Preferred Language
Articles
/
3RYqFIcBVTCNdQwCKzTN
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
...Show More Authors

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

Scopus Clarivate Crossref
View Publication
Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
...Show More Authors

Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
...Show More Authors

Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

... Show More
Preview PDF
Publication Date
Fri Sep 15 2017
Journal Name
كلية الاداب جامعة بغداد
A Contrastive study of ‘Inversion ‘ in Modern English and Modern Arabic Poetry
...Show More Authors

The present paper respects 'inversion' as a habit of arranging the language of modern English and Arabic poetry . Inversion is a significant phenomenon generally in modern literature and particularly in poetry that it treats poetic text as it is a violator to the ordinary text. The paper displays the common patterns and functions of inversion which are spotted in modern English and Arabic poetry in order to show aspects of similarities and differences in both languages. It concludes that inversion is most commonly used in English and Arabic poetry in which it may both satisfy the demands of sound correspondence and emphasis. English and Arabic poetic languages vary in extant to their manipulation of inverted styles as they show changeable f

... Show More
Publication Date
Wed Dec 11 2019
Journal Name
Journal Of The College Of Education For Women
Differences of Style between English and Arabic Political Discourse: A Contrastive Study
...Show More Authors

Traditionally, style is defined as the expressive, emotive or aesthetic emphasis added linguistically to the discourse with its meaning is the same. In the current study, however, style is defined as the linguistic choice that the language users can make for specific purposes.

    This study, thus, aims at analyzing political Arabic and English speeches to find out whether there are differences of style between English and Arabic and whether the choices the language users make  can show any traits of their psychological status.

    To fulfill the above aims, the study hypothesizes that English and Arabic  speeches can be analyzed stylistically and that there are stylistic difference

... Show More
View Publication Preview PDF
Publication Date
Sun Jan 26 2020
Journal Name
Iraqi Journal Of Science
Electronic Structure and Optical Properties of Gaas1-Xpx: A First-Principles Study
...Show More Authors

In this work, the effects of x-value on electrical and optical properties was studied for the two dimensional (2D)GaAs1-xPxstructure by applying the density functional theory.We found that the gallium arsenide(GaAs) and gallium phosphide(GaP) monolayers are bound to each other, while the charge transfer between these two materialsleads to tuning the band gap value between 1.5 eV for GaAs to 2.24 eV for GaP. The density of state, band structure, and optical properties are investigated in this paper.

View Publication Preview PDF
Scopus (5)
Crossref (3)
Scopus Crossref
Publication Date
Mon Sep 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Serum Creatine Activity : A kinetic study in patient of hyper and hypothyroidism
...Show More Authors

Serum   Creatine Kinase  (SCK)  activity was  investigated in  hyper

and  hypqtbyroidim objects. Estimated   Levels  were compared  with

healty controls.

Optimizat.im  of SCK. activity  has. been  achieved  using  0.95 mJ  of

the Semtl.l and  25  m  mol/L of -the subslratet creatitie phosphate  . Reaction mixture  was incubated  at 37C for 1 0 minutes . Data obtained were  r:cflects an  elevation in the enzme activity in hyperthyroidism objec. Determination of the physical parameters (Vma-x  and Km). were ol-,tained applying lit1eweaver- l3:urk Plot analysis. All detemi

... Show More
View Publication Preview PDF
Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Engineering
A Laboratory Study Attempt of Flow and Energy Dissipation in Stepped Spillways
...Show More Authors

A new laboratory study conducted on stepped spillways in order to investigate their efficiency of dissipating flow energy. All previous study on stepped spillway indicated that the flow energy dissipation decreased as increasing in discharge. Increasing in the step numbers and the spillway slope led to energy dissipation decrease. In this study, an experimental attempt to increase energy dissipation at variable discharges was performed on stepped spillway and that leads to decreasing the cost of initiating the stilling basin or may be ignoring it. Five spillways were constructed from concrete and tested to investigate and compare among them. Three were roughed by gravel with different size for each one, one of them was s

... Show More
View Publication Preview PDF
Publication Date
Mon Oct 30 2023
Journal Name
Iraqi Journal Of Science
Blockchain in Realistic Areas of Application and Difficulties Encountered: A Survey Study
...Show More Authors

     Blockchain technologies have grown in popularity over the last few years, with various experts touting the technology's potential applications in a range of businesses, markets, organizations, and governmental institutions. In the brief history of blockchain, an astounding number of incredible implementations have been done in terms of how it may be utilized and the potential effect it may have on a range of sectors. And, because of the great number and complexity of these characteristics, addressing the blockchain's potential and complications can be difficult, especially when seeking to address its purpose and fit for a certain activity. The blockchain's practical skills in fixing multiple challenges that are currently prevent

... Show More
View Publication
Crossref
Publication Date
Sat Mar 09 2019
Journal Name
Journal Of Global Pharma Technology
Biological Activity Study of Schiff Base ligands and their Complexes: A Review
...Show More Authors

Schiff bases (SBs) based on amino acid derivative stand for multipurpose ligands that formed by condensing amino acids with carbonyl groups. They are significant in pharmaceutical and medical areas due to their widespread biological actions such as antiseptic, antifungal, along with antitumor actions. Transition metallic complexes resulting from SB ligands with biological activity were extensively experimented in the literature. In this article, we review, in details, about synthesizing and biological performances of SBs along with its complexes.

Publication Date
Wed Feb 05 2025
Journal Name
Alrafidain Of Law
The Effects of the research and technology development contract -A comparative study-
...Show More Authors

Researching the effects of the research and technological development contract, determining its extent and demarcating the boundaries of the obligations imposed in it, is the cornerstone of economic growth and development, because defining these obligations removes the ambiguity and conflict between interests, by stating the rights owed to each party and even trying to reconcile them, or impose protection by specifying guarantees that are compatible with the essence of the R&D contract, For the purpose of studying the subject thoroughly, we will divide this research into two sections. The first is devoted to identifying the parties to the research and technological development contract. As for the other topic, we will explain the obligation

... Show More
View Publication