Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n= 1–4)

H Hadi, H Louis, TE Gber, FO Ogungbemiro - Heliyon, 2023 - cell.com
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 …

Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties

H Hadi, AMA Mahmoud, I Cherif, R Safari, B Gassoumi… - Synthetic Metals, 2024 - Elsevier
This study explores how nitrogen substitution and gold electrodes collectively influence the
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

H Hadi, B Gassoumi, S Nasr, R Safari, AA Basha… - ACS …, 2023 - ACS Publications
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 …

Exploring nano-optical molecular switch systems for potential electronic devices: understanding electric and electronic properties through DFT-QTAIM assembly

H Hadi, N Aouled Dlala, I Cherif, B Gassoumi… - ACS …, 2024 - ACS Publications
The design and synthesis of molecular nanoswitches using organic molecules represent a
crucial research field within molecular electronics. To understand the switching …

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

H Hadi, R Safari, H Zandi - Journal of Molecular Liquids, 2024 - Elsevier
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 …

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 …

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 …

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

A Alhowyan, WA Mahdi, A Obaidullah - Diamond and Related Materials, 2025 - Elsevier
This study investigates C20-based nanostructures as potential electrochemical sensors for
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 …

Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study

AJ Obaidullah, A Alhowyan, WA Mahdi - Diamond and Related Materials, 2025 - Elsevier
Identifying and removing pharmaceutical pollutants from wastewater is a pressing
environmental challenge. This study explores the adsorption potential of pristine fullerene …