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Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: Theoretical study on the adsorption and detection of HMS-CH3O4S gas on transition metal doped fullerene surfaces was conducted using DFT. It was found that C23Cr and C23Ti surfaces exhibited better sensing properties, and the adsorption phenomenon was best described as chemisorption. Weak interactions were mainly attributed to van der Waal's interaction in HMS-C23Cr and strong hydrogen bond interaction in HMS-C23Ti.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: In this study, the Kohn-Sham K density functional theory (DFT) approach was used to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards chloronaphthalene. The results showed that C23Ti and C23Cr nanoclusters exhibited stronger adsorption and larger charge transfers compared to other nanoclusters. The higher dipole moments of C23Ti and C23Cr nanoclusters indicated stronger interactions upon the adsorption of chloronaphthalene. Overall, C23Ti and C23Cr nanoclusters showed relatively better sensing efficacy for the detection of chloronaphthalene.
Article
Multidisciplinary Sciences
Henry O. Edet et al.
Summary: Toxicity in drug can be reduced and drug delivery efficiency can be enhanced through the use of nanotechnology. In this study, a heteroatom functionalized quantum dot (QD-NBC and QD-NBS) was proposed as a drug delivery system for isoniazid. The QD was computationally modeled to assess its stability and interaction with the drug. The results showed that the functionalized QDs had a stable structure and strong interaction with isoniazid, making them suitable for drug delivery.
Review
Materials Science, Multidisciplinary
Mohamad-Anas Hejazi et al.
Summary: This article provides an overview of the recent progress in the utilization of carbon nanomaterials and their composites in gas sensing devices. The sensing mechanism, design, preparation techniques, and the influence of modification with other nanomaterials on sensing performance are discussed. The existing challenges and potential improvements for future work are also presented.
EMERGENT MATERIALS
(2023)
Article
Electrochemistry
Hitler Louis et al.
Summary: The rising costs of versatile metals have brought concerns in the electrochemical world, leading to the rediscovery of sodium and sodium-ion batteries as potential candidates for large-scale energy storage. By investigating the electronic structure and electrochemical performance, it has been found that Na+@C23N shows promising characteristics as an anode material for sodium-ion batteries.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Faheem Abbas et al.
Summary: This study focuses on designing small molecules based on five bithienothiophene (BTTI) central cores to explore their optoelectronic properties as potential donor candidates for organic solar cells (OSCs) and HTMs. The newly fabricated molecules show excellent operational efficiency, higher Voc, and relatively high power conversion efficiency (PCE) compared to the reference molecule. The modification scheme proves to be a promising approach in designing proficient photovoltaic materials.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Ernest E. Ekereke et al.
Summary: In this study, the effects of Be, Ca, and Mg alkali-earth metals doping on the electronic properties, structural ability, and quantum capacitance of -Al12N12 and -Al12N12 were investigated using density functional theory (DFT) computation. The results showed that -Al12N12@Be and -Al12N12@Ca had larger energy gaps and higher second-order stabilization energy. The maximum quantum capacitance was observed in -Al12N12@Be and -Al12N12@Ca.
MONATSHEFTE FUR CHEMIE
(2023)
Article
Engineering, Electrical & Electronic
Ahmed M. Bayoumy et al.
Summary: Molecular modelling was used to study the interaction between chitosan and carboxymethyl cellulose with modified graphene structure. The results showed stable interactions, with no effect of the interaction site on energy values. The interaction site had a significant role in determining the total dipole moment and reactivity of the structures. Experimental results confirmed that the G-CMC biocomposite had higher electrical conductivity, making it a potential candidate for bio-electronic applications.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Multidisciplinary Sciences
Mohamed Morsy et al.
Scientific Reports
(2023)
Article
Chemistry, Multidisciplinary
Diana O. O. Odey et al.
Summary: This study investigated the interaction between gallic acid and its derivatives (methylgallic acid and ethylgallic acid) with cytosine, the most reactive part of DNA. The results showed that methylgallate had the highest interaction energy and strongest H-bond interaction with cytosine, making it suitable for drug design. Ethylgallic acid showed weak interaction with cytosine, and both derivatives have great potential for drug design. These findings are important for the development of phytomedicines with antioxidant properties.
Article
Chemistry, Multidisciplinary
Lucy E. Afahanam et al.
Article
Environmental Sciences
Maikesh Mathur et al.
Summary: A nano-enabled low-trace monitoring system has been developed for detecting acetone, which has the potential to revolutionize non-invasive diagnosis of human diabetes and environmental monitoring. The system utilizes CuMoO4 nanorods as a sensing platform and demonstrates excellent acetone detection performance, with rapid response time and long-term stability. This work offers a promising alternative to invasive biomedical diagnostics and opens new possibilities for nanoenabled acetone monitoring technologies.
ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Physical
Mbang I. Ofem et al.
