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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
The role of road elements in providing a safe environment for pedestrians
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In the years recently city planning projects have been confirmed sustainable high concentration on planning streets and pedestrian paths being the most prominent component of the urban structure in the city and these me and diverse departments link the city’s sectors and serve as a space for economic, service, and social activities. On the other hand, pedestrian traffic is an essential component of the various means of transportation within the city. Suffer cities in the Middle East and Arab cities in particular are neglecting pedestrian paths in the vital urban environment. Vehicle control mechanisms on roads, and changing the uses of pedestrian paths as result of encroaching on the sidewalks designated for pedestrians. Which leads to a

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Publication Date
Mon Dec 01 2025
Journal Name
Journal Of Kufa For Chemical Sciences
A review on Chromatographic Techniques for the Determination of Pharmaceuticals in Environment
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The past several years have seen an increase in awareness of the pervasiveness of medications as pollutants in the aquatic environment. The main reason for concern regarding the release of pharmaceuticals into the environment is the possibility that biological agents may become opposing to them. The development of precise and reliable analytical techniques for pharmaceutical determination in a range of samples is necessary for their safe use in the pharmaceutical industry and medical treatments. This review offers a summary of chromatographic techniques for identifying and quantifying the examination of pharmaceuticals in a range of environmental samples. Both the general public and the scientific community are currently very intere

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Publication Date
Sun Dec 12 2010
Journal Name
Journal Of Planner And Development
The effect of pedestrian roads in providing a comfortable environment for humans
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Planning of cities show great attention on streets planning as one of the most structural component foundations for cities, that providing many functional needs and connect parts of the city each other, and work as a commercial and services activities centers. Instead of this highly focused on distributing streets with different streets types such as economical and trading and housing streets. This concerned was only on the dimensions and scales of different types of vehicles and their movement. When scale and dimension and movement of mans were as a second priority in designing and planning streets. Which came's first for traditional streets. The research try to submit some designs guides for planners that contribute in re conce

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Publication Date
Sun Sep 01 2024
Journal Name
Rafidain Journal Of Science
Therapeutic Potential of Bacterial Pigments as Antimicrobial Agents A Review Article
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Publication Date
Fri Jun 21 2024
Journal Name
Pharmacia
Synthesis and biological activity evaluation of new isatin-gallate hybrids as antioxidant and anticancer agents (in vitro) and in silico study as anticancer agents and coronavirus inhibitors
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Background: The hybrid compounds hold promise for developing novel pharmaceuticals, potentially exhibiting greater activity, mainly against viruses and cancer diseases, than their components.

Objective: In this study, researchers explored the potential synergistic effects of hybrid molecules by designing and synthesizing a series of isatin-gallate hybrids, denoted as N’-(5-substituted-2-oxoindolin-3-ylidene)-3,4,5-trihydroxybenzohydrazide (3a–d).

Methods: Isatin-gallate hybrids (3a–d) were synthesized by reacting gallic hydrazide with each of the isatin analogs (2a–d). The structures of all produced comp

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Publication Date
Wed Jun 10 2009
Journal Name
Iraqi Journal Of Laser
Real Time Quantum Bit Error Rate Performance Test for a Quantum Cryptography System Based on BB84 protocol
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In this work, the performance of the receiver in a quantum cryptography system based on BB84 protocol is scaled by calculating the Quantum Bit Error Rate (QBER) of the receiver. To apply this performance test, an optical setup was arranged and a circuit was designed and implemented to calculate the QBER. This electronic circuit is used to calculate the number of counts per second generated by the avalanche photodiodes set in the receiver. The calculated counts per second are used to calculate the QBER for the receiver that gives an indication for the performance of the receiver. Minimum QBER, 6%, was obtained with avalanche photodiode excess voltage equals to 2V and laser diode power of 3.16 nW at avalanche photodiode temperature of -10

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Improve studies and calculations for the Bose-Einstein condensation D-D fusion reaction rate
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A theoretical study including the effects of the fusion characteristics parameters on the fundamental fusion rate for the BEC state in D-D fusion reaction is deal with varieties physical parameters such as the fuels density, fuel temperature and the astrophysics S-factor are processed to bring an approximately a comparable results to agree with the others previously studies.

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Publication Date
Fri Jun 18 2004
Journal Name
Iraqi Journal Of Laser
Quantum Cryptography and a Quantum Key Distribution Protocol
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In this article, a short review on the feature of reality and locality in quantum optics is given.
The Bell inequality and the Bell states are introduced to show their direct use in quantum computer and
quantum teleportation. Moreover, quantum cryptography is discussed in some details regarding basic
ideas and practical considerations. In addition, a case study involving distillation of a quantum key based
on the given fundamentals is presented and discussed.

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Publication Date
Wed Mar 19 2025
Journal Name
Chemical Papers
Natural deep eutectic solvents as a green inhibitor of carbon steel corrosion in sulphuric acid
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Publication Date
Mon Feb 20 2012
Journal Name
North Africa Technical Conference And Exhibition
Comprehensive Model for Flash Calculations of Heavy Oils Using the Soave - Redlich - Kwong Equation of State
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Abstract<p>One of the main techniques to achieve phase behavior calculations of reservoir fluids is the equation of state. Soave - Redlich - Kwong equation of state can then be used to predict the phase behavior of the petroleum fluids by treating it as a multi-components system of pure and pseudo-components. The use of Soave – Redlich – Kwon equation of state is popular in the calculations of petroleum engineering therefore many researchers used it to perform phase behavior analysis for reservoir fluids (Wang and Orr (2000), Ertekin and Obut (2003), Hasan (2004) and Haghtalab (2011))</p><p>This paper presents a new flash model for reservoir fluids in gas – oil se</p> ... Show More
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