,4-oxadiazole derivatives at the sixth position of the 2,4-di-tert-butylphenol group were synthesized.

View Publication Preview PDF
Scopus (7)
Crossref (7)
Scopus Clarivate Crossref
Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
...Show More Authors

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

View Publication Preview PDF
Crossref
Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Laser energy effect on the properties of ZnS thin films prepared by PLD technique
...Show More Authors

Zinc sulfide (ZnS) thin films were deposited on glass substrates using pulsed laser deposition technique. The laser used is the Q-switched Nd: YAG laser with 1064nm wavelength and 1Hz pulse repetition rate and varying laser energy 700mJ-1000mJ with 25 pulse. The substrate temperature was kept constant at 100°C. The structural, morphological and optical properties of ZnS thin films were characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscope (AFM) and UV-VIS spectrophotometer.

View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
...Show More Authors

The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
...Show More Authors

DFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and

... Show More
View Publication Preview PDF
Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Achieving customer satisfaction by booking electronic flight tickets via the Internet of Things technology
...Show More Authors

Abstract:

                The aim of this research is to highlight the importance of achieving customer satisfaction by using information technology and Internet networks in the process of purchasing flight tickets, and switching from the traditional method of purchasing and payment operations to the electronic method, to reduce the financial and non-financial risks associated with the traditional purchasing process, as well as saving time, effort and costs for the customer. The researcher used the deductive approach in linking the variables (achieving customer satisfaction and Internet of Things technology for booking electronic tickets)

... Show More
View Publication Preview PDF
Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Study of Charge Transport y at Au/ ZnSe and Au/ZnS Interfaces Devices
...Show More Authors

  A quantum mechanical description of the dynamics of  non-adiabatic electron transfer in metal/semiconductor interfaces  can be achieved using simplified models  of the system. For this system we can suppose two localized quantum states donor state |D› and acceptor state |A› respectively. Expression of rate constant of electron transfer for metal/semiconductor system derived upon quantum mechanical model and perturbation theory for transition between |𝐷〉 and |𝐴〉 state when the coupling matrix element coefficient is smaller than 0.025eV. The rate of electron transfer for  Au/ ZnSe and Au/ZnS interface systems is evaluated with orientation free energy using a Matlap program. The

... Show More
View Publication Preview PDF