Article
Biochemistry & Molecular Biology
Shirin Sabokdast, Ashkan Horri, Yavar T. Azar, Maryam Momeni, Mohammad Bagher Tavakoli
Summary: This computational study investigates the electronic properties of DNA nucleobases on chi(3) borophene, finding that borophene has strong potential in adsorption of DNA molecules and can change electrical conductivity.
BIOELECTROCHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Chao-Bo Wang, Qiang Lu, Lian-Lian Zhang, Tong-Tong Xu, Wei-Jiang Gong
Summary: In this study, the adsorption properties of borophene in gas sensing were investigated using density functional theory. It was found that gas adsorption can lead to structural instability of borophene, but the heterostructure of borophene and graphene can inhibit deformation and optimize the adsorption capacity.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Chuang Hou, Guoan Tai, Yi Liu, Runsheng Liu, Xinchao Liang, Zitong Wu, Zenghui Wu
Summary: In this study, a high-performance pressure sensor based on two-dimensional semiconducting borophene was reported. The sensor exhibits high sensitivity, broad pressure ranges, low detection limit, low power consumption, and high reproducibility. It can be used for health monitoring, voice recognition, human motion detection, and human-machine interface in smart robots.
Article
Physics, Applied
Sorour Faramarzi, Tayebeh Movlarooy
Summary: In this study, the electronic and structural properties of the newly synthesized beta 12-borophene/graphene (beta 12-B/Gr) heterostructure were investigated using density functional theory. The research reveals the stability of the beta 12-B/Gr heterostructure, which solves the instability issue of the borophene monolayer. The heterostructure exhibits good conductivity and can be a potential candidate for applications in ion batteries, lithium, and hydrogen storage.
MODERN PHYSICS LETTERS B
(2023)
Article
Materials Science, Multidisciplinary
Fangyuan Li, Fay Fathdal, Gufran Abd, Jameel Mohammed Ameen Sulaiman, Safaa Mustafa Hameed, Sarah Salah Jalal, Usama S. Altimari, Israa Alhan, Ibrahim H. Alkersan, Ali H. Alsalamy, Elham Tazikeh-Lemeski, Andrew Ng Kay Lup
Summary: This study investigates the adsorption characteristics and electronic structure of thiocyanate anion (SCN-) on the Si12C12 surface using density functional theory calculations. The results show that the covalent interaction of SCN- through the nitrogen head is stronger than that through the sulfur head. The adsorption on the silicon-carbon atom is weaker compared to the adsorption on the Si-Si atom.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Vali Arefi, Ashkan Horri, Mohammad Bagher Tavakoli
Summary: This paper investigates the effect of decorating borophene with sodium atom on the adsorption of CO and CO2 molecule, as well as the potential of borophene as a sensor. The results show that borophene has higher adsorption energies for these gases and the current increases linearly after decorating borophene with sodium.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Masoud Arabieh, Yavar T. Azar, Hamid Sepehrian, Javad Fasihi
Summary: Density functional theory was used to investigate the adsorption ability of B-36 for different gases. It was found that chemical covalent bonds were formed between B-36 and SOx gases. However, B-36 is not recommended for detecting these gases. The introduction of vacancy defects and external electric field can enhance the adsorption of gas molecules on B-36.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Chuang Hou, Guoan Tai, Yi Liu, Xiang Liu
Summary: Borophene, a unique 2D material, shows excellent gas sensing properties, especially for nitrogen dioxide (NO2), with high sensitivity, fast response time, unique selectivity, flexibility, and stability. This study reveals the promising application potential of borophene in high-performance sensing and detection.
Article
Chemistry, Physical
A. Kochaev, R. Meftakhutdinov, R. Sibatov, K. Katin, M. Maslov, V Efimov
Summary: A borophene-graphene vertical heterostructure has been successfully grown on argent substrate, showing potential applications through hydrogen and fluorine doping. The strength of interlayer interaction in these materials is determined by the type of doping, with band structure tunable by passivating but only a few of the considered heterostructures are dynamically stable. The potential applications in acousto- and optoelectronics are briefly discussed for stable materials with high piezoelectric constants and absorption coefficients.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Ahmed M. Shawky, Mahmoud E. S. Soliman, Nayra A. M. Moussa
Summary: This study comparatively investigated the adsorption of toxic carbon dichalcogenides on beta(12) borophene and pristine graphene sheets. The results showed that the adsorption process in the parallel configuration was more desirable, and CSe2 molecules had the best adsorption effect on beta(12) borophene. Charge transfer analysis revealed the electron-donating character of CO2 and the dual behavior of CS2 and CSe2 molecules in different configurations. Band structure and density of states analysis found that the adsorption process affected the electronic structures of the pure beta(12) borophene and graphene sheets.