Summary: This investigation examined the physicochemical properties of ionic liquids (ILs) using experimental and theoretical methods. The results showed that the choice of cation and anion significantly affects the stability of ILs. Analysis of molecular orbitals and bonding revealed reactivity and stability trends among different IL combinations. The vibrational spectra and UV-vis results demonstrated the sensitivity of characteristic peaks to specific cation-anion combinations. These findings provide guidance for exploring the applications of ILs in areas such as energy storage and catalysis.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Inyang Oyo-Ita et al.
Summary: The development of gas sensors is interesting due to their remarkable ability to detect pollutants. In this study, SiC (Nanotube) models doped with Rh, Ir, and Co were investigated for their adsorption of acrolein. Doping significantly affected the electronic properties of the nanotubes and enhanced the sensitivity and adsorption properties of the doped systems, confirming their suitability for acrolein adsorption. The non-covalent nature of the interaction between the adsorbate and adsorbent was found to dominate the adsorption behavior in all systems, indicating excellent adsorptive behavior.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Physical
John A. Agwupuye et al.
Summary: Novel antimicrobial drugs are required to combat the resistance of microbes and bacteria to modern drugs by targeting essential elements of bacterial metabolism. This study evaluates the biological activity and structural properties of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate (CMDP 2) through density functional theory (DFT) calculations, suggesting its potential in antibacterial therapy. The compound shows a strong interaction with the omega B97XD functional and has a satisfactory antibacterial property compared to 2-chloroquino-line-3-carbaldehyde (CMPD 1). CMDP 2 could be a good starting material for the development of effective antibacterial drugs.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Physical
Michael A. Akpe et al.
Summary: Chlorpyrifos, an organophosphate insecticide, acaricide and miticide, is mainly used for controlling foliage and soil-borne insect pests. Excessive release into the environment can cause acute health effects including eye irritation, skin rashes, blisters, blindness, dizziness and even death. Researchers have recently been interested in finding a nanostructure that can detect and sense the presence of Chlorpyrifos Insecticide (CPI) in the environment.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Bassey E. Inah et al.
Summary: Burning hydrocarbons as fuel, a major contributor to global warming, can introduce hydrocarbons into the environment through their use as fuels and chemicals or through accidents. This study used density functional theory (DFT) to investigate the adsorption behavior of C2H4, CH4, and H2 on nitrogen and sulfur-doped graphene quantum dot surfaces. Theoretical calculations showed stable and favorable gas adsorption on the doped surfaces. The calculated adsorption energies, as well as parameters from quantum theory of atoms in molecules (QTAIM) and natural bond orbitals (NBO), confirmed the stability and intermolecular interactions of the surfaces. GQD_N and GQD_S were found to be good adsorbents for C2H4, CH4, and H2 gases, respectively.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Multidisciplinary
Terngu T. Uzah et al.
Summary: Electrochemical impedance spectroscopy (EIS), gravimetric measurement, scanning electron microscopy (SEM), and Fourier transfer infrared spectroscopy (FTIR) were used to investigate the corrosion inhibition efficacy of urea on mild steel (MS) in 0.5 M sulphuric acid solution, along with the synergistic effect of adding potassium iodide (KI). The results showed that increasing inhibitor concentrations and the addition of KI improved the mild steel inhibition efficiencies. The adsorption of urea and urea+KI on the metal surface followed the Langmuir isotherm and acted as a physisorption inhibitor. Scanning electron microscopy investigations confirmed the adsorption of the inhibitor and subsequent corrosion protection. Density functional theory (DFT) calculation and Monte Carlo simulation provided insights into the mechanism of the corrosion inhibition process at the atomic and molecular levels.
RESULTS IN CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Hitler Louis et al.
Summary: This study investigates the electronic structure, reactivity, and electrochemical performance of a pyrenetetrone-based carbonyl compound using density functional theory (DFT) calculations. The results show that the Li(3)A compound has the highest energy gap and electron density, indicating its superior stability and electrochemical performance in carbonyl-based lithium-ion batteries.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Analytical
B. M. Babar et al.
Summary: Vanadium Oxide (V2O5) nanostructures were prepared by a hydrothermal method and the effect of concentration variation on gas sensing performance was studied. The sample prepared with 0.3 M concentration showed the best response with good sensing features, making it a potential candidate for gas sensor fabrication.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Review
Engineering, Electrical & Electronic
Abdullah F. Al Naim et al.
Summary: Organic thermoelectric (TE) materials, especially PEDOT:PSS, have shown great potential in converting heat energy into electrical energy. The TE performance of PEDOT:PSS can be further improved by combining it with various composites, such as alloys, tellurium, nanocarbon structures, and ternary systems. In addition, inorganic fillers, including tellurium and other materials, have also been found to enhance the TE functions of PEDOT:PSS composites. This summary provides an overview of the recent advances in TE improvement and suggests future strategies for developing more effective organic thermoelectric materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Engineering, Chemical
Tongtong Zhao et al.
Summary: Molecular dynamics simulations were performed to investigate the absorption of gases (NH3, N-2, H-2) by different types of ionic liquids (protic IL [Bim][Tf2N] and conventional IL [Bmim][Tf2N]). The results revealed that the interaction between NH3 and the [Bim](+) cation was stronger than that between NH3 and [Bmim](+) cation, resulting in high selective absorption of NH3. The increased number density of cations near the IL-gas interface facilitated the rapid and effective permeation of NH3 molecules.
