Article
Engineering, Electrical & Electronic
Hong Xu, Xianxian Tu, Xiaohua Wang, Xin Liu, Guohong Fan
Summary: The study demonstrates that metal-doped C24N24 enhances the adsorption capability of gases on fullerene surfaces, with K- and Na-doped C24N24 showing the strongest adsorption capacity for NO2 gas, resulting in significant changes in band gap and charge transfer. As a result, they exhibit high selectivity in NO2 detection.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Spectroscopy
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Zakir Ullah, Rohitash Yadav, Nitin Gupta, David G. Churchill
Summary: In this study, the adsorption and interaction behavior of DAIC with nano complexes were theoretically investigated. It was found that DAIC influenced the chemical properties of nanoclusters, exhibiting bioactivity. Additionally, DAIC adsorption on nanocages led to changes in electronic properties, enhancing the chemical properties and causing variations in Raman spectra, indicating that nanocages could be a good choice for DAIC detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Mehdi D. Esrafili, Saeideh Abolghasemzadeh
Summary: The adsorption behavior of CO2 molecules on B-38 fullerene is analyzed using density functional theory calculations. It is observed that CO2 molecules chemisorb on the B-B bond surrounding the hexagon holes of B-38 and act as a Lewis acid. The study suggests that B-38 fullerene may be utilized for CO2 separation from gas mixtures based on its higher adsorption energy compared to other molecules.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Fateme Nattagh, Sharieh Hosseini, Mehdi D. Esrafili
Summary: Density functional theory calculations show that B and N atoms can stably insert into C-60, enhancing the adsorption of AS molecules. The adsorption energy analysis indicates that C59B and C58BN have strong adsorption capabilities for AS molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Mehdi D. Esrafili, Parisasadat Mousavian
Summary: Density functional theory calculations were used to investigate the adsorption behavior of Ca coated B-40 fullerene towards CO2 molecules. It was found that Ca atoms are unlikely to form clusters on B-40, and each Ca atom can adsorb four CO2 molecules with an average adsorption energy of -0.54 eV. Additionally, Ca coated B-40 exhibits high selectivity for CO2 from various gas mixtures.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Cemal Parlak, Mustafa Tepe, Ozge Baglayan, Ozgur Alver
Summary: This study examined the adsorption properties of BPL between silicon/aluminum doped fullerenes using density functional theory (DFT). The results showed that aluminum doped fullerenes have stronger interactions with BPL, and the presence of water as a solvent significantly impacts the charge mobility of the system being studied.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
H. M. Badran, Kh. M. Eid, H. O. Al-Nadary, H. Y. Ammar
Summary: This work presents the investigation of the adsorption properties of the CH2O molecule on the Be12O12 nano-cage using DFT-D3 calculations. Multiple analyses such as PDOS, NBO atomic charges, charge density difference, and QTAIM analyses were performed. The study examines the impact of solvent, external static electric field (EF), and concentration of CH2O. The results suggest that the Be12O12 nano-cage is a promising sensor for formaldehyde gas, with the adsorption energy and HOMO-LUMO gap controlled by various factors.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Electrical & Electronic
S. Dolmaseven, N. Yuksel, M. F. Fellah
Summary: The usability of Au, Ag, and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor was investigated using Density Functional Theory (DFT) and the WB97XD method. Different conformations of metal atoms were doped onto both B and N atoms sites of BNNT. The adsorption energies of ethylene oxide were computed as negative values in all structures, with Cu doped BNNT having the highest values of -25.2 kcal/mol for adsorption energy and -8.2 kcal/mol for adsorption enthalpy. Charge transfer and changes in workfunction were observed in all structures. Au doped BNNT was found to be suitable for detecting ethylene oxide as both an electronic sensor and a workfunction type gas sensor at room temperature.
