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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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Photocatalysis Unveiled: Fundamentals, Mechanisms, and Material Innovations
Abstract: The Industrial Revolution significantly enhanced living standards but also led to severe environmental degradation, making pollution a critical concern for both developed and developing nations. Photocatalysis, a light-driven chemical process, accelerates thermodynamically demanding reactions, such as photosynthesis, offering a promising alternative for deep solar energy storage. This method also minimizes chemical exposure and reduces environmental pollutants generated by industrial activities. A key advantage of photocatalysis is its ability to replace …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 1, 2025 · pp. 08–18 Read article
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The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry
Abstract: Computational chemistry has its roots in the early attempts of theoretical physicists, beginning in 1928, to solve the Schrödinger equation using mechanical calculating machines. These calculations verified that the solutions of the Schrödinger equation quantitatively reproduced experimentally observed properties of simple systems such as the helium atom and the hydrogen molecule. These approximate solutions of larger systems and exact solutions of simple model problems allowed chemists and physicists to provide …
Published in Journal of Catalyst & Catalysis · Vol. 12, Issue 2, 2025 · pp. 01–08 Read article
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Optimization Of Mechanical Properties Of 500/7 Grade Ductile Cast Iron (DCI) By Using SMAW: Applications In Reinforced Composites And Thermoplastics Through Taguchi & GRA
Abstract: Welding, a critical manufacturing process, is broadly engaged to join metals and thermoplastics using heat, pressure, or both. This study inspects the Shielded Metal Arc Welding (SMAW) method to optimize welding parameters and improve the mechanical properties of Ductile Cast Iron (DCI) grade 500/7, a material widely used in high-strength and thermal conductivity applications in aerospace and automotive sectors. Using an L9 OA (orthogonal array), experiments were conducted on nine …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 204–222 Read article
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Nano Positioning for Large Scanning Range for XY Mechanism
Abstract: In this study, an XY flexure stage that provides a variety of motion options while reducing incorrect motions is designed and assessed. In the flexure design, the double parallelogram flexure modules are positioned methodically and symmetrically. The performance of the flexure stage is assessed using finite element analysis, and experimental testing is performed to validate the findings. The built-in prototype of the flexure stage has dimensions of 350 mm x …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 1, 2025 · pp. 30–35 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
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Enhancing Thermal and Mechanical Performance of Polymer-Based Phase Change Materials with Graphite Nanoplatelets: A High-Efficiency Approach for Energy Storage Applications
Abstract: This study explores the performance enhancement and characterization of polymer-based phase change material (PCM) composites reinforced with graphite nanoplatelets (GNPs) for thermal management applications. The integration of GNPs significantly improved thermal conductivity, which increased from 0.38 W/m·K in pure PCM to 2.60 W/m·K with 10 wt% GNPs, marking a 580% improvement. Differential Scanning Calorimetry (DSC) analysis revealed a reduction in latent heat capacity from 180 J/g to 150 J/g—approximately 16.7%—attributed …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 150–162 Read article
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Synthesis of Novel Hybrid Biocomposites and Experimental Investigation of Mechanical Properties
Abstract: As industries increasingly adopt additive manufacturing, the demand for materials that offer better mechanical properties and functionality is on the rise. The purpose of present research work is to develop a novel hybrid biocomposites for 3D printing applications. The acacia bark, waste powder obtained from wet mahanarayan oil consisting of herbs and other bio filler was added in polylactic acid (PLA) for synthesis of hybrid biocomposites filament by twin screw …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 1–12 Read article
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High-Performance Aluminum Matrix Composites Reinforced with Graphene Nanoplatelets a Study on Mechanical and Thermal Behaviour
Abstract: This study investigates the effect of graphene nanoplatelets (GNPs) on the mechanical and thermal properties of aluminum matrix composites (AMCs) fabricated using the powder metallurgy route. Aluminum alloy Al-6061 powder was reinforced with varying GNP concentrations (0, 0.5, 1, 2, and 3 wt%), followed by uniaxial compaction and sintering. The influence of GNP content on the composite’s structural integrity, strength, and thermal behavior was thoroughly evaluated through tensile testing, hardness …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 38–49 Read article
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First Insights into Whole Genome Sequencing of the Mycobacterium tuberculosis Complex: Molecular Diversity and Drug Susceptibility Patterns in Senegal
Abstract: Background: We conducted a bibliographic analysis of the Mycobacterium tuberculosis complex (MTBC) in sub-Saharan Africa, which included the analysis of 8,139 genomic sequences from 34 of the 49 sub-Saharan African countries. Notably, only one complete sequence from Senegal was identified, which had been generated in the United States. Our primary objective was to utilize whole genome sequencing (WGS) to detect resistance in anti-tuberculous strains of the MTBC in Senegal. This …
Published in Recent Trends in Infectious Diseases · Vol. 2, Issue 1, 2025 Read article
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High Expectations, Low Outcomes: Exploring Coping Mechanisms and Psychological Adaptation
Abstract: This review paper explores the psychological impact of high expectations and low outcomes, focusing on coping mechanisms to manage the resulting emotional and mental challenges. The anticipation of a guaranteed future often elevates self-esteem and brings a state of emotional ecstasy. When individuals perceive the future in alignment with their personal terms and conditions, they experience heightened happiness and acceptance of life. This sense of assurance often influences risk-taking capacity, …
Published in International Journal of Trends in Humanities · Vol. 2, Issue 2, 2025 · pp. 31–38 Read article
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Mechanical Analysis and Advanced Manufacturing of Eco-Friendly Groundnut Shell Powder Reinforced Epoxy Composites
