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34 articles for “computational materials science”
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The Principles and Applications of Structural Symmetry in Natural and Engineered Systems: A Comprehensive Review
Abstract: Structural symmetry is a fundamental constraint across scientific domains, dictating the stability, functionality, and efficiency of systems from the subatomic to the macroscopic. In physics and chemistry, symmetry is mathematically defined through Group Theory, specifically point groups (e.g., Cnv, Oh). These groups govern molecular orbital interactions; high-symmetry configurations, such as the icosahedral C60 fullerene, achieve optimal energy distribution and structural resilience. In Structural Biology, symmetry is an evolutionary strategy for …
Published in Emerging Trends in Symmetry · Vol. 2, Issue 1, 2026 · pp. 30–34 Read article
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Crystal Defects and Their Characterization in Modern Materials Science
Abstract: The physical and chemical properties of crystalline solids are fundamentally dictated by deviations from structural perfection, known as crystal defects. From the point-scale vacancies that drive diffusion to the planar boundaries that determine mechanical strength, defects serve as the primary "tuning knobs" in material design. This review provides a comprehensive examination of point, line, and planar defects, exploring their formation energetics and their role in plastic deformation via crystallographic slip. …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 15–19 Read article
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Critical Analysis on Action of Basti: A review
Abstract: Introduction: Amongst PanchaKarma (Five basic therapeutic procedures in ayurvedic medicine), Basti is considered to be the most powerful tool for treatment. The above statement could be more easily understood with the statement of Acharya Charakaa, that the Basti is the best tool to alleviate the Vata Dosha which is the most powerful Dosha (one of the three basic element deciding health). Some of the ancient researchers have quoted importance of …
Published in Research and Reviews : A Journal of Ayurvedic Science, Yoga and Naturopathy · Vol. 9, Issue 03, 2022 · pp. 32–36 Read article
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Big Data in Chemistry: Problems and Answers
Abstract: The rapid growth of experimental and computational chemistry data, researchers now have access to vast datasets, presenting both significant opportunities and challenges. This paper explores the primary challenges associated with managing, processing, and utilizing big data in chemistry, including data heterogeneity, integration across various scales and systems, lack of standardized formats, and the need for advanced tools for data analysis. Additionally, the paper discusses the ethical concerns of data ownership, …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 9–14 Read article
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Artificial Intelligence in Healthcare for Implants and Tissue Regeneration: Advances, Challenges, and Future Directions
Abstract: Artificial intelligence (AI) has been a revolutionary influence in contemporary healthcare, especially in implant design, biomaterials research, and tissue regeneration. In regenerative medicine, AI facilitates predictive modeling, optimization, and decision-making via the analysis of intricate biological, material, and clinical information. This study analyzes current research on AI applications in implant technologies and tissue regeneration, specifically addressing scaffold engineering, biomaterial characterisation, stem cell and gene treatments, smart biomaterials, and implant planning. …
Published in Journal of Artificial Intelligence Research & Advances · Vol. 13, Issue 3, 2025 Read article
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Silicon Symphony: The Science of Semiconductors Circuits
Abstract: Modern electronics are built on the foundation of semiconductor circuits, which precisely and efficiently control the flow of electrical impulses. This article takes a look at the underlying physics of semiconductor materials and how their unique electrical properties allow the design and functioning of diodes, transistors and integrated circuits. This study links microscopic scientific principles to the behaviour of real circuits. It considers essential concepts such as charge carriers, doping …
Published in International Journal of Solid State Innovations & Research · Vol. 4, Issue 1, 2026 Read article
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Microstructural Design and Functional Properties of Polycrystalline Materials
Abstract: Polycrystalline materials, composed of an aggregate of crystallites or grains, are foundational to modern engineering applications due to their versatile functional properties. The microstructural design—encompassing grain size, shape, orientation, phase distribution, and grain boundary characteristics—plays a pivotal role in determining mechanical, thermal, electrical, and magnetic behavior. This abstract explores the intricate relationship between microstructure and functionality, emphasizing how tailored processing techniques such as thermomechanical treatments, sintering, and additive manufacturing can …