SENSORS AND ACTUATORS A-PHYSICAL
(2023)
Article
Engineering, Electrical & Electronic
Chioma M. Chima, Hitler Louis, Destiny Charlie, Ann Imojara, Innocent Benjamin, Emmanuel E. Uzowuru, Adedapo S. Adeyinka
Summary: This study investigates the adsorption characteristics of molybdenum-doped graphene (Mo@GP) complexes, which have attractive adsorption sites for oxygen (O) and chlorine (Cl), as well as the presence of silver (Ag), gold (Au), and copper (Cu). These metal-doped compounds are proposed as potential biosensor materials, particularly for the adsorption of carmustine (cmt). Through density functional theory (DFT) calculations, Cl_cmt@Ag_Mo@GP is found to have the lowest energy gap at the Cl site of carmustine adsorption (0.082 eV), followed by Cl_cmt@Au_Mo@GP (0.852 eV), Cl_cmt@Cu_Mo@GP (1.128 eV), and Cl_cmt@Mo@GP (1.843 eV). The results demonstrate the remarkable qualities of these complexes and their potential as nanomaterials for drug delivery.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Physical
Yang Sun, Jing Zhu, Yuning Chen
Summary: Density functional theory calculations were used to assess the advantages of employing metal-fullerenes for the adsorption of DCS pollutant. The results indicated a specific model, NiF, to be suitable for successful adsorption of DCS. The study also evaluated various parameters to understand the interactions and molecular formations, and concluded that these models could be used for detection and removal purposes of DCS.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic, Rohitash Yadav, Ismail Celik, Razieh Razavi
Summary: Anthracenes, aromatic compounds with flexible structure and reactivity, have been studied using density functional theory and molecular dynamics to predict the most reactive sites, as well as interactions with water and enzymes. Adsorption on fullerene and solubility parameters were also investigated in this research.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Energy & Fuels
Anderson E. X. Gavim, Eduardo H. dos S. Rosa, Emilson R. Viana, Douglas Jose Coutinho, Paula Cristina Rodrigues, Juan C. Gonzalez, Roberto Mendonca Faria, Wilson Jose da Silva, Andreia Gerniski Macedo
Summary: In this study, a perylene derivative was used as an electron acceptor in organic solar cells. The morphology was optimized using an additive called 1-chlronaphthalene (CN). The power dissipation and electric field distribution were simulated using the transfer matrix method to understand the behavior of the electromagnetic wave inside the device. Monitoring through ellipsometry and TMM modeling provided valuable insights for optimizing the G(x) rate and Jsc parameter.
Article
Chemistry, Physical
Qingxiao Zhou, Li Wang, Weiwei Ju, Yongliang Yong, Shilin Wu, Yajing Wang, Huanyu Miao
Summary: The adsorption behavior of HCN molecule on perfect, O-vacancy defected, TM-doped Zr2CO2/MoS2 heterostructures was investigated using DFT. The results showed that HCN molecule weakly adsorbed on perfect Zr2CO2/MoS2 heterostructures. The introduction of O-vacancy and TM-doping improved the adsorption stability and magnetic properties of the heterostructure, with Cr and Fe doping resulting in half-metal conductivity upon adsorbing HCN. Furthermore, O-vacancy defected Zr2CO2/MoS2 and Ni-doped heterostructures exhibited appropriate adsorption energy, charge transfer, and recovery time, suggesting their potential as effective sensors for HCN gas detection.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Biochemistry & Molecular Biology
Hayder Hamid Al-Anbari, Zena Abdul-Ameer Mahdi, Hasan Zandi, Maryam Karimi
Summary: This study investigated a representative model of nickel-decorated fullerene for the adsorption of the anticancer drug TESPA. The analysis of frontier molecular orbitals and atomic features highlighted the significant role of fullerene in drug delivery.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Materials Science, Multidisciplinary
Hitler Louis, Ismail O. Amodu, Tomsmith O. Unimuke, Terkumbur E. Gber, Bartholomew B. Isang, Adedapo S. Adeyinka
Summary: This study investigates the efficacy of Al12N12, Ca12O12, and Mg12O12 nanostructured materials as sensors for phosgene gas detection using density functional theory. The results show that Ca12O12 material has the highest adsorption energy and the most suitable surface properties for efficient phosgene detection. This finding has important implications for the design of phosgene gas sensors.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Hitler Louis, Terkumbur E. Gber, Destiny E. Charlie, ThankGod C. Egemonye, Muyiwa M. Orosun
