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Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n= 1–4)
Despite the fact that n-corannulene oligomers (n= 1–4) have a variety of electronic and
optical properties, including the ability to be tuned and the potential to be used as light …
optical properties, including the ability to be tuned and the potential to be used as light …
Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties
This study explores how nitrogen substitution and gold electrodes collectively influence the
electronic characteristics of naphthalenediimide (NDI) molecules (M= 1, 2, and 3) through …
electronic characteristics of naphthalenediimide (NDI) molecules (M= 1, 2, and 3) through …
Design, transport/molecular scale electronics, electric properties, and a conventional quantum study of a new potential molecular switch for nanoelectronic devices
In this study, we examined the influence of an external electric field applied in two directions:
horizontal (X-axis) and vertical (Y-axis) on the electronic and vibrational properties of a field …
horizontal (X-axis) and vertical (Y-axis) on the electronic and vibrational properties of a field …
Exploring nano-optical molecular switch systems for potential electronic devices: understanding electric and electronic properties through DFT-QTAIM assembly
The design and synthesis of molecular nanoswitches using organic molecules represent a
crucial research field within molecular electronics. To understand the switching …
crucial research field within molecular electronics. To understand the switching …
Unlocking guanine's potential: Unveiling electronic transitions and nanoelectronic applications through electric field modulation
Guanines, key players in DNA and RNA, exist as dynamic keto and enol forms, influencing
reactivity and potential applications. This study explores the impact of external electric fields …
reactivity and potential applications. This study explores the impact of external electric fields …
Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD …
H Hadi, HR Shamlouei - Advanced Theory and Simulations, 2024 - Wiley Online Library
The study investigates the impact of thionation on N, N'‐di (dodecyl)‐4, 5, 8, 9‐naphthalene
diimide (NDI) through computational methods such as density functional theory (DFT/TD …
diimide (NDI) through computational methods such as density functional theory (DFT/TD …
An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg2+ Ion Detection
H Hadi, R Safari, A Landarani‐Isfahani… - …, 2023 - Wiley Online Library
This work synthesized a novel colorimetric ligand based on the compound quinazolinone
(Sensor) and investigated it. The sensing activity of the sensor toward different cation was …
(Sensor) and investigated it. The sensing activity of the sensor toward different cation was …
DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy
This study investigates C20-based nanostructures as potential electrochemical sensors for
detecting the narcotic drug MDMA (ecstasy) through Density Functional Theory (DFT) …
detecting the narcotic drug MDMA (ecstasy) through Density Functional Theory (DFT) …
Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: A DFT/TDDFT study
KY Thajudeen, MM Ahmed, SA Alshehri… - Diamond and Related …, 2025 - Elsevier
The global COVID-19 pandemic has underscored the critical need for rapid, non-invasive,
and reliable diagnostic methods. In this study, we propose a novel approach using C60 …
and reliable diagnostic methods. In this study, we propose a novel approach using C60 …
Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study
Identifying and removing pharmaceutical pollutants from wastewater is a pressing
environmental challenge. This study explores the adsorption potential of pristine fullerene …
environmental challenge. This study explores the adsorption potential of pristine fullerene …