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64 articles for “and electric properties of molecules”
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Spin-Orbit Coupling, Spin-Spin, and Electric Properties of Hydrogen Fluoride Molecule (HF), Hydrogen Chloride Molecule (HCL) and Hydrogen Bromide Molecule
Abstract: Reviews of the study of the spin-orbit coupling, spin-spin, electronic structure and number electric properties has been carried out such as ionization potential (IP), electron affinity (EA), electronegativity (x), hardness( ), softness (S), and electrophilic (W) of hydrogen fluoride, hydrogen chloride (HCl) and hydrogen bromide (HBr) molecules by using Gaussian program 09 and Gauss view 5.08 program using density function (DFT) method B3LYP/6-311G (d,p). It was found that the values …
Published in Emerging Trends in Chemical Engineering · Vol. 2, Issue 3, 2015 · pp. 1–3 Read article
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Theoretical Study of Substituent Effects on Electronic Properties and Polarizability for (2, 5, 24, 27-Tetrahalogen Pentacene) Molecule
Abstract: DFT and semi empirical methods have been carried out studying (2, 5, 24, 27 tetrahalogen pentacen) molecules using the B3LYP functional and the 6-311G (d, p) basis set and AM1 model. Total energy, electronic properties such as; ionization potential, electron affinity, energy gap, dipole moment, polarizability and electronic potential. The calculated ionization potential (6.126 eV) and electron affinity (1.417 eV) of this molecule is in a good agreement with experimental …
Published in Emerging Trends in Chemical Engineering · Vol. 3, Issue 1, 2016 · pp. 1–8 Read article
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Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article
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Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries
Abstract: Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the …
Published in Journal of Nanoscience, NanoEngineering & Applications Read article
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Calculating the Normalized Absorption Population and Maximium Quantum Number of Electronic States of Isotopic B11H1 AND B11H2 of Boron Hydride Molecules
Abstract: A calculation has been carried out for the theoretical calculation of some of the spectroscopic properties of isotopic B11H1 and B11H2 Boron Hydride molecules, such as the population of the absorption spectrum of electronic transitions X, A and B as a function of the temperature in the range from 50 to 500 K, and values of J in the range of 0 to 20. It was found that the values …
Published in Emerging Trends in Chemical Engineering · Vol. 2, Issue 3, 2015 · pp. 42–49 Read article
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Comprehensive Overview of Analytical Chemistry: Principles, Techniques, and Method Validation
Abstract: Analytical chemistry constitutes a vital discipline within the realm of scientific inquiry, facilitating the identification and measurement of components present in diverse substances and mixtures. This paper delineates the principles, methodologies, and applications of analytical chemistry, focusing on spectroscopy and chromatography techniques. Spectroscopy, including UV-Visible spectroscopy, elucidates molecular properties by analysing the absorption of electromagnetic radiation, while chromatography enables the separation of compound mixtures based on differential affinities to stationary …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 1, 2024 · pp. 14–21 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article
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Exploring Molecular Spectroscopy: Insights into Chemical Structures and Interactions
Abstract: A key tool for understanding the dynamics, structure, and interactions of molecules is molecular spectroscopy. This abstract outlines the key principles and techniques employed in modern molecular spectroscopy, highlighting its significance in various scientific disciplines. The focus is on the principles of absorption, emission, and scattering of electromagnetic radiation by molecules, leading to valuable insights into molecular properties. The abstract begins by discussing the basic principles of molecular spectroscopy, emphasizing …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 1, Issue 1, 2023 · pp. 11–16 Read article
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Gamma- and Electron Beam-Induced Crystalline modification in Poly (Lactic Acid): Effects of Radiation Dose and Dose Rate
Abstract: Poly(lactic acid) (PLA) is an important commercial biodegradable polyester whose properties are dictated by its molecular architecture and semicrystalline nature. The application of ionizing radiation particularly gamma rays and electron beams is extensive for sterilization and materials processing. The effect of ionizing radiation on the crystallinity of PLA is complex however, since irradiation causes concurrently chain scission, radical formation, oxidation, recombination and mobility driven structural reorganization. This work studies the …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Preparation of New Analytical Reagents and Study of Chromatographic Separation
Abstract: There are various types of diagnostic reagents in the laboratory, which involve many specializations in analytical chemistry and detection of pollution levels in river water and environmental pollution, as well as in the preparation of reagents that form as reagents and complexes with elements. Several techniques are shown here in an endless flow, and it is difficult Simply classify them according to a certain principle.; From a methodological point of …
Published in Emerging Trends in Chemical Engineering · Vol. 11, Issue 1, 2024 · pp. 44–58 Read article
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Analyzing The Mechanisms of Polymerization and The Related Kinetic Pathways Using Refined Analytical Methods.
