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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A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 108994 - 108994

Published: Oct. 12, 2024

Language: Английский

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Unlocking guanine’s potential: Unveiling electronic transitions and nanoelectronic applications through electric field modulation

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 409, P. 125509 - 125509

Published: July 14, 2024

Language: Английский

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Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application: A computational approach

Materials Today Communications, Journal Year: 2023, Volume and Issue: 38, P. 107679 - 107679

Published: Dec. 5, 2023

Language: Английский

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Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly

ACS Omega, Journal Year: 2024, Volume and Issue: 9(36), P. 37702 - 37715

Published: Aug. 28, 2024

The design and synthesis of molecular nanoswitches using organic molecules represent a crucial research field within electronics. To understand the switching mechanisms, it is essential to investigate various factors, such as charge/energy transfer, electron nonlinear optical properties (NLO), current-voltage (I-V) curves, Joule-like (LJL) Peltier-like (LPL) intramolecular phenomenological coefficients, well energy levels highest occupied orbital (HOMO) lowest unoccupied (LUMO) boundary orbitals. In this Article, novel approach designing nanoswitch understanding its ON/OFF mechanism presented, utilizing quantum theory atoms in (QTAIM), density functional (DFT), Landauer (LT). These analyses contribute significantly deep effects electronic systems.

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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Molecular Modelling of 6-Oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic Acid and its Adsorption with the Silver Complex: Structural, Optical, Charge Transference, Dynamics and Docking to Nipah Virus

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 136, P. 108978 - 108978

Published: Feb. 14, 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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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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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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