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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Thu Jan 01 2009
Journal Name
Bulletin Of Voronezh State University. The Series "linguistics And Intercultural Communication"
The word-formation structure of zoocomposites with a verb base in various types of languages
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Assessment of some mechanical properties of PMMA/silica/zirconia nanocomposite as a denture base material
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Abstract<p>In this research, nanocomposites of poly(methyl methacrylate) (PMMA) and a mixture of nano silica (SiO<sub>2</sub>) and nano zirconia (ZrO<sub>2</sub>) were prepared in different weight percentages of the nano fillers to improve some of the properties of PMMA resin to be used as a denture base material. The nano filles were surface modified with a coupling agent and added to the PMMA in different amounts. Impact strength, transverse strength, hardness and roughness were tested for both control and experimental groups. The results indicate that PMMA/silica/zirconia nanocomposites, prepared with 5% by weight of both types of fillers, had a slight increase in impact s</p> ... Show More
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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Studying the partial substitution of barium with cadmium oxide and its effect on the electrical and structural properties of HgBa2Ca2Cu3O8+δ superconducting compound
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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Predicting changes on budget expenditures using Markov chains with practical application
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The researchers have a special interest in studying  Markov  chains as one of the probability samples which has many applications in different fields. This study comes to deal with the changes issue that happen on budget expenditures by using statistical methods, and Markov chains is the best expression about that as they are regarded reliable  samples in the prediction process. A transitional matrix is built for three expenditure cases (increase ,decrease ,stability) for one of budget expenditure items (base salary) for three directorates (Baghdad ,Nineveh , Diyala) of one  of the ministries. Results are analyzed by applying  Maximum likelihood estimation  and Ordinary least squares  methods resulting

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Publication Date
Wed Jul 01 2026
Journal Name
Journal Of Energy Storage
Novel multi-lobed tube designs for efficient latent thermal energy storage: A comprehensive study of single and dual-tube configurations
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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Emergency Messages Dissemination Challenges Through Connected Vehicles for Efficient Intelligent Transportation Systems: A Review
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Recent growth in transport and wireless communication technologies has aided the evolution of Intelligent Transportation Systems (ITS). The ITS is based on different types of transportation modes like road, rail, ocean and aviation. Vehicular ad hoc network (VANET) is a technology that considers moving vehicles as nodes in a network to create a wireless communication network. VANET has emerged as a resourceful approach to enhance the road safety. Road safety has become a critical issue in recent years. Emergency incidents such as accidents, heavy traffic and road damages are the main causes of the inefficiency of the traffic flow. These occurrences do not only create the congestion on the road but also increase the fuel consumption and p

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Publication Date
Wed Jun 24 2026
Journal Name
Acta Scientiarum Polonorum Administratio Locorum
Reinvigorating cultural meaning through spatial experience: A triadic model for place-based architectural learning
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Historical cultural environments are a repository of values and symbols that pass down across generations through spatial experiences. Despite their intellectual and cultural potential, their role in fostering belonging and identity has declined; they are often viewed as silent landmarks, isolated from lived experiences. This highlights the need for an integrated model that makes spatial experience a stimulating process for reinvigorating the meaning inherent in historical contexts and reconnecting the new generation with their cultural roots. This research aims to explore how cultural meaning in historical contexts can be reactivated through spatial experience. To achieve this, the study proposes a triadic model – physical encoun

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Publication Date
Fri Nov 29 2024
Journal Name
The Iraqi Geological Journal
Data Driven Approach for Predicting Pore Pressure of Oil and Gas Wells, Case Study of Iraq Southern Oilfields
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Precise forecasting of pore pressures is crucial for efficiently planning and drilling oil and gas wells. It reduces expenses and saves time while preventing drilling complications. Since direct measurement of pore pressure in wellbores is costly and time-intensive, the ability to estimate it using empirical or machine learning models is beneficial. The present study aims to predict pore pressure using artificial neural network. The building and testing of artificial neural network are based on the data from five oil fields and several formations. The artificial neural network model is built using a measured dataset consisting of 77 data points of Pore pressure obtained from the modular formation dynamics tester. The input variables

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
The Characteristics of the Traditional Urban Configuration of ArabIslamic Cities through Form and Moral Values: Al-Kadhimiya as a Case Study
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This paper studies the main characteristics of the traditional urban configuration of Arab cities, as an important built heritage, discussing the approach adopted with such configuration at the local level, and examines its ability to preserve the character of the city, as well as, its responsiveness to the recent  requirements of its society that constantly change; in order to reach the appropriate procedures to deal with the traditional urban configuration of the Iraqi city to achieve a vital cultural communication with the vernacular built heritage, by dealing with the Form-Moral Values structure. Due to its importance within other traditional Iraqi cities, the research chose Al-Kadhimiya as a case study, so it discusses and compares

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Publication Date
Thu Aug 11 2022
Journal Name
Arabian Journal For Science And Engineering
Synthesis and Characterization of Novel Nano Azo Compounds as a New pH Sensor
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