Influence of Nitrogen Exchange in the Core-Shell Structure of Naphthalenediimide Molecules on the Advancement of Quantum Electronic Properties

Synthetic Metals, Journal Year: 2024, Volume and Issue: 309, P. 117748 - 117748

Published: Sept. 12, 2024

Language: Английский

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Theoretical investigation on the therapeutic applications of C2B and C2O as targeted drug delivery systems for hydroxyurea and 6-thioguanine in cancer treatment

Nano-Structures & Nano-Objects, Journal Year: 2024, Volume and Issue: 38, P. 101135 - 101135

Published: March 27, 2024

Language: Английский

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A Monte Carlo investigation of spin substitution effects on the magnetic properties of a C ₆₀ fullerene nanostructure

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: Jan. 7, 2025

Understanding the magnetic properties of C60 Fullerene nanostructures is crucial for their effective use in various applications. Doping, substitution atoms initial structure with alternate atoms, a key focus current investigation, as it can significantly affect these properties. Since comprised spins type σ-1/2, proportions S-1 were introduced through doping. To unravel impact this process, study began creation ground-state phase diagrams. As doping levels increased, certain phases disappeared within diagrams, emphasising need to explore how such changes behaviours. Using Monte Carlo computation, examined C60, accounting influence both external and crystal fields on fullerene magnetisation. The diagrams cross-validated simulations, ensuring development robust understanding system's responses doping, particularly at lower temperatures. This research aimed uncover intricate interplay between number doped characteristics nanostructures, providing valuable insights into behaviours structures support potential applications nanotechnology, spintronics.

Language: Английский

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Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: A DFT/TDDFT study

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: 153, P. 112013 - 112013

Published: Jan. 21, 2025

Language: Английский

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COVID-19 Detection via Isobutyric Acid Biomarker: A DFT Computational Study on Beryllium-Doped C60 Fullerene

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 137, P. 108987 - 108987

Published: Feb. 19, 2025

Language: Английский

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Improving the Optical and Quantum-Electronic Properties of Pyromellitic Diimide by Thionation: A DFT Study with Promising Applications in Molecular Wires

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 20, 2025

Language: Английский

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Rapid and efficient detection of acetone using C20-based nanostructures: A novel non-invasive strategy for diabetes assay through DFT/TD-DFT calculations

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112137 - 112137

Published: Feb. 1, 2025

Language: Английский

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Investigation of single, double and triple boron modified fullerene-C60 for the controlled drug delivery, kinetic stability and sensitivity assessments of tegafur: DFT insights

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127346 - 127346

Published: March 1, 2025

Language: Английский

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Synthesis, Characterization, DFT, and in-Silico Analysis of Isoxazole-thiazolidinone Hybrids: Reactivity and Anticancer Potential Assessed through Pharmacological Network, Molecular Dynamics, Molecular Docking, and ADMET Analysis

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142088 - 142088

Published: March 1, 2025

Language: Английский

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DFT and QTAIM Insights into Al- and Zn-Doped C20 Fullerenes for H2S Sensing: Asthma Biomarker and Environmental Pollutant

Chinese Journal of Physics, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

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