Abstract: In numerous sectors, polymeric materials play a crucial role, yet effectiveness is largely determined by their molecular structure and the processing parameters utilized. This investigation presents an integrative approach aimed at delineating the connections between polymer structure, properties, and processing through sophisticated characterization methods. With the implementation of small angle X Ray Scattering (SAXS),NMR(Nuclear magnetic resonance( spectroscopy) FM(Atomic Force Microscopy) and rheological analysis, we analyze the complex interplay between molecular …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 86–94 Read article
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Enhance Thermal and Conductive Properties through Graph Neural Network-Based Machine Learning-Driven Advanced Polymer Material Design
Abstract: Advanced polymer materials are widely used in modern engineering and manufacturing because of their lightweight nature, flexibility, durability, and adaptability to different applications. However, designing polymer materials with enhanced thermal and electrical properties remains a challenging task. The performance of polymers is influenced by a complex combination of molecular structures, filler materials, processing parameters, and nanoscale interactions. Conventional optimization methods often require extensive experimental trials and computational resources, making it …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 386–407 Read article
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A Comprehensive Survey of Polymer Detection Techniques and Computer-Based Analysis Methods for Advanced Material Characterization
Abstract: Polymers are widely used in aerospace, automotive, biomedical, packaging, electronics, and manufacturing industries because of their lightweight nature, durability, and versatility. Accurate polymer identification and characterization are essential for quality control, recycling, performance assessment, and the development of advanced materials. Characterization helps determine important properties such as chemical composition, molecular structure, thermal stability, mechanical strength, and surface morphology, which influence material performance and application suitability. Traditional polymer detection methods include …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 921–929 Read article
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Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article
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Recent Innovations in Semiconductor Materials for Smart Electronic Devices
Abstract: Recent advancements in semiconductor materials have significantly transformed the design, performance, and functionality of smart electronic devices such as smartphones, wearable systems, IoT devices, autonomous systems, and biomedical electronics. With the continuous demand for higher processing speed, lower power consumption, improved thermal stability, and extreme miniaturization, traditional silicon-based semiconductor technology is facing major limitations. As device dimensions shrink to the nanometer scale, challenges such as leakage current, heat dissipation, and …
Published in Journal of Semiconductor Devices and Circuits · Vol. 13, Issue 2, 2026 · pp. 1–11 Read article
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Effect of Gamma and Electron Beam Irradiations on Crystalline and Gelatinization Properties of Edible Potato Starch
Abstract: Exposure of food material to radiation causes changes in crystalline (damage of crystal structure / lattice distortion), and gelatinization (digestive)properties. Potato starch (PS) is one of the important globally used food supplement in different forms like chips, curries, cusins etc. During its use the PS is exposed to radiations, altering its molecular structure (due to chain cleavages) and bring changes in structural and physical properties ; sometimes ill – effects …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 113–127 Read article
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Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
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Investigation of Electronic Transport Characteristics of Co-Doped B40 Molecular Junction for Detection of Isoprene: A DFT Study
Abstract: The early identification of lung cancer is crucial and it can be diagnosed non-invasively by assessing the exhalation. Analysing a patient's breath profile can reveal malignant growths in their lungs. In this work, B40 co-doped with indium and iron is used as a molecular junction to sense isoprene, a well-known lung cancer biomarker present in the exhalation. The electronic transport characteristics of the molecular junction designed for isoprene detection are …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 907–916 Read article
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Investigation and Concerns on the Mechanics Behind Grain Refinement During ECAP Operation with Applications to Polymers
Abstract: Materials science and engineering have studied Equal Channel Angular Pressing (ECAP) grain refining. This abstract discusses important findings and concerns about grain refining mechanics during ECAP.A adaptable severe plastic deformation method; ECAP refines grain patterns in many metallic materials. Many researches have attempted to understand this phenomenon's complex mechanisms. Microhardness and microstructure (morphology) of AL alloy increase with the increase in pass numbers. It is observed that the mechanical property …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 1–11 Read article
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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article