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1969 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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Tensile and Microstructural Behaviour of Friction Stir Welded AL7050 Hybrid Composites Reinforced with Multani Mitti and Cow Dung Ash
Abstract: The study examines Al7050 aluminum alloy composites made by stir casting and bonded by friction stir welding (FSW), supplemented with environmentally friendly Multani Mitti (MM) and cow dung ash (CDA). The study assesses the effects of different hybrid reinforcement contents (0–8 vol%) on the microstructural properties, hardness, and tensile behavior of the base alloy and its FSW joints. Tensile testing reveals an initial decline at 2% reinforcement but a notable …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 78–89 Read article
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Interfacial Engineering of Carbon Fiber/Epoxy Laminates Using Functionalized Graphene Nanoplatelets: Experimental and Numerical Study
Abstract: Current research work studies the influence of amines(–NH₂) and carboxyl(–COOH) functionalized graphene nanoplatelets on the mechanical and thermomechanical behavior of unidirectional hybrid composite. Composites having different graphene concentration from 0 to 0.7 wt% were fabricated, characterized and analyzed for multiple testing - tensile testing, dynamic mechanical analysis (DMA) and Fourier transform infrared spectroscopy (FTIR). Tensile testing indicates better elastic modulus and tensile strength due to efficient load transfer between nanoparticles …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 61–77 Read article
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Modelling -Based Evaluation of Hybrid Natural Synthetic Fiber Polymer Composites for Sustainable Energy Applications
Abstract: The growing need of lightweight, high-performance, and green energy system materials has increased the research on hybrid polymer composites. This paper gives a modelling-based evaluation of polymer matrix composites which are reinforced using natural fibers like jute, sisal, bamboo in a combination with synthetic glass fibers to be used in sustainable energy sources. An analytical model has been used to assess the effect of hybrid fiber composition on mechanical, thermal, …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 682–688 Read article
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Fracture Analysis of Functionally Graded Material (FGM) Plates Using Extended Finite Element Method: A Review.
Abstract: Functionally Graded Materials (FGMs), have drawn a lot of interest in various engineering applications due to their superior mechanical properties and ability to withstand extreme conditions. Fracture analysis in FGMs focuses on understanding how cracks initiate and propagate within these complex materials. The stress distribution becomes irregular due to spatial property variations which produces different crack paths than what occurs in homogeneous materials. The examination of FGM plates under fracture …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 9–15 Read article
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Dissipative Particle Dynamics Simulation Study on the Evolution of Photoinitiated Free Radical Polymerization Crosslinked Networks
Abstract: Gradient polymer materials overcome the limitations of conventional homogeneous polymers by integrating multiple distinct functionalities within a single continuous structure. Although photoinitiated free-radical polymerization offers excellent spatial and temporal control, the underlying microscopic mechanisms governing network evolution under non-uniform light fields remain poorly understood. In this study, a mesoscale dissipative particle dynamics (DPD) model was successfully developed to couple free-radical polymerization kinetics—including initiation, propagation, crosslinking, and termination—with exponential light attenuation …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 142–158 Read article
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Hybrid Polymer Composites Reinforced with Coconut Shell Fillers and Silica Fume: Synergistic Effects of Industrial By-Products : A Comprehensive Review
Abstract: The increasing requirement of sustainable and high-performance engineering materials has led to increased research in hybrid polymer composites comprising sustainable fillers in the form of renewable biomass or industrial by-products. Among the various bio-fillers that exist, coconut shell filler is gaining much prominence due to its low density, high content of lignin, hardness, and abundance as agricultural waste. Another industrial by-product that is rich in amorphous silica and possesses high …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
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Properties of Biodegradable Films based on Pectin, Mango Kernel Flour and Unrefined Palm Oil