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, Physical
Goodness J. Ogunwale, Hitler Louis, Ismail O. Amodu, Destiny E. Charlie, Immaculata J. Ikot, Praise O. Olagoke, Adedapo S. Adeyinka
Summary: This study investigated the structural, electronic, optoelectronic, thermodynamic, phonon, and X-ray spectroscopic properties of XSnO3 (X = Ag, Cs, Hf) perovskite materials using density functional theory (DFT). The results showed that CsSnO3 material performed well in optoelectronic properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Yonas Belay, Alfred Muller, Derek T. Ndinteh, Oyebamiji A. Kolawole, Adedapo S. Adeyinka, Thierry Y. Fonkui
Summary: A series of Schiff bases (1-15) were synthesized by reacting salicylaldehyde with primary amines, and their chemical structures were characterized. The compounds exhibited good antibacterial activities against various strains of bacteria. Compounds 4, 12, and 15 showed the most potent potential as drug candidates against specific bacteria, with pyridine and morpholine subunits contributing to their potency.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Ibrahim Waziri, Monsuru T. Kelani, Mariam O. Oyedeji-Amusa, Abel K. Oyebamiji, Louis-Charl C. Coetzee, Adedapo S. Adeyinka, Alfred J. Muller
Summary: This study reports the synthesis, characterisation, and biological activities of four Schiff base compounds. The compounds were characterised using various spectroscopic techniques and X-ray diffraction analysis. The antibacterial, antifungal, and antioxidant activities of the compounds were evaluated, showing a wide range of activities. Computational chemistry studies correlated the experimental and electronic properties of the compounds and identified potential binding modes. The lead compounds exhibited outstanding drug-like properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Rezan Huseen Hama Salih, Aso Hameed Hasan, Narmin Hamaamin Hussen, Farouq Emam Hawaiz, Taibi Ben Hadda, Joazaizulfazli Jamalis, Faisal A. Almalki, Adedapo S. Adeyinka, Louis-Charl C. Coetzee, Abel Kolawole Oyebamiji
Summary: This study investigated the efficient synthesis of new thiazole-pyrazoline hybrids and screened their antimicrobial activities. The obtained results showed excellent to moderate antibacterial and antifungal activity. Compound 11b exhibited potent antibacterial activity against A. baumannii and had a stronger binding affinity to gram-positive and gram-negative bacteria compared to compound 11a.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Goodness J. Ogunwale, Hitler Louis, Tomsmith O. Unimuke, Gideon E. Mathias, Aniekan E. Owen, Henry O. Edet, Obieze C. Enudi, Esther O. Oluwasanmi, Adedapo S. Adeyinka, Mohsen Doust Mohammadi
Summary: The utilization of nanostructured materials for biomedical applications, specifically cancer therapy, has greatly increased due to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. This study examined the potential of pristine and functionalized nanostructures as efficient nanocarriers for the drug 5fluorouracil (5FU) through electronic and topological analysis. The results showed favorable interactions between 5FU and both Ca12O12 and its functionalized derivatives, with 5FU@Ca12O12 and 5FU@Ca12O12-NH2 acting as better nanovehicles for 5FU.
Article
Chemistry, Multidisciplinary
Ikechukwu C. Nwobodo, Hitler Louis, Tomsmith O. Unimuke, Onyinye J. Ikenyirimba, Anthony C. Iloanya, Gideon E. Mathias, Vincent N. Osabor, Eze F. Ahuekwe, Adedapo S. Adeyinka
Summary: In this study, quantum mechanical simulations and density functional theory calculations were used to evaluate the nanosensing efficacy of Ga12As12 nanostructure and its derivatives as efficient adsorbent/sensor materials for diclofenac. The results showed that diclofenac preferred to interact with the adsorbent material by assuming a flat orientation on the surface and forming a polar covalent As-H bond with the As atoms at the corner of the GaAs cage. The adsorption energies were observed to be favorable, except for the Br-encapsulated derivative, which showed considerable deformation and positive adsorption energy. Encapsulation with halogens (F and Cl) enhanced the sensing attributes by decreasing the energy gap of the nanocluster, suggesting their potential as potentiometric sensor materials for electronic technological applications.