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: This study investigated the potential of aluminum nitride and aluminum phosphide nanomaterials as anode electrodes in lithium-ion and potassium ion batteries. Density functional theory calculations indicated that both materials showed promising performances.
Article
Chemistry, Physical
Aleksandr S. Kazachenko et al.
Summary: The structure and thermodynamic characteristics of sulfamic acid-urea deep eutectic solvents were investigated. An increase in the number of urea molecules in the solvent led to an increase in hydrogen bond and van der Waals interaction regions, as well as nucleophilic and electrophilic attack areas. The heat capacity, entropy, and thermal characteristics exhibited a linear growth with the increase in urea content.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Multidisciplinary Sciences
Hitler Louis et al.
Summary: This study investigated the catalytic activity of four engineered nanostructured materials for the hydrogen evolution reaction (HER) by using density functional theory calculations. The results showed that the Ag-decorated material exhibited the highest catalytic activity, and the engineered Ag-decorated and Ni-doped systems possessed good surface stability.
SCIENTIFIC REPORTS
(2022)
Review
Chemistry, Multidisciplinary
Lado Filipovic et al.
Summary: This article discusses the potential for integrating gas sensors in the microelectronics industry and the possibility of using two-dimensional materials to solve the issue of high-temperature operation. This is of great importance for achieving low-cost and highly sensitive gas sensors.
Article
Chemistry, Multidisciplinary
Mohsen Doust Mohammadi et al.
Summary: This study investigates the intermolecular interactions between polyoxometalate and nitrosourea using density functional theory. The results show that the system with NO2 has the highest adsorption energy and energy gap, as well as better surface interaction.
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: In this study, the adsorption performances of metal-doped fullerene surfaces on thiourea molecule were investigated using first-principles density functional theory computation. The results showed that the CH4N2S@C59Pt complex exhibited better sensing attributes than its counterparts. Comparative adsorption study and analysis of weak interactions were conducted to provide conclusive scientific evidence. DH density functionals showed better performance in estimating the adsorption energies.
Article
Chemistry, Physical
John A. Agwupuye et al.
Summary: This study focuses on the stability and intermolecular interaction of three diazenylphenyl compounds for potential antiviral drug development. The results showed that Compound C was the most stable and had the highest binding energy with the targeted proteins. The studied compounds exhibited higher binding affinity with the selected viral proteins compared to standard drugs Telbivudine and Sofosbuvir.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: This paper investigates the potential of nickel complexes of nicotinic acid hydrazide ligand as a gas-sensor and adsorbent material for H2S gas using density functional theory calculations. The results show excellent sensing performance and stability of the nickel complexes.
Article
Engineering, Environmental
Goodness J. Ogunwale et al.
Summary: This study investigated the potential applications of pristine, Au-, Ir-decorated C60 fullerenes in HU and NU drugs detection using Density Functional Theory (DFT) approach. The results showed that Au-and Ir-decorated fullerenes have stronger interactions with the HU and NU drugs compared to pristine C60, with Ir-metal decoration improving the reactivity and electronic sensitivity of C60 towards the drugs.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Materials Science, Ceramics
Perumal Karthikeyan et al.
Summary: The study demonstrated that 2D MXene materials can effectively remove phosphate and nitrate ions from water through various interactions mechanisms. Experimental results indicated that MXenes could be promising adsorbents for toxic ion removal from water/wastewater.
CERAMICS INTERNATIONAL
(2021)
Editorial Material
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Marc Meunier et al.
MOLECULAR SIMULATION
(2021)
Review
Chemistry, Multidisciplinary
Jie Zheng et al.
Summary: The halogen bond, as one of the most powerful non-covalent bonds, has gained increasing attention in functional nanomaterial design in recent years. With high directionality and controllable interaction strength, it provides a convenient platform for the design and synthesis of various nanomaterials. This review describes the latest studies on halogen bonding induced self-assembly and its applications.
NANOSCALE ADVANCES
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CHINESE CHEMICAL LETTERS
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IEEE SENSORS JOURNAL
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THEORETICAL CHEMISTRY ACCOUNTS
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SENSORS AND ACTUATORS A-PHYSICAL
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JOURNAL OF CHEMICAL PHYSICS
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ACS BIOMATERIALS SCIENCE & ENGINEERING
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PROGRESS IN MATERIALS SCIENCE
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Review
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Petronela Pascariu et al.
CERAMICS INTERNATIONAL
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Review
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MICROCHEMICAL JOURNAL
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CHEMICAL ENGINEERING JOURNAL
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OPTICAL AND QUANTUM ELECTRONICS
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SENSORS AND ACTUATORS B-CHEMICAL
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APPLIED SCIENCES-BASEL
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION
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Liangzhi Kou et al.
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Shashishekar P. Adiga et al.
WILEY INTERDISCIPLINARY REVIEWS-NANOMEDICINE AND NANOBIOTECHNOLOGY
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