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32 articles for “Computational chemistry”
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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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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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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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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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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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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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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 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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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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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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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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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
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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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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 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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Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 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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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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The Art of Drug Design and Process Chemistry
Abstract: The creation of safe and efficient medications depends heavily on the art of drug design and process chemistry. This multidisciplinary discipline designs and optimizes drug candidates for therapeutic uses by fusing the concepts of biology, chemistry, and engineering. Researchers can develop compounds with pharmacological activity by using logical drug design techniques if they have a thorough understanding of the molecular targets implicated in disease pathways. By making it easier to …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 1–10 Read article
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Principles of Computer Infrared Spectroscopic Diagnostics, Classification and Prognostication of the Methods of Treatment of the Tumors
Abstract: The paper presents the formulated principles of computer infrared spectroscopic diagnostics, classification and prognostication of the methods of treatment of the tumors that permit to develop original software. The developed software allows using of the modern methods of physical chemistry analysis and mathematical modeling in diagnostics, treatment and management of the oncological patients. The essence of this using consists of in the establishment of the basic physical chemistry reasons for …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 8, Issue 1, 2019 · pp. 1–4 Read article