Article
Materials Science, Multidisciplinary
Sama Selseleh Zakeri, Morteza Rouhani, Zohreh Mirjafary
Summary: In this study, the application of BN, BP, AlN, and AlP edge-doped graphene nanoflakes as sensors for H2 molecule sensing was investigated using the DFT approach. The results showed that AlP-doped graphene exhibited excellent performance as a sensor for H2 molecules at room temperature.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Hao Cui, Pengfei Jia, Xiaoyan Peng, Xiaofang Hu
Summary: The Pt-doped C3N monolayer shows desirable sensing behavior for NOx detection, with better performance in NO2 adsorption. The metal property and increased electrical conductivity after gas adsorption make it a promising nanomaterial for environmental monitoring of toxic gases like NOx.
IEEE SENSORS JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Wenlang Li, Quanguo Jiang, Didi Li, Zhimin Ao, Taicheng An
Summary: The study investigated the adsorption of VOCs molecules on borophenes using DFT calculations, finding that borophenes can chemically adsorb ethylene and formaldehyde, while physically adsorbing other VOCs. Chemical adsorption changes the conductivity of borophenes, making them suitable for selective adsorption of ethylene and formaldehyde.
CHINESE CHEMICAL LETTERS
(2021)
Article
Physics, Multidisciplinary
Mohammad Mahdi Monadi, Morteza Rouhani, Javad Mokhtari Aliabad
Summary: DFT calculations were performed to study He adsorption on Mo-doped and Nb-doped graphene nanoflake surfaces. The HOMO-LUMO gap of both doped graphene structures decreased upon He adsorption, resulting in increased electrical conductivity. However, the E-g value change in Mo-doped graphene was higher than that in Nb-doped graphene. Hence, Mo-doped graphene is more sensitive to He and can be used as a gas sensor material.
Article
Biochemical Research Methods
Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Mehrdad Niakousari
Summary: Metal nanoclusters are considered new chemical sensors due to their unique electronic structures and physicochemical properties. Interactions between N-2 molecules and magnesium nanoclusters, as well as the adsorption process, have been studied, revealing potential chemisorption and spontaneous desorption processes. Mg16Ca was found to have the ability to detect and absorb N-2 molecules.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Physical
Ibtissem Meriem Assaba, Seyfeddine Rahali, Youghourta Belhocine, Hamza Allal
Summary: Inclusion complexes of chloroquine drug with alpha-cyclodextrin and beta-cyclodextrin have been studied using the B97-3c composite method, revealing a thermodynamically favorable process with stronger intermolecular hydrogen bonding stabilizing the inclusion of chloroquine with beta-CD.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Bouasla Souad, Sobhi Chafia, Allal Hamza, Mecibah Wahiba, Bougdah Issam
Summary: The three synthesized benzotriazole derivatives show good inhibition potential for brass in a 3% NaCl solution, acting as mixed-type inhibitors. The inhibition efficiency increases with the concentration of inhibitors, reaching high levels for all three compounds. Additionally, the calculated DFT descriptors are consistent with the experimental inhibition efficiencies.
Article
Biochemistry & Molecular Biology
Habiba Rechek, Ammar Haouat, Kaouther Hamaidia, Hamza Allal, Tarek Boudiar, Diana C. G. A. Pinto, Susana M. Cardoso, Chawki Bensouici, Noureddine Soltani, Artur M. S. Silva
Summary: The study analyzed the phenolic profile, chemical composition, and antioxidant activity of the North African endemic plant Warionia saharae. Results showed that the extract has a high capacity to capture radicals, strong alpha-glucosidase inhibition, and anti-inflammatory activity.
Article
Chemistry, Multidisciplinary
Seyfeddine Rahali, Youghourta Belhocine, Hamza Allal, Abdelaziz Bouhadiba, Ibtissem Meriem Assaba, Mahamadou Seydou
Summary: Density functional theory calculations with dispersion were applied to study the formation of complexes between cyclodextrin and boron-based aromatic compounds. The calculated complexation energies correlated well with experimental results, and non-covalent interactions played a central role in stabilizing the complexes, with different systems exhibiting distinct stabilizing mechanisms.