Abstract: Polymer composites reinforced with natural materials are gaining significant attention because of their eco-friendly nature, cost-effectiveness, and favorable mechanical properties. This research explores the creation and mechanical analysis of epoxy composites strengthened with groundnut shell powder (GSP), exploring both untreated and benzoyl chloride-treated GSP variations. The research emphasizes utilizing agricultural waste material while achieving enhanced mechanical properties through surface modification and advanced fabrication techniques. The composites were manufactured using the …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 174–185 Read article
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Hybrid Machining Processes in Advanced Manufacturing: A Review of Mechanisms and Industrial Applications
Abstract: Hybrid machining processes (HMPs) have gained considerable attention in recent years as an effective approach to address the growing complexity and performance demands of modern manufacturing systems. These processes combine two or more machining techniques—such as mechanical, thermal, chemical, or electrical methods—into a single setup, enabling enhanced productivity, precision, and adaptability, particularly for hard-to-machine materials like ceramics, composites, and superalloys. The integration of distinct energy sources results in synergistic effects …
Published in Journal of Production Research & Management · Vol. 15, Issue 2, 2025 · pp. 19–24 Read article
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Molecular Docking Analysis of Berberis aristata Phytocompounds as Potential Growth Factor Receptor Blockers in Cancer Therapy
Abstract: Middle-aged and older women are susceptible to breast cancer (BC), a potentially fatal condition. When breast cancer is diagnosed, the median age is 62. Breast cancer diagnoses in women under 45 are comparatively uncommon, whereas the bulk of breast cancer diagnoses occur in women 62 and older. Growth factor receptors are interesting therapeutic targets because of their critical role in the pathophysiology of cancer. Vascular endothelial growth factor receptors (VEGFR-2) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 1–10 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Optimizing Mechanical Properties of Polypropylene Fibre-Reinforced Coconut Shell Concrete
Abstract: This study investigates the impact of polypropylene (PP) fibre reinforcement on the mechanical properties of coconut shell (CS) concrete. The compressive strength of CS concrete is primarily governed by the strength of CS aggregates, with early-age failure attributed to poor bonding and later-stage failure influenced by aggregate strength. The incorporation of PP fibres significantly enhanced compressive, tensile, and flexural strength. At 28 days, compressive strength increased by 1.2–3.45% in CSF …
Published in Recent Trends in Civil Engineering & Technology · Vol. 15, Issue 2, 2025 · pp. 6–12 Read article
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Red Mud Particles' Impact on the Mechanical Properties and Microstructure of AA6005 Composites for Brake Rotor Applications
Abstract: There is increasing focus on utilizing industrial waste as reinforcement in metal matrix composites, driven by the demand for eco-friendly and cost-effective materials in automotive applications. With an emphasis on their possible use in braking rotors, this study examines how red mud particles affect the microstructure and mechanical characteristics of AA6005 aluminum alloy composites. Red mud, a byproduct of the Bayer process, is a good low-cost ceramic reinforcement because it …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 573–581 Read article
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Steel Structural and Functional Characteristics Focusing on Corrosion Mechanisms
Abstract: This research article examines steel structural and functional characteristics, focusing on corrosion mechanisms and inhibitor protection strategies. Steel corrosion affects numerous industries, causing significant economic losses and safety risks. Fundamental electrochemical processes behind various corrosion forms including uniform, pitting, crevice, galvanic, intergranular, and stress-induced corrosion are explained. The chapter highlights the steel industry's importance while investigating how corrosion impacts performance and longevity. Protection methods discussed include material selection, environmental modification, …
Published in International Journal of Minerals · Vol. 2, Issue 2, 2025 · pp. 25–34 Read article
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Comparative Analysis of Natural and Synthetic Fibre-Reinforced Composites: Mechanical Properties, Processing, and Sustainability Considerations
Abstract: The development of fibre-reinforced composites has significantly advanced engineering applications due to their excellent strength-to-weight ratio, corrosion resistance, and versatility. Synthetic fibres such as glass and carbon provide superior mechanical performance, but their production is energy-intensive and environmentally harmful. Natural fibres, including jute, flax, banana, and hemp, offer biodegradability, lower cost, and sustainability benefits, though they often fall short in strength and durability. Hybrid composites frequently demonstrate improved performance by …
Published in Journal of Materials & Metallurgical Engineering · Vol. 15, Issue 3, 2025 · pp. 77–95 Read article
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Evaluation of Critical MMAW Welding Defects Using Computer Simulation in Industrial Manufacturing Systems
Abstract: Manufacturing is one of the key sectors of any countries GDP and welding is one of the prime manufacturing processes of the manufacturing sector. Welding has several notable advantages over mechanical joining techniques, including higher structural integrity, design flexibility, and cost and weight lowers. Welded products/structures are subjected to serious issues of residual stresses and distortions. The performance and sturdiness of the welded structures are severely impacted by weld remaining …
Published in International Journal of Industrial and Product Design Engineering · Vol. 3, Issue 2, 2025 · pp. 18–26 Read article
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Influence of Mechanical Parameters on Corrosion Behavior of Metal Coupons in Simulated Environmental Conditions
Abstract: This study investigates the influence of mechanical parameters—namely applied stress, surface roughness, and deformation history—on the corrosion behavior of metal coupons exposed to corrosive environments. Mild steel and aluminum alloy specimens were prepared with controlled variations in tensile stress, polishing grades, and cold-working levels to simulate real-world mechanical influences. These coupons were immersed in a 3.5% NaCl solution under ambient conditions, and their corrosion rates were monitored over a 30-day …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 2, 2025 · pp. 6–12 Read article