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26 articles for “chemical calculation”
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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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Using Artificial Intelligence for The Design of Polymeric Drug Delivery Systems
Abstract: AI is cost effective and time efficient process. Artificial intelligence is a method which uses high speed calculation, the improvement regarding algorithm along with collection about biological and chemical features in pharmaceutical exploration and development .Present day because continuous progress towards machine learning (ML),Artificial intelligence an effective statistics analysing technology might have been broadly utilized in drug design .In pharmaceutical exploration and research employ of AI in target identification, compound …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 1018–1027 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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Role of Electron Donors in MgCl2 Supported Ziegler-Natta Catalysis: DFT Approach
Abstract: An insight into the nature of carbonate-based electron donors in high-activity MgCl2 supported Ziegler-Natta (Z-N) catalysts has been studied and compared with conventional phthalate and diether systems by employing density functional theory (DFT) calculations. In the catalyst activation (one of the important processes to produce the active catalyst sites), the conventional monometallic and recently characterized bimetallic (TiCl2(Et)–Cl–AlEt2) active site are studied in the presence/absence of electron donors. These active sites …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 51–81 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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Identifying and Mitigating Chemical Hazards Through Hazard Identification and Risk Assessment Using Failure Mode and Effects Analysis (FMEA)
Abstract: Chemical exposure represents a significant occupational health and safety concern in the chemical industry. Effectively addressing these hazards requires teamwork among various occupational health and safety experts, such as general OHS professionals, occupational hygienists, and occupational health practitioners. This research focuses on analyzing hazards and developing control measures for industrial chemicals, evaluating their toxicity, and using these assessments in regulatory decision making. It starts by addressing the availability of toxicological …
Published in Journal of Industrial Safety Engineering · Vol. 11, Issue 1, 2024 · pp. 52–62 Read article
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Evaluation of Chemical Application as Pilot to Improve Oil Production from High Viscous Oil in Sandstone Reservoir
Abstract: Chemical injection stimulation is one of worldwide proven technologies for viscosity reduction and mobility enhancement. The principle mechanism is to reduce heavy oil viscosity by injecting of active chemical agent solution into reservoir as huff and buff practice, the agent solution is act at near wellbore area by remove plugging of heavy organic material, Energy support due to large quantity of stimulation liquid being injected into the formation, viscosity reduction …
Published in Journal of Petroleum Engineering & Technology Read article
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Corrosion and Corrosion Protection of Cast iron due to Bio-organism
Abstract: Cast iron is a high tensile strength metal. It is generally used for making tools, pipe fitting, electrical fitting equipment and rail track. It interacts with corrosive substances to develop electrochemical cell on their interface. Corrosive substances are acids, bases, salts, bio-wastes, particulates and pollutants. These substances produce hostile medium for materials. These harmful wastes discharge by industries, households, agricultural, urbanization, development of infrastructure, construction works, thermal power stations, hydropower, …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 105–114 Read article
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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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Synthesis and Functional Group Analysis of Solution Processed Zinc Oxide Thin Film Grown on Polyethylene Terephthalate
Abstract: Flexible electronics field is growing every day. Existing technology is facing issues like brittleness, toxicity, inadequacy. Fabrication cost increases in processing of such materials. In this work, zinc oxide nanoparticles synthesized by solution processing technique were used to grow 120nm thick thin film (TF) on Polyethylene terephthalate (PET). This method reduces the processing cost and Zinc Oxide (ZnO) is cheaper and abundant in comparison to other semiconductors option. Material was …
Published in Journal of Polymer & Composites · Vol. 12, Issue 3, 2024 · pp. 56–66 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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Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