STRUCTURAL CHEMISTRY
(2022)
Article
Engineering, Chemical
Billel Sakki, Mohamed Elhadi Said, Bilel Mezhoud, Hamza Allal, Youssef Larbah, Abdelmadjid Kherrouba, Aissa Chibani, Abdelmalek Bouraiou
Summary: The study focused on the corrosion protection efficiency of three pyridinium salts on steel in acidic solution, showing that inhibitor B concentration significantly affects inhibition efficiency, while inhibitors A and C have less notable influence.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Abdelkarim Litim, Youghourta Belhocine, Tahar Benlecheb, Monira Galal Ghoniem, Zoubir Kabouche, Fatima Adam Mohamed Ali, Babiker Yagoub Abdulkhair, Mahamadou Seydou, Seyfeddine Rahali
Summary: In this study, the host-guest interactions of cucurbit[7]uril with amphetamine and methamphetamine compounds were computationally investigated. Energetic results showed different stabilities of the complexes in different solvents, while structural analysis revealed the recognition mechanism of the complexes.
Article
Chemistry, Physical
Nabil Bougdah, Salim Bousba, Youghourta Belhocine, Nabil Messikh
Summary: The study used MLP and RF models to predict the adsorption capacity of bentonite for chlorobenzene, with the MLP model showing slightly higher accuracy compared to the RF model. The initial concentration of chlorobenzene was found to be the most influential parameter in the adsorption process.
REACTION KINETICS MECHANISMS AND CATALYSIS
(2022)
Article
Electrochemistry
Salah Eddine Lemallem, Abdelali Fiala, Hayet Brahim Ladouani, Hamza Allal
Summary: Two corrosion inhibitors were synthesized and tested in 1M HCl, showing that the inhibition efficiency increases with concentration and the adsorption mechanism involves physisorption, forming a protective film on the stainless steel surface.
JOURNAL OF ELECTROCHEMICAL SCIENCE AND TECHNOLOGY
(2022)
Correction
Chemistry, Physical
Chaabane Chiter, Abdelaziz Bouchama, Toma Nardjes Mouas, Hamza Allal, Messaoud Yahiaoui, Ismail Warad, Abdelkader Zarrouk, Amel Djedouani
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Mohamad Sabri Mohamad Sidik, Muhamad Husaini Abu Bakar, Hamza Allal
Summary: This study investigated the corrosion inhibitive actions of organic molecules extracted from rice husk bio-oil on the aluminium surface using first principle calculation. The results revealed the bonding mechanism and different bonding characters between the molecules and the aluminium surface. The 3-methyl-1,2-cyclopentanedione was identified as the most effective corrosion inhibitor due to its strong interaction with the aluminium surface.
Article
Chemistry, Multidisciplinary
Adel Krid, Lotfi Belkhiri, Hamza Allal, Aleksey Kuznetsov, Abdou Boucekkine
Summary: This study computationally investigated the host-guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with different aliphatic modified hydrocarbon guests. The results showed that the binding ability of EtP5A with the alkyne guest was slightly better than with the octane and alkene guests. The study also revealed that the binding interactions between EtP5A and the hydrocarbons are mainly governed by electrostatic interactions and dispersive noncovalent interactions.
STRUCTURAL CHEMISTRY
(2023)
Article
Crystallography
Meriem Hamlaoui, Ikram Hamlaoui, Maamar Damous, Youghourta Belhocine, Najoua Sbei, Fatima Adam Mohamed Ali, Mashael A. Alghamdi, Sarra Talab, Seyfeddine Rahali, Hocine Merazig
Summary: This study reports the synthesis and characterization of two new copper complexes, predicts their binding mode with HIV-1 protease through molecular docking, and reveals their stability and interactions through X-ray structural analysis and Hirshfeld surface analysis.
Article
Chemistry, Analytical
Walid Boultif, Charif Dehchar, Youghourta Belhocine, Emna Zouaoui, Seyfeddine Rahali, Salah Eddine Zouari, Najoua Sbei, Mahamadou Seydou
Summary: The study presents the preparation and application of functionalized chitosan-entrapped carbon paste electrodes for lead ions detection in industrial wastewater. The obtained electrodes showed good performance in detecting lead (II) with optimized experimental conditions. The research also highlighted the potential of chitosan and its derivatives for removing heavy metals from industrial effluent in an economical and eco-friendly manner.
Article
Chemistry, Multidisciplinary
Riadh Hanachi, Ridha Ben Said, Hamza Allal, Seyfeddine Rahali, Mohammed A. M. Alkhalifah, Faisal Alresheedi, Bahoueddine Tangour, Majdi Hochlaf
Summary: This study investigated the structural and theoretical analysis of a series of 5-thiophen-2-yl pyrazole derivatives as CB1 receptor antagonists, revealing similar molecular subunit structure and potential as efficient inhibitors. Computational and molecular docking studies indicated high affinity between the most active compound and the inactive state of the CB1 receptor, suggesting it as a novel efficient CB1 inhibitor.
NEW JOURNAL OF CHEMISTRY
(2021)
