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

Synthetic Metals, Год журнала: 2024, Номер 309, С. 117748 - 117748

Опубликована: Сен. 12, 2024

Язык: Английский

---

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, Год журнала: 2024, Номер 185, С. 108994 - 108994

Опубликована: Окт. 12, 2024

Язык: Английский

---

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

Journal of Molecular Liquids, Год журнала: 2024, Номер 409, С. 125509 - 125509

Опубликована: Июль 14, 2024

Язык: Английский

---

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

Materials Today Communications, Год журнала: 2023, Номер 38, С. 107679 - 107679

Опубликована: Дек. 5, 2023

Язык: Английский

---

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

ACS Omega, Год журнала: 2024, Номер 9(36), С. 37702 - 37715

Опубликована: Авг. 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.

Язык: Английский

---

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, Год журнала: 2025, Номер 153, С. 112013 - 112013

Опубликована: Янв. 21, 2025

Язык: Английский

---

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, Год журнала: 2025, Номер 136, С. 108978 - 108978

Опубликована: Фев. 14, 2025

Язык: Английский

---

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

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 108987 - 108987

Опубликована: Фев. 19, 2025

Язык: Английский

---

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, Год журнала: 2025, Номер unknown, С. 112137 - 112137

Опубликована: Фев. 1, 2025

Язык: Английский

---

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

Chinese Journal of Physics, Год журнала: 2025, Номер unknown

Опубликована: Март 1, 2025

Язык: Английский

---