Article
Chemistry, Physical
Michael A. Akpe, Hitler Louis, Terkumbur E. Gber, Chioma M. Chima, Onyebuenyi I. Brown, Adedapo S. Adeyinka
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, John F. Eze, Hitler Louis, Henry O. Edet, Terkumbur E. Gber, Ededet A. Eno, Alice N. Etim, Adedapo S. Adeyinka
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
Energy & Fuels
Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, Tomsmith O. Unimuke, Praise O. Olagoke, Adedapo S. Adeyinka
Summary: The potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated using density functional theory computations. Results showed that Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, close to the DoE standard of 6.5%. Surface engineering can further improve the overall properties and suitability of Ga12As12 for hydrogen storage applications.
Article
Materials Science, Multidisciplinary
Remigius C. Anozie, Hitler Louis, Ibtehaj F. Alshdoukhi, Terkumbur E. Gber, Abdullah G. Al-Sehemi, Ernest C. Agwamba, Yasar N. Kavil, Sunday G. Olisaeloka, Festus O. Ogungbemiro, Adedapo S. Adeyinka
Summary: Tetracycline residues pose a threat to aquatic ecosystems, and the nanocomposite material Ca12O12-PEDOT exhibits excellent stability and photon absorption capability, suggesting its potential use in the photodegradation of tetracycline.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Chemistry, Analytical
Terkumbur E. Gber, Christopher A. Agida, Hitler Louis, Providence B. Ashishie, Daniel Oche, Ogonna F. Ede, Ernest C. Agwamba, Adedapo S. Adeyinka
Summary: This study investigates the potential of a boron-nickel graphene/poly[3,4-ethylenedioxythiophene] (B_Ni@GP_PEDOT) interface material as a sensor to detect and capture greenhouse gases. The simulations demonstrate that the material exhibits strong interactions with the gases and can effectively transfer energy and enhance stability.
Article
Chemistry, Physical
Victoria M. Bassey, Emmanuel E. D. Okon, Hitler Louis, Innocent Benjamin, Kelechi Chukwuemeka, Terkumbur E. Gber, Miracle C. Ezekiel, Suhaila W. Qader, Adedapo S. Adeyinka
Summary: This research explores the potential of silicene as a nano-drug delivery platform by investigating its co-doping with Ag, B, N, P, and S. The results show that co-doping significantly alters the structure and energy gaps of silicene, indicating its promising therapeutic potential.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Physical
Uzitem J. Undiandeye, Bassey E. Inah, Obinna C. Godfrey, Wilfred Emori, Imojara Anna, Bernard C. Okoro, Terkumbur E. Gber, Emmanuel U. Ejiofor, Hitler Louis
Summary: This study investigates the antilymphoma characteristics of benzo bisthiazole using experimental and theoretical investigations. The findings provide insights into the reactivity and stability of benzo bisthiazole, as well as its interaction mechanisms with lymphoma. The study also highlights the potential bioactivity of benzo bisthiazole against lymphoma.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Multidisciplinary
Ibrahim Waziri, Hlonepho M. Masena, Tunde L. Yusuf, Louis-Charl C. Coetzee, Adedapo S. Adeyinka, Alfred J. Muller
Summary: In this study, a Schiff base was synthesized and used to form complexes with metal salts. The structures and stability of the complexes were confirmed, and their antimicrobial and antioxidant activities were evaluated. Toxicity studies showed that the complexes did not have adverse effects on normal cell lines at lower concentrations. Computational studies supported the experimental findings, and molecular docking studies revealed the mechanism of action of the complexes.
NEW JOURNAL OF CHEMISTRY
(2023)