Published in International Journal of Crystalline Materials · Vol. 2, Issue 2, 2025 · pp. 16–20 Read article
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Emerging Trends in Interdisciplinary Perspectives and Future Frontiers in Modern Symmetry
Abstract: Symmetry, long recognized as a cornerstone of the natural sciences, has increasingly found relevance across a variety of disciplines, from physics and mathematics to economics, architecture, and systems theory. This interdisciplinary review explores the expanding role of symmetry as a conceptual and analytical tool, highlighting its applications in diverse fields. In classical and quantum physics, symmetry principles form the foundation for conservation laws, particle interactions, and field equations. In economics …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 1, 2025 · pp. 26–30 Read article
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Automation and new mechanical technologies changing the next industrial age
Abstract: The fast growth of automation and new mechanical technologies is changing the way industries work, making manufacturing and production systems more efficient, accurate, and flexible than ever before. This article looks at how sophisticated mechanical design, robotics, and intelligent automation technologies can work together and how they can improve productivity, lower costs, and make operations more sustainable. To show how mechanical engineers are influencing the next industrial era, we look …
Published in International Journal of Manufacturing and Production Engineering · Vol. 3, Issue 2, 2025 · pp. 18–23 Read article
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A Thorough Examination of the Chemical Engineering Process: Fundamentals, Design, and Application
Abstract: This article gives a full picture of the chemical engineering process, focusing on the basic ideas, methods, and tools that make up the profession. It looks at how chemical, physical, and biological processes change raw materials into useful goods, with a focus on how design, optimization, and control work together in industrial systems. Some of the main topics talked about are process design, thermodynamics, reaction engineering, transport phenomena, and sustainability. …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 3, 2025 · pp. 14–25 Read article
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Exposure of Nanoparticle Leads to Health Hazards
Abstract: Nanotechnology is a technique used for the production of materials of the nanoscale level. This is a new development in technology which usually entails some hazards as well as advantage to society. Thus nanomaterials are well known for their various beneficial uses in the medicines, engineering, computer, etc., in spite of that it is associated with many hazards related to human health. The exposure of nanomaterials through dermal contact, inhalation, …
Published in Research and Reviews: A Journal of Toxicology · Vol. 9, Issue 3, 2019 · pp. 7–18 Read article
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Polymer Based Optoelectronics in Clinical Application Treated with Sodium Fluoride and Aqueous Dimethyl Sulfoxide Solutions
Abstract: In polymer science, dimethyl sulfoxide (DMSO) and sodium fluoride (NaF) are frequently combined to dissolve, modify, or treat particular polymers, most notably in the processing of cellulose and the creation of polyvinylidene fluoride (PVDF) membranes. The viscosities, ultrasonic velocities, and sodium fluoride densities of aqueous solutions of dimethyl sulfoxide (DMSO) have been measured at T=303.15, 308.15, 313.15, and 318.15 K. Fluorides (such as NaF or TBAF) help break inter-chain hydrogen …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 20–29 Read article
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A Review on the Interconnection Between Drug Design and Controlled Drug Delivery Systems
Abstract: Drug discovery and delivery are two branches of science that have historically developed as independent areas of discovery – one focused on optimizing the properties of molecules for biological activity, and the other on controlling the rate, site, and duration for drug release. However, in contemporary pharmacy, these two areas have merged into a single integrated approach – where drug discovery and delivery strategies co-influence each other at each point …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 47–52 Read article
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Viscoelastic Behavior and Wrinkle Formation in Cotton- Polyester Garments: A Data-Driven Approach for Textile Care
Abstract: This study investigates the wrinkle behavior of cotton-polyester blended fabrics by analyzing data from over 1,200 store-handled garments. Integrating concepts from polymer chemistry and computer vision, it aims to establish a smart textile care framework based on fiber-specific wrinkle characteristics. The research identifies how cotton’s hydrophilic and non-elastic structure results in increased wrinkling, while polyester’s thermoplastic and crystalline properties enhance wrinkle resistance. Elastomeric fibers like Lycra contribute to wrinkle recovery …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 50–60 Read article