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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
Chemistry, Multidisciplinary
Patrick M. Utsu et al.
Summary: The reactivity, stability, bond interactions, and antibacterial potential of coordination polymers constructed with pyridyl oxime and benzene tricarboxylate linkers were investigated using theoretical simulation. The most reactive complex was found to be [Ni(BTC)2(PyOx)2], while [Co(BTC)2(PyOx)2] was the most stable complex. Molecular docking analysis showed that [Ni(BTC)2(PyOx)2] exhibited the most favorable docking score and excellent hydrogen bond interaction, suggesting its potential in combating multidrug resistance pathogens.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(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
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, 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
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, Multidisciplinary
Fredrick C. Asogwa et al.
Summary: Theoretical evaluation showed that gallium nano-clusters decorated with certain metalloids are efficient and stable adsorbents for 2,4-dichloropropionic acid. Among the decorated surfaces, Ga@Si_Dal demonstrated the strongest non-covalent interaction. These findings provide valuable insights for researchers and industrialists involved in environmental pollution control.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND 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
Chemistry, Physical
Terkumbur E. Gber et al.
Summary: In this study, functionalized boron-doped graphene surfaces were evaluated for the delivery of a hydroxyurea anticancer drug. The analysis showed that COOH@BGP/HXU exhibited the most favorable reactivity and M2 nanocarrier demonstrated the most suitable characteristics for drug delivery. These findings are promising for the development of an efficient and targeted drug delivery system to enhance cancer treatment outcomes.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Analytical
Terkumbur E. Gber et al.
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
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
Acoustics
Arman Esmailzadeh et al.
Summary: The use of nanoparticles as sonosensitizers in cancer sonodynamic therapy has significant advantages in drug delivery applications. This study demonstrates the feasibility of using AuSiO2 nanoparticles conjugated with dacarbazine (DTIC) as a sonosensitizer in melanoma sonodynamic therapy, leading to improved treatment outcomes.
ULTRASOUND IN MEDICINE AND BIOLOGY
(2022)
Article
Chemistry, Multidisciplinary
ThankGod C. Egemonye et al.
Summary: Organic carbonyl-based compounds have gained attention as organic cathode materials in lithium-ion batteries (LIBs) due to their high cyclability, low cost, and tunable chemical structure. However, their utilization is limited by poor charge capacity and dissolution in electrolytes. In this study, cyclohexanone derivatives were theoretically investigated, and it was found that compound H-2 and H-3 exhibited promising electrochemical properties, making them suitable as organic cathode materials for LIBs.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Zahra Najafi Rad et al.
Summary: This study discusses the adsorption behavior of GMC on GNS, with and without PLH, using MD simulation and investigates the effects of PLH on the adsorption capacity of the GNS. Metadynamics simulation reveals higher free energy of the drug in acidic conditions, indicating that the PLH polymer may aid in drug adsorption and desorption.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Ededet A. Eno et al.
Summary: The rate of bacterial resistance to antibiotics is faster than the rate of discovery of new antibiotic classes. In this study, a new compound's antibacterial activity was investigated using theoretical computations and molecular docking methods, and its absorption, distribution, metabolism, excretion, and toxicity profiles were predicted using computer simulations.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Uzitem J. Undiandeye et al.
Summary: This study investigated the electronic and photophysical properties of enalapril and lisinopril using density functional theory (DFT) and time-dependent DFT. The influence of different solvents on the photophysical properties was also examined. The results showed that lisinopril had higher stability and light-harvesting efficiency, while enalapril had higher oscillator strength.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Mbang I. I. Ofem et al.
Summary: This research focuses on the synthesis, characterization, and investigation of the electronic, structural, photophysical, and photovoltaic properties of a novel compound. Density functional theory and time-dependent density functional theory were used to study the properties of the compound. The results showed that the compound has stiff and smooth nature, and the photovoltaic properties are in good agreement with experimental findings.
Article
Chemistry, Physical
Chioma G. Apebende et al.
Summary: This theoretical study evaluated the efficiency of fullerene C-60 and its metal functionalized nano clusters as a sensor for hydroxyurea. The results showed that the C59Hg surface, with its higher reactivity, sensitivity, and conductivity, was the most suitable adsorbent. This has significant implications for modeling future adsorbent materials for hydroxyurea.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(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)
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, Multidisciplinary
Chioma G. Apebende et al.
Summary: This study investigates the effects of activating and deactivating groups on naphthalene using density functional theory. Through aromaticity indices, natural bond orbitals, and spectroscopic studies, it is found that the first ring in naphthalene has the strongest aromatic strength and contributes the most to the aromaticity with the density of states boundary molecular orbital.
RESULTS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Ededet A. Eno et al.
Summary: Density Functional Theoretical (DFT) and molecular docking studies were used to investigate the antineoplastic potential of the ligand MET and its platinum and zinc complexes. The reactivity and stability of the complexes were analyzed using frontier molecular orbital and global quantum reactivity parameters. The results showed that the Pd complex exhibited higher reactivity and antineoplastic activity compared to the Zn complex.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Multidisciplinary
Vo Khuong Dien et al.
Summary: This research investigated the geometric, electric, and optical properties of two-dimensional honeycomb lattices using first-principles simulations, focusing on the similarities and differences in characteristics, as well as the