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9 articles for “density functional theory”
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Article on Density Functional Theory Simulation: A Review
Abstract: Density Functional Theory (DFT) is a powerful computational approach in quantum mechanics, widely utilized for studying the electronic structure of atoms, molecules, and solids. It treats electron density as the central quantity, bypassing the complexities of solving the Schrödinger equation for individual electrons. The Hohenberg-Kohn theorem establishes that a system's ground-state energy uniquely depends on its electron density, facilitating a focus on this fundamental property. In DFT, the total energy …
Published in International Journal of Energetic Materials · Vol. 9, Issue 2, 2023 · pp. 1–4 Read article
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The Phenomenon of Photoelectron trap by Thylakoids, Hemi, and semiconductornanoparticles for Photodynamic therapy
Abstract: This research presents an overview of the comparison of photoelectron trap by both organic and analytic nanoparticles. The phenomenon of photon absorption by organic matter typically chlorophyll pigment (Thylakoids), Heme, and semiconductor nanoparticles such ZnO, TiO2, -Fe2O3 is the focus of current research. The study presents a way of optimizing photoelectron absorption for the applications in Photodynamic therapy. This phenomenon is studied by determining extinction, absorption and scattering probabilities by …
Published in International Journal of Applied Nanotechnology · Vol. 9, Issue 2, 2023 · pp. 1–11 Read article
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Intelligent Approaches to Functional Material Development
Abstract: By empowering systems to carry out tasks like decision-making and problem-solving that call for human-like intellect, artificial intelligence (AI) is revolutionizing technology. A key enabler of this progress is functional materials, designed through materials engineering to meet the needs of high-performance technologies like semiconductors, sensors, and memory storage. These materials are vital in ensuring AI systems operate efficiently by providing the computational power, energy efficiency, and sensory capabilities required. The …
Published in International Journal of Energetic Materials · Vol. 11, Issue 1, 2025 · pp. 11–15 Read article
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Photoelectron Trap by Green Chloroplast, Hemi, and Semiconductor Nanoparticles, for the Application of Molecular Electronics and Nanomedicine
Abstract: This reseach presents an overview of the photoelectron trap by both organic and analytic nanoparticles. The phenomenon of photon absorption by chloroplast, i.e thylakoids, chlorophyll pigment, Hemi, and semiconductor nanoparticles such ZnO, , and amorphous semiconductor, are studied by determining extinction, absorption, and scattering probabilities by using the probability and density functional theory. We then explain the photoelectron probability density and intensity of photoelectron absorbed by a spherical chloroplast like …
Published in International journal of Nanobiotechnology · Vol. 8, Issue 1, 2022 · pp. 1–12 Read article
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Mechanistic Insights into Solvent-Controlled Stepwise and Concerted Cycloadditions of the Propadienyl Cation with Oxoamides: A DFT Study
Abstract: AbstractOxazoles constitute an important class of heterocycles with widespread applications in medicinal chemistry and materials science, yet the mechanistic features governing their formation via cationic cycloaddition reactions remain incompletely understood. In this work, we present a comprehensive density functional theory (DFT) investigation into the reaction between the propadienyl cation and oxoamides as a model system for oxazole ring formation. Using the CAM-B3LYP/6–31+G(d,p) level of theory, we systematically compare gas-phase reactivity …
Published in International journal of Thermodynamics and Chemical Kinetics · Vol. 12, Issue 1, 2026 · pp. 8–17 Read article
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Design and Optimization of Heterogeneous Catalysts for Green Chemistry Processes
Abstract: The design and optimization of heterogeneous catalysts are critical for advancing green chemistry processes, aiming to minimize environmental impact while maximizing efficiency. This study explores innovative strategies for the development of heterogeneous catalysts that facilitate environmentally benign reactions. By integrating principles of catalyst design, surface science, and reaction engineering, we aim to enhance catalytic performance, selectivity, and stability. Catalyst composition and structure, investigating novel materials, including metal-organic frameworks (MOFs), zeolites, …
Published in International Journal of Chemical Synthesis and Chemical Reactions · Vol. 10, Issue 1, 2025 · pp. 42–48 Read article
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Theoretical Investigation of the Interactions between Cytochrome C and Some Heavy Metal Ions: A Biophysical Analysis
Abstract: Cytochrome c is located in mitochondria and has an important role in ATP synthesis. In addition to this, this molecule plays an important role in the conversion to water molecule of molecular oxygen. Using chemical equalization principles about chemical hardness and electronegativity concepts, the power of the interactions between chemical compounds, metals and ligands. In the present study, we theoretically analyzed electron transfer mechanisms and the power of the interactions …
Published in International Journal of Industrial Biotechnology and Biomaterials · Vol. 5, Issue 2, 2019 · pp. 27–31 Read article
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Review of Silicon Reactivity of Self-assembled monolayer and its Properties
Abstract: In most cases, the assumption of perfect high viscosity between silicon and silver underlies the modelization of silicene on Ag(111). According to recent reports, growth does not take place on top of the Ag(111) terraces, but rather within the first layer of them. In this article, we present the results of a study that combines scanning tunnelling microscopy and density functional theory to simulate the nucleation process and reveal the …
Published in International journal of Thermodynamics and Chemical Kinetics · Vol. 8, Issue 1, 2022 · pp. 29–33 Read article
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Exploring Thermodynamic Heterocyclic Compounds: A Comprehensive Analysis
Abstract: Heterocyclic compounds constitute a significant class of organic molecules with diverse applications in various fields including pharmaceuticals, materials science, and agrochemicals. Understanding their thermodynamic properties is crucial for elucidating their behavior in different environments and optimizing their applications. This comprehensive analysis delves into the thermodynamic aspects of heterocyclic compounds, encompassing their synthesis, structural characteristics, and energetics. The review begins by outlining the fundamental principles governing the thermodynamics of heterocyclic compounds, …
Published in International journal of Thermodynamics and Chemical Kinetics · Vol. 9, Issue 1, 2023 · pp. 40–46 Read article