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Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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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 nanocages could be improved without additional expensive structural manipulations. After the NT had been absorbed into the nanocage, UV–Vis spectrum analysis revealed that the transmission wavelength shifted significantly toward 390.07 nm. Hence, a redshift occurs when the NT molecule gets near the B24N24 nanocage. According to the present study model, B24N24 nanocages are possibly promising devices for NT sensors based on their electronic and structural properties.

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Publication Date
Wed Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Tue Jun 23 2026
Journal Name
Journal Of Molecular Structure
Cu(II) Complex of a Novel Azo Derivative from Vanillin : Synthesis, Characterization, Dyeing, Corrosion Inhibition, Anticancer Activity, DFT, Molecular Docking and ADME Studies
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In the ongoing series of our research, we prepared a new multifunctional azo-vanillin ligand (HL) and its Cu(II) complex to investigate their potential as versatile compounds for industrial/pharmaceutical purposes. Structural integrity was determined through spectroscopic analyses (FT-IR, NMR, Mass and UV-Vis), highlighting a distorted square planar geometry for the metal complex. The ligand was examined for its dyeing potential on wool and cotton with the latter showing better substantivity to cellulosic fibers and behaving as a good direct dye having excellent washing fastness. Furthermore, leveraging its surface-active properties, the ligand was tested as a green corrosion inhibitor for C-45 steel in a saline medium (3.5% NaCl) acr

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Enhanced Chain-Cluster Based Mixed Routing Algorithm for Wireless Sensor Networks
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Energy efficiency is a significant aspect in designing robust routing protocols for wireless sensor networks (WSNs). A reliable routing protocol has to be energy efficient and adaptive to the network size. To achieve high energy conservation and data aggregation, there are two major techniques, clusters and chains. In clustering technique, sensor networks are often divided into non-overlapping subsets called clusters. In chain technique, sensor nodes will be connected with the closest two neighbors, starting with the farthest node from the base station till the closest node to the base station. Each technique has its own advantages and disadvantages which motivate some researchers to come up with a hybrid routing algorit

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Advanced Pharmacy Education And Research
Comparative biosimilar quality studies between a rituximab product and MabThera
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Publication Date
Tue Feb 18 2025
Journal Name
International Journal Of Scientific Research In Science, Engineering And Technology
A Comprehensive Review on Cryptography Algorithms: Methods and Comparative Analysis
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The evolution of cryptography has been crucial to preservation subtle information in the digital age. From early cipher algorithms implemented in earliest societies to recent cryptography methods, cryptography has developed alongside developments in computing field. The growing in cyber threats and the increase of comprehensive digital communications have highlighted the significance of selecting effective and robust cryptographic techniques. This article reviews various cryptography algorithms, containing symmetric key and asymmetric key cryptography, via evaluating them according to security asset, complexity, and execution speed. The main outcomes demonstrate the growing trust on elliptic curve cryptography outstanding its capabi

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Publication Date
Fri Oct 10 2025
Journal Name
Journal Of Visualized Experiments
Explainable AI for Visual Inspection: A Comparative Analysis and Review
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Explainable Artificial Intelligence (XAI) techniques enable transparency and trust in automated visual inspection systems by making black-box machine learning models understandable. While XAI has been widely applied, prior reviews have not addressed the specific demands of industrial and medical inspection tasks. This paper reviews studies applying XAI techniques to visual inspection across industrial and medical domains. A systematic search was conducted in IEEE Xplore, Scopus, PubMed, arXiv, and Web of Science for studies published between 2014 and 2025, with inclusion criteria requiring the application of XAI in inspection tasks using public or domain-specific datasets. From an initial pool of studies, 75 were included and categorized in

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Publication Date
Fri Feb 09 2024
Journal Name
Sustainability
Enhancing Asphalt Performance and Its Long-Term Sustainability with Nano Calcium Carbonate and Nano Hydrated Lime
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Nanomaterials enhance the performance of both asphalt binders and asphalt mixtures. They also improve asphalt durability, which reduces resource consumption and environmental impact in the long term associated with the production and transportation of asphalt materials. Thus, this paper studies the effectiveness of Nano Calcium Carbonate (Nano CaCO3) and Nano Hydrated Lime (NHL) as modifiers and examines their impact on ranges from 0% to 10% through comprehensive laboratory tests. Softening point, penetration, storage stability, viscosity, and mass loss due to short-term aging using the Rolling Thin Film Oven Test (RTFO) were performed on asphalt binders. Results indicated a significant improvement in binder stiffness, particularly

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Publication Date
Mon Dec 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of artificial anionic dye by electrocoagulation and electro-oxidation combined system using aluminum and nano (Cu-Mn-Ni) composite electrodes
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      The combined system of electrocoagulation (EC) and electro-oxidation (EO) is one of the most promising methods in dye removal. In this work, a solution of 200 mg/l of Congo red was used to examine the removal of anionic dye using an EC-EO system with three stainless steel electrodes as the auxiliary electrodes and an aluminum electrode as anode for the EC process, Cu-Mn-Ni Nanocomposite as anode for the EO process. This composite oxide was simultaneously synthesized by anodic and cathodic deposition of Cu (NO3)2, MnCl2, and Ni (NO3)2 salts with 0.075 M as concentrations of each salt with a fixed molar ratio (1:1:1) at a constant current density of 25 mA/cm2. The characteristics structure and surface morphology of the depo

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Publication Date
Mon Jul 01 2024
Journal Name
Ecological Engineering & Environmental Technology
Use of Nano Co-Ni-Mn Composite and Aluminum for Removal of Artificial Anionic Dye Congo Red by Combined System
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The removal of congo red (CR) is a critical issue in contemporary textile industry wastewater treatment. The current study introduces a combined electrochemical process of electrocoagulation (EC) and electro-oxidation (EO) to address the elimination of this dye. Moreover, it discusses the formation of a triple composite of Co, Mn, and Ni oxides by depositing fixed salt ratios (1:1:1) of these oxides in an electrolysis cell at a constant current density of 25 mA/cm2. The deposition ended within 3 hours at room temperature. X-ray diffractometer (XRD), field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and energy dispersive X-ray (EDX) characterized the structural and surface morphology of the multi-oxide sedim

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Publication Date
Thu Nov 30 2023
Journal Name
Research Journal Of Pharmacy And Technology
Preparation and Evaluation of Aceclofenac Solid Dispersion by Fusion Technique and Effervescent Assisted Fusion Technique: Comparative Study
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Solid dispersion (SD) is one of the most widely used methods to resolve issues accompanied by poorly soluble drugs. The present study was carried out to enhance the solubility and dissolution rate of Aceclofenac (ACE), a BCS class II drug with pH-dependent solubility, by the SD method. Effervescent assisted fusion technique (EFSD) using different hydrophilic carriers (mannitol, urea, Soluplus®, poloxamer 188, and poloxamer 407) in the presence of an effervescent base (sodium bicarbonate and citric acid) in different drug: carrier: effervescent base ratio and the conventional fusion technique (FSD) were used to prepare ACE SD. Solubility, dissolution rate, Fourier transformation infrared spectroscopy (FTIR), PowderX-ray diffraction

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