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19 articles for “applied computing chemistry”
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Optimization of Thermo-Mechanical Controlled Processing (TMCP) Using Swarm Intelligence
Abstract: In low carbon steel manufacturing, the thermo-mechanical controlled processing (TMCP) has been developed as a grain refinement method that performs a noticeable upgrading in productivity and service performance. Optimizing TMCP by choosing the best strain rate through experiments in labs requires so much effort, time, and cost. In this paper, we developed a new technique based on solving the Zener-Holloman parameter equation via swarm intelligence to get the best strain …
Published in Journal of Computer Technology & Applications · Vol. 14, Issue 1, 2023 · pp. 64–69 Read article
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Advances in Lung Cancer Detection and Diagnosis: An Integrative Approach Using Computational Chemistry, Statistics, Bioinformatics, Artificial Intelligence, and Machine Learning
Abstract: Lung cancer is still one of the most common and lethal cancers globally, accounting for more than a million deaths each year. Prompt detection is important, and imaging techniques like chest X-rays, MRIs, PETs, CTs, and molecular imaging have become important tools. But still, even though all these techniques do not provide an accurate classification of the lesion, they have led to the development of computer-based high-resolution image analysis. Computer …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 13, Issue 2, 2026 Read article
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Nanomaterials and Their Effects on the Environment: Analyzing Widespread Use
Abstract: Due to the need and uses of nanoparticles in a wide variety of fields of human activity, including industry, agriculture, commerce, medical, and public health, there has been a significant uptick in interest in nanotechnology among the general populace. Because of the inevitability of environmental exposure to nanomaterials as a consequence of their increasing incorporation into our everyday lives, more and more focus is being placed on the study of …
Published in Journal of Polymer & Composites · Vol. 11, Issue 1, 2023 · pp. 97–103 Read article
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Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article
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The Impact of Artificial Intelligence on the Sales and Marketing of Pharmaceutical Products
Abstract: The rapid development of computing and technology has permeated all branches of science, with artificial intelligence (AI) emerging as a pivotal field in computer science. AI has significantly influenced disciplines ranging from basic engineering to pharmaceuticals. In healthcare and medicinal chemistry, AI applications have become indispensable. Traditional drug discovery approaches are gradually being overtaken by computer-aided drug design. In recent years, artificial intelligence (AI) and machine learning (ML) have become …
Published in Research and Reviews: A Journal of Health Professions · Vol. 15, Issue 1, 2025 · pp. 10–18 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 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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Integrated Computational and Bio-catalytic Transformations: DFT-Guided Mechanistic Insights, Machine Learning, and Nano-biocatalyst Engineering for Sustainable Catalysis
Abstract: Computational catalysis has emerged as a transformative scientific discipline that integrates quantum chemistry, molecular modeling, machine learning, and density functional theory (DFT) to understand catalytic mechanisms and design highly efficient catalytic systems for sustainable industrial applications. The increasing global demand for environmentally responsible chemical manufacturing has accelerated research on advanced catalytic materials including transition metal catalysts, metal–organic frameworks (MOFs), homogeneous catalysts, heterogeneous systems, and bimetallic catalysts involving nickel and iron. …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 36–44 Read article
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From Quantum Chemistry to Bioprocess Intensification: Advanced Computational Modeling and Enzyme-Based Catalytic Platforms for Green Chemical Transformations
Abstract: Green chemistry requires the development of sustainable catalytic systems that minimize waste generation, reduce energy consumption, and improve process efficiency. Computational chemistry and biocatalysis have emerged as complementary approaches for environmentally responsible chemical manufacturing. Computational techniques such as quantum chemistry, density functional theory (DFT), molecular dynamics, and machine learning provide mechanistic insights into catalytic reactions and support the rational design of efficient catalysts. These approaches enable the prediction of reaction …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 45–52 Read article
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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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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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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 Study of Sombor Index on Generalized Abid–Waheed Graphs for Polymer Modeling
Abstract: This study investigates the topological properties of generalized Abid Waheed graphs. Development of theoretical models in chemistry, reducing computational complexity while analysing large molecules or networks Abid Waheed graphs play a significant role. Motivated by these findings, the research was extended to encompass generalized Abid Waheed graphs, characterized by r cycles of order s. A notable similarity between Abid Waheed graphs and Jahangir graphs was observed. The potential applications of …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 267–274 Read article
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Revolutionizing Petrology and Mineralogy: The Study of AI and Advanced Sensor Technologies
Abstract: Petrology and mineralogy are fundamental to understanding Earth's intricate processes, from crustal evolution to economic resource formation. However, traditional methods, while precise, are often laborious, time-consuming, and occasionally subject to interpretive bias. This abstract explores the transformative potential of integrating cutting-edge Artificial Intelligence (AI) and advanced sensor technologies to revolutionize data acquisition, analysis, and interpretation in these critical geosciences. Advanced sensor technologies, including high-resolution spectral imaging (hyperspectral, Raman), automated X-ray …
Published in International Journal of Minerals · Vol. 2, Issue 2, 2025 · pp. 1–11 Read article
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Shape-Memory Polymer Systems in Custom-Fit Prosthetic and Orthotic Design
Abstract: SMP systems have now become important materials in constructions of custom-made prosthetic and orthotic devices. They can back and forth change shape based on heat, humidity or light. The capability allows physicians and patients to shape the devices quickly and change them in real time which is not possible with ordinary plastics. Antinomy, comfort is vital and distribution of forces changes continuously in the rehabilitation engineering. The solution to these …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 254–263 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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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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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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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