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Polymer Chemistry Perspectives: Applying the Water Quality Index (WQI) for Groundwater Quality Assessment
Abstract: Through the utilization of polymers' special qualities, such as their capacity to concentrate analytes and their affinity for particular pollutants, we establish a strong framework for assessing groundwater quality. A more thorough understanding of groundwater contamination is made possible by the integration of polymer-based techniques with the WQI, empowering stakeholders to decide on remediation and water resource management strategies with knowledge. The quality of groundwater, especially shallow groundwater, is being …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 119–124 Read article
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Assessment of Water Quality along River Ethiope, Delta State
Abstract: The environment, economic growth, and human health all depend on the quantity and quality of water supplies. Given this, the significance of water quality monitoring cannot be overstated.This study was aimed at assessing the water quality of River Ethiope. To achieve this, surface water samples were collected from Ethiope River along its banks at the following towns; Umuaja (SWI), Ebedie (SW2), Abraka (SW3), Sapele (SW4) and Ughara (SW5) axis during …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 8–16 Read article
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TiO₂ Nanostructured Material-based Gas Sensor for Detecting Oxygen and LPG Gases
Abstract: This Paper investigates the use of TiO2 nanowires and nanotetrapods on glass and silicon substrates for sensing combustible gases such as LPG (Liquid Petroleum Gas) and Oxygen. The growth of Titanium dioxide (TiO2) nanowires/nanorods/nanotetrapods was investigated using both physical and chemical methods. In thermal evaporation method, both with and without vacuum conditions, was employed to synthesize various TiO2 nanostructures. A vacuum coating machine was utilized to create uniform TiO2 thin …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 443–451 Read article
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Determination of Compatibility of Polymer Systems and Study of Chemical Properties of their Mixtures
Abstract: We have obtained mechanical strength of materials as a result not by synthesizing new polymers, but by using industrial polymers. We have developed a technology for obtaining new composite materials based on industrial multi-tonnage polymers of high-strength polyethylene (HSPE), polyvinyl chloride (PVC), polyurethane thermoplastic elastomer (DUTEP), butyl rubber (BR), chlorocarboxylate polyethylene (CCPE), ethylene propylene rubber (EPR). To obtain a composition from these polymers, their mixture compatibility was first determined using …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 17–29 Read article
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Waste-Heat Recovery Systems for Sustainable Industrial Energy Management
Abstract: Industrial processes consume vast amounts of energy, often resulting in substantial heat losses to the environment. Waste-heat recovery (WHR) systems provide a viable solution to harness this otherwise lost thermal energy, improving overall energy efficiency, reducing operational costs, and contributing to sustainable industrial practices. This study investigates the design, implementation, and optimization of waste-heat recovery systems across various industrial sectors, including power generation, chemical processing, cement production, and steel manufacturing.The …
Published in Journal of Water Pollution & Purification Research · Vol. 13, Issue 1, 2026 · pp. 78–84 Read article
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Corrosion and Corrosion Protection of Unio in Carbonic Acid Medium
Abstract: Unio is a calciferous animal, and its outer surface is made of calcium carbonate. It usually happens in sources of sweet water. They create carbonic acid by absorbing carbon dioxide. It changes the pH of sweet water sources thus water becomes acidic. It develops corrosive environment for Unio. Carbonic acid interacts with Unio to form corrosion cells on the interface of Unio. This acid oxidizes calcium carbonate into calcium ions …
Published in Journal of Water Pollution & Purification Research · Vol. 12, Issue 1, 2025 · pp. 22–31 Read article
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Wettability and Physiothermal Analysis of Silver-Reinforced Eggshell-Derived Hydroxyapatite Based Biocomposite
Abstract: Hydroxyapatite (HAp), a biocompatible ceramic material, has garnered significant interest in medical applications due to its natural bone type replica. The current study investigates the physical, wettability, and thermal properties of a novel HAp derived from eggshell waste and reinforced with silver nanoparticles at 0.0, 0.1, 0.2 and 0.5 weight % concentration using chemical precipitation method and termed as HAP0.0Ag, HAP0.1Ag, HAP0.2Ag and HAP0.5Ag respectively. As observed, the Fourier transform …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 300–314 Read article