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32 articles for “Computational chemistry”
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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Harnessing Deep Learning to Explore Microbial Community Structure and Carbon Storage Capacity in Mangrove Ecosystems: A Framework for Computationally
Abstract: Mangrove ecosystems represent one of the most efficient natural carbon sinks on Earth, functioning as critical blue carbon habitats that sustain diverse microbial communities responsible for biogeochemical cycling and long-term carbon storage. Despite their global ecological significance, accurately quantifying and predicting carbon sequestration in mangrove systems remains challenging due to the complex interactions between microbial diversity, sediment chemistry, and environmental drivers. This study presents a comprehensive and sustainable artificial intelligence …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 1, 2026 · pp. 41–49 Read article
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From Trace to Truth: Integrating Forensic Science, Analytical Chemistry, Medical Evidence and Artificial Intelligence in Modern Criminal Investigation
Abstract: Modern criminal investigations are inherently interdisciplinary, integrating medical research, forensic science, analytical chemistry, and artificial intelligence (AI) to transform hazy traces into reliable, legally recognised evidence. This study examines the ways in which different domains collaborate across the whole investigation process, ranging from judicial review, laboratory analysis, and computer processing to crime scene management and evidence retrieval. This research is based on a thorough review of scholarly literature and a …
Published in Research and Reviews: A Journal of Toxicology · Vol. 16, Issue 2, 2026 Read article
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Generative Design of Bioactive Orthopedic Composites for Fracture Repair Using an Integrated Conditional GAN–Transformer Framework: A Multi-Objective Approach
Abstract: Orthopedic composite implants for fracture repair must simultaneously satisfy conflicting mechanical and biological demands: high fracture toughness, sufficient compressive stiffness, and bioactive surface chemistry enabling osteoblast adhesion and mineralization. Existing design approaches rely on trial-and-error experimentation, yielding sub-optimal trade-offs between these objectives. This paper presents an integrated conditional Generative Adversarial Network–Transformer (cGAN-T) framework for fully computational, multi-objective generative design of hydroxyapatite (HA)-reinforced polymer composite microstructures targeting Orthopedic fracture repair. A …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 21–35 Read article
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Recent Applications and Influences of Artificial Intelligence (AI) In Chemical and Allied Sciences
Abstract: Artificial Intelligence (AI), the future tool of mankind that can revolutionise scientific research by making it faster, add more efficiently and accurately. During the pandemic situation, the scientific community was parted into two distinct groups, the computation-dependent community could easily continue their research work from their resident, while the works of the other group of researchers with lab-oriented research stopped entirely. In this connection use of AI becomes important and …
Published in International Journal of Cheminformatics · Vol. 1, Issue 2, 2023 · pp. 22–48 Read article
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Symmetry Breaking in Mathematical Models: Bifurcation, Chaos, and Pattern Formation
Abstract: Symmetry breaking serves as a central organizing principle in the understanding of nonlinear systems across physics, biology, chemistry, and engineering. When a system transitions from a symmetric state to an asymmetric configuration, it often signals the onset of new structures, dynamic behaviors, or even chaotic regimes. This review explores symmetry breaking from the theoretical and mathematical perspectives of bifurcation theory, chaos theory, and pattern formation. We discuss how small parameter …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 2, 2025 · pp. 25–30 Read article
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Siri Bhuvalaya – An Ancient Universal Archive of Knowledge in Jain Tradition
Abstract: Siri Bhuvalaya, attributed to the Jain monk Kumudendu around the 11th century C.E., represents a unique multidimensional literary work that outshines conventional textual forms. Encoded through complex numerical matrices known as chakras and combinatorial rules called bandhas, it preserves a vast interdisciplinary compilation encompassing philosophy, mathematics, astronomy, chemistry, medicine, and linguistics. The text embodies Jain doctrines of pluralism and conditional truth by enabling multiple valid readings across over 700 languages. …
Published in International Journal of Trends in Humanities · Vol. 3, Issue 2, 2026 · pp. 10–14 Read article
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Gold Nanoparticle Size, Biodistribution, and Toxicity: Insights from DualEnergy CT
Abstract: Dual-energy and spectral computed tomography (CT) have emerged as powerful platforms for noninvasive, quantitative mapping of nanoparticle biodistribution in vivo. By exploiting the energy-dependent attenuation profiles of high-atomic-number (high-Z) materials, these systems enable material decomposition and element-specific imaging, thereby distinguishing nanoparticle signals from those of soft tissues and conventional iodinated contrast agents. Photon-counting spectral CT further enhances this capability by binning individual photons into multiple energy channels, improving spatial resolution, …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 2, 2025 · pp. 22–34 Read article
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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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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 Read article
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Variation in Ozone at Night in Barrow, Alaska, during Different seasons, and its Relationship to Methane at Different Pressures
Abstract: The study is focus on the investigation of the night-time seasonal variability of ozone (O₃) at Barrow, Alaska, and also it examines its association with methane (CH₄) concentrations at different pressure levels along with solar flux variations on the basis of eighteen years (2003–2020) of observational data, including ground-based ozone measurements, satellite-derived methane data at 100, 200, 300, 400, and 500 hPa, and solar flux (F10.7) values. For finding the …
Published in International Journal of Atmosphere · Vol. 3, Issue 1, 2026 · pp. 44–53 Read article
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A Comprehensive Review on Nanostructured Polymer Composites for CT Imaging Contrast Enhancement in Brain Tumor Diagnosis
Abstract: The detection and characterization of brain tumors require high-resolution and non-invasive imaging modalities that have the ability of differentiating tumorous tissues and healthy brain tissues. Computed tomography (CT) can be included in this number because, in addition to providing speedy scans and penetration to deep tissue, the diagnostic capability in soft tissue organ such as the brain is poor despite low natural contrast. The review is dedicated to the emerging …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 148–162 Read article