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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Account the expected values ??for a single particle to a group of atoms and ions
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Technique was used to retail for analyzing atom beryllium ion cathode of an atom lithium to six pairs of functions wave which two ?????? and the rest of the casing moderation and to analyze atom lithium ion Mob atom beryllium to three pairs of functions wave pair of casing and the rest of the casing moderation using function wave Hartree Fock and each casing email wascalculate expected values ??....

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Publication Date
Wed Jul 26 2023
Journal Name
Journal Of Aridland Agriculture
Modern GPS diagnostic technique to determine and map soil hardpan for enhancing agricultural operation management
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Among the undesirable effects of soil compaction is a measurable reduction in plant growth and crop yield. The prevailing belief is that compacted tillage pans are caused by repetitive farming practices, heavy tractors, tillage tools, and field traffic. This experiment was conducted to determine and map the hardpan layers across an agricultural field through advanced technologies of precision agriculture. These valuable techniques such as data logger, yield map, and data analysis of performance indicators were linked with accurate global positioning systems (GPS) datasets. These important technologies provided the farmers and helped them to identify and manage areas of the fields with higher compacted layers. Three ground speeds 4.3

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Publication Date
Sat Oct 20 2018
Journal Name
Journal Of Economics And Administrative Sciences
Calculate the Average Run Length (ARL) to Detect the Deviation in the Process A case Study in an Industrial Organization
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Statistical control charts are widely used in industry for process and measurement control . in this paper we study the use of markov chain approach in calculating the average run length (ARL) of cumulative sum (Cusum) control chart for defect the shifts in the mean of process , and exponentially weighted moving average (EWMA) control charts for defect the shifts for process mean and , the standard deviation . Also ,we used the EWMA charts based on the logarithm of the sample variance for monitoring a process standard deviation when the observations (products are selected from al_mamun factory ) are identically and independently distributed (iid) from normal distribution in continuous manufacturing .

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Crossref
Publication Date
Thu Jul 01 2021
Journal Name
Chemical Methodologies
Novel Synthesis of Some N-Hydroxy Phthalimide Derivatives with Investigation of Its Corrosion Inhibition for Carbon Steel in HCl Solution
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In the current study, new derivatives were synthesized by reaction of N-hydroxyphthalimide with chloro acetyl chloride in the presence of Et3N as a base to form 1,3-dioxoisoindolin-2-yl 2-chloroacetate (B1), which in turn enters several reactions with different amines where it interacts with primary amines to give 1,3-dioxoisoindolin-2-yl acetate derivatives (B2-B4) in basic medium, in the same way it interacts with these amines but with adding KNCS to form thiourea derivatives (B5-B7). It also reacts with diamines to give bis(azanediyl) derivatives (compounds B8-B10). The prepared derivatives were diagnosed using infrared FTIR and 1HNMR,13CNMR for some derivatives. Compounds B4, B5 and B9 were measured as corrosion inhibitors the inhibitio

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Publication Date
Mon Jan 01 2024
Journal Name
Computer Modeling In Engineering &amp; Sciences
A Review and Bibliometric Analysis of the Current Studies for the 6G Networks
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Publication Date
Wed Feb 16 2022
Journal Name
Journal Of Economics And Administrative Sciences
Solving Resource Allocation Model by Using Dynamic Optimization Technique for Al-Raji Group Companies for Soft Drinks and Juices
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In this paper, the problem of resource allocation at Al-Raji Company for soft drinks and juices was studied. The company produces several types of tasks to produce juices and soft drinks, which need machines to accomplish these tasks, as it has 6 machines that want to allocate to 4 different tasks to accomplish these tasks. The machines assigned to each task are subject to failure, as these machines are repaired to participate again in the production process. From past records of the company, the probability of failure machines at each task was calculated depending on company data information. Also, the time required for each machine to complete each task was recorded. The aim of this paper is to determine the minimum expected ti

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Crossref
Publication Date
Fri Sep 05 2014
Journal Name
Engineering And Technology Journal
New Method to Increase the Ability of the Water for Dissolving Total Salts in Soil by Using the Magnetism
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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some Metal Complexes of [4-Methoxy-N-(pyrimidine-2-ylcarbamothioyl)benzamide]
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A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.

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Publication Date
Wed Sep 30 2015
Journal Name
College Of Islamic Sciences
The impact of the organization of markets, old and new in the holy city of Karbala
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Any city that has such a market and is organized, organized and established

Mini
And respect
Freedom of expression
Profile.
Conflict resolution and conflict resolution

Political
Which affected the growth of some markets
And religious th
The search for the return of economic and cultural activity and the emigration of some others
Cultural exchange and trade, which in turn
Al-Rifaie
We took the problem that we are experiencing
Menia, the holy city of Karbala in the market organization, has suffered from fierce attacks
Economic and heritage
e
As well as tourism and tourism, as it depends on the abundance of visitors, tourists and residents in terms of needs and motivation
Resource

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