Abstract: This study allowed to develop biodegradable films based on pectin, incorporating mango kernel flour and unrefined palm oil, whose physical and mechanical properties were investigated. Results highlighted the feasibility of developing of these composite films. The film properties showed variability in color, physical, barrier and mechanical properties, depending to concentration of ingredients. Biodegradable films obtained are homogeneous, non-cracked, uniform, and color is mainly orange. Opacity of films increased with the …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 52–62 Read article
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An Integrated Study to Extrapolate the Interaction of NMDAR with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms
Abstract: Objective: Alzheimer’s disease (AD) is the most common neurodegenerative disease affecting the health status of older adults especially those above the age of 60 years. As an outcome, two types of medications have been developed for the treatment of its symptoms which are acetylcholinesterase (AChE) and N-methyl-D-aspartate receptor (NMDAR) antagonist. This paper uses the computational approach to understand the interaction of NMDAR with four major phytocompounds (curcumin, L-epicatechin, ginsenosides, and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 15–27 Read article
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Electromechanical Modeling of Microscale Fluidic Systems with Electro Kinetic
Abstract: Due to their capacity to carry out complex fluid manipulations at the microscale, microfluidic systems have become more popular in a variety of applications. For a variety of industries, including biomedical diagnostics, chemical analysis, and environmental monitoring, achieving precise and effective fluid control is essential. The electromechanical modeling of microscale fluidic systems using electro kinetic actuation is the main topic of this research study. We propose a thorough framework for …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 1, Issue 1, 2023 · pp. 18–22 Read article
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Extrapolations of Periwinkle Secondary Metabolites as Multitarget Inhibitor of Breast Cancer Proteins
Abstract: Objective: Breast cancer is considered one of the most common and dangerous forms of cancer. It is a significant public health issue on a global scale. The study estimates that 10.0 million people will die from cancer this year, and 19.3 million people will develop the disease overall (BC). In this computation approach, nowadays emphasizes new drug discovery, the target protein epidermal growth factor receptor (EGFR) (5UGB), estrogen receptor (ER) …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 36–49 Read article
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QCA-based Implementation of Budget-friendly and Energy-Efficient Exclusive-OR/Exclusive-NOR Gates
Abstract: Quantum-dot cellular automata (QCA) is a novel nanoscale computational approach that proposes reduced dimensions, lower power consumption, increased speed, and deliberate design as a solution to the scaling challenge associated with CMOS technique. QCA is a nascent nanotechnology that utilizes the Coulomb repulsion principle. Quantum computing has emerged as a highly effective paradigm for the creation of energy-efficient hardware at the nanoscale. This article presents implementation of a very efficient …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 1, Issue 2, 2023 · pp. 1–6 Read article
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Advancing Light Emission: A Comprehensive Review of Recent Electroluminescence Material Developments
Abstract: This paper explores the remarkable strides made in the field of electroluminescence and their profound impact on luminescence research. The emission of light because of excitation is known as luminescence. Electroluminescence, a specific form of luminescence triggered by an electric field, has emerged as a promising area of investigation. The underlying principles of luminescence and the intricate mechanisms driving electroluminescence have been examined. Furthermore, recent breakthroughs in electroluminescent materials, device …
Published in Journal of Alternate Energy Sources & Technologies · Vol. 14, Issue 2, 2024 · pp. 08–16 Read article
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Multifactorial Diseases Becoming the Epigenetic Factor for the Genz
Abstract: This comprehensive paper investigates the complex interplay between multifactorial diseases, particularly obesity and cardiovascular disease (CVD), and their relationship with epigenetic mechanisms, highlighting the transgenerational implications of these interactions. The multifaceted nature of obesity and CVD, involving genetic predisposition, environmental influences, and epigenetic modifications, underscores the intricate pathways contributing to disease susceptibility and progression. Drawing upon a synthesis of diverse research findings, the paper elucidates the critical role of genetic …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 16–22 Read article
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Poisson’s Ratio in Stone Dust and Steel Fiber Reinforced Composite Concrete: A Theoretical Approach
