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 02 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of some Mixed Ligand Complexes Containing (8-hydroxyquinoline) and (2 - picoline) with some Metal Ions
...Show More Authors

Complexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline

View Publication Preview PDF
Crossref (5)
Crossref
Publication Date
Mon Mar 31 2025
Journal Name
The Iraqi Geological Journal
Evaluation of Machine Learning Techniques for Missing Well Log Data in Buzurgan Oil Field: A Case Study
...Show More Authors

The investigation of machine learning techniques for addressing missing well-log data has garnered considerable interest recently, especially as the oil and gas sector pursues novel approaches to improve data interpretation and reservoir characterization. Conversely, for wells that have been in operation for several years, conventional measurement techniques frequently encounter challenges related to availability, including the lack of well-log data, cost considerations, and precision issues. This study's objective is to enhance reservoir characterization by automating well-log creation using machine-learning techniques. Among the methods are multi-resolution graph-based clustering and the similarity threshold method. By using cutti

... Show More
View Publication Preview PDF
Scopus Crossref
Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Educational And Psychological Researches
The Impact of Strategy 3-2-1 in acquiring Concepts of Sociology of fourth grade students: The Impact of Strategy 3-2-1 in acquiring Concepts of Sociology of fourth grade students
...Show More Authors

 

Abstract

The current research aims to identify the impact of triangular bridging strategy in the acquisition of sociology of fourth-stage students. To achieve the research objective, the following null hypotheses were adopted: there are no statistically significant differences at a significance level (0, 05) between the average grades of the experimental group students who studied the triangular bridging strategy in acquiring concepts of sociology and average grades of the control group. The researcher has selected the fourth-stage students from Alexandronah School for girls that s related to the Directorate General of Baghdad the sample consisted of (87) students at litera

... Show More
View Publication Preview PDF
Publication Date
Sun Jul 01 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Investigation Liquid Crystalline, Properties of 1, 2, 3-triazole Derivatives via Cycloaddition Reaction
...Show More Authors

The new of compounds synthesized by sequence reactions starting from a reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride to produce the compounds [I]a,b, then the compounds[I]a,b reacted with sodium azide to yield compounds[II]a,b that reacted 1,3-dipolarcycloaddition reaction with acrylic acid to give compounds [III]a,b these compounds reacted with methanol led to ester compounds[IV]a,b then reacted with hydrazine to give acid hydrazide [V]a,b . Finally compounds [V]a,b reacted with aromatic aldehydes to product shiff bases derivatives. The compounds characterized by mp. , IR, 1HNMR in addition to mass spectroscopy for some of them the liquid crystals properties were studied by using polarized optical microsco

... Show More
Scopus (2)
Scopus
Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Institutional Performance Assessment using a model of the European Foundation for Quality Management (EFQM) A case study at an organization
...Show More Authors

The study aims to use the European Excellence Model (EFQM) in assessing the institutional performance of the National Center for Administrative Development and Information Technology in order to determine the gap between the actual reality of the performance of the Center and the standards adopted in the model, in order to know the extent to which the Center seeks to achieve excellence in performance to improve the level of services provided and the adoption of methods Modern and contemporary management in the evaluation of its institutional performance.

The problem of the study was the absence of an institutional performance evaluation system at the centre whereby weaknesses (areas of improvement) and st

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Designing and Application of Mathematical Model A Multi – Objectives for Assessment The Quality Of The Project : A Case Study at Saad Public Construction Company
...Show More Authors

Abstract

This research aims to design a multi-objective mathematical model to assess the project quality based on three criteria: time, cost and performance. This model has been applied in one of the major projects formations of the Saad Public Company which enables to completion the project on time at an additional cost that would be within the estimated budget with a satisfactory level of the performance which match with consumer requirements. The problem of research is to ensure that the project is completed with the required quality Is subject to constraints, such as time, cost and performance, so this requires prioritizing multiple goals. The project

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Engineering
Vertical Stress Prediction for Zubair Oil Field/ Case Study
...Show More Authors

Predicting vertical stress was indeed useful for controlling geomechanical issues since it allowed for the computation of pore pressure for the formation and the classification of fault regimes. This study provides an in-depth observation of vertical stress prediction utilizing numerous approaches using the Techlog 2015 software. Gardner's method results in incorrect vertical stress values with a problem that this method doesn't start from the surface and instead relies only on sound log data. Whereas the Amoco, Wendt non-acoustic, Traugott, average technique simply needed density log as input and used a straight line as the observed density, this was incorrect for vertical computing stress. The results of these methods

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon Apr 01 2019
Journal Name
Applied Water Science
Hydrochemistry as a tool for interpreting brine origin and chemical equilibrium in oilfields: Zubair reservoir southern Iraq case study
...Show More Authors

View Publication
Scopus (32)
Crossref (7)
Scopus Clarivate Crossref
Publication Date
Tue May 09 2017
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
TIME MANAGEMENT AND WORK PRESSURE AND THEIR RELATIONSHIP TO ADMINISTRATIVE LEADERSHIP/ A CASE STUDY AT THE HIGHER INSTITUTE FOR ADMINISTRATIVE DEVELOPMENT OF SECURITY AND ADMINISRATIVE: TIME MANAGEMENT AND WORK PRESSURE AND THEIR RELATIONSHIP TO ADMINISTRATIVE LEADERSHIP/ A CASE STUDY AT THE HIGHER INSTITUTE FOR ADMINISTRATIVE DEVELOPMENT OF SECURITY AND ADMINISRATIVE
...Show More Authors

The research aims to determine the strength of the relationship between time management and work pressure and administrative leadership, where he was taken a sample of (47) of the administrative leadership at the Higher Institute of security and administrative development in the Ministry of Interior was used questionnaire as a key tool in collecting data and information and analyzed the answers to the sample surveyed by using Statistical program (spss) in the arithmetic mean of the calculation and test (t) and the correlation coefficient, the research found the most important results: the existence of significant moral positive relationship between both time management and work pressure and administrative leadership, the leadership of th

... Show More
View Publication Preview PDF
Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
...Show More Authors

A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

... Show More
View Publication
Scopus (4)
Crossref (5)
Scopus Clarivate Crossref