Abstract: Poisson's ratio characterizes a material's deformation under load, offering insights into its structural behavior. Yet, there's a lack of research on SDSFC's Poisson's ratio, hindering its widespread adoption. This study aims to fill this gap by investigating SDSFC's Poisson's ratio under various curing conditions and material compositions. By analyzing how curing methods and material components influence Poisson's ratio, we can better comprehend SDSFC's behavior under different circumstances. Additionally, we'll explore …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 88–94 Read article
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Quantitative Structure-activity Relationship in Computer-aided Drug Design: A Review
Abstract: Quantitative Structure-Activity Relationship stands at the forefront of Computer-Aided Drug Design, providing a systematic framework for understanding the relationship between the chemical structure of molecules and their biological activity. The present review delves into the multifaceted realm of quantitative structure-activity relationship methodologies within the landscape of drug discovery. Through an exploration of diverse quantitative structure-activity relationship models, molecular descriptors, validation techniques, and recent advancements, the present article aims to elucidate …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 55–63 Read article
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Enhanced Synthesis Methods and Comprehensive Material Response Analysis in Alloy-Infused Nanocomposites
Abstract: This study looks into the most advanced ways to make alloy-infused nanocomposites and how they react to different materials. It focuses on how these nanocomposites can be used to process and make plastics and composites. A lot of people are interested in alloy-infused nanocomposites because they have better mechanical, thermal, and electrical qualities than regular composites. The goal of this study is to improve the methods used for making nanocomposites …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 175–191 Read article
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Extended Spectrum Beta-Lactamase Production By Acinetobacter baumannii Isolated From Hospital Environment
Abstract: Extended spectrum β-lactamases production was determined by Double Disc synergy test for twenty one bacterial isolates of Acinetobacter bumannii isolated from the hospital environment. This study investigates the prevalence, genetic mechanisms, and clinical implications of ESBL production by A. baumannii. We employed molecular techniques to identify and characterize ESBL genes in clinical isolates, alongside evaluating their susceptibility profiles against a range of antibiotics. These resistant strains were notably associated with …
Published in International Journal of Antibiotics · Vol. 2, Issue 1, 2025 · pp. 71–78 Read article
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Novel Catalytic Strategies for Reducing Residual Stresses and Improving Surface Quality in Machined Ceramic Materials
Abstract: To prepare for material cutting and utilize utility-specific edges, it’s crucial to understand the inherent brittleness of ceramics. This brittleness limits the forming methods available and hinders achieving dimensional accuracy and precision through conventional machining techniques. The fabrication of composite materials is becoming increasingly significant, particularly in technical fields like the automotive industry, where they are used to manufacture engine connecting rods, propeller shafts, brake discs, and more. The machining …
Published in Journal of Catalyst & Catalysis · Vol. 11, Issue 2, 2024 · pp. 01–07 Read article
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Evaluation of T-stress using FEM in an Unsymmetrical Cracks Emanating from a Hole Placed Centrally in a Thin Plate
Abstract: Studying the impact of higher order terms of the William’s series expansion on fracture mechanics problems has received more attention in recent years. Research has demonstrated that the constant term T-stress has a significant impact on the stress and strain fields around the crack tip. In response to mixed mode (I/II) loading, a number of fracture criteria had been developed to characterize failure in linear elastic bodies. When evaluating the …
Published in Journal of Materials & Metallurgical Engineering · Vol. 14, Issue 2, 2024 · pp. 09–20 Read article
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Ranking of Epoxy/Kota Stone Dust/Fly Ash Composite Using Integrated AHP-TOPSIS Approach
Abstract: The generation of industrial waste is a significant contributor to environmental pollution. The stone industry is no exception to this, and it is known to produce a significant amount of waste. The Kota Stone Industry in India is one such industry that generates waste. This research article focuses on composite material selection for mechanical and structural applications by fabricating epoxy composites reinforced with Kota stone dust and fly ash using …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 36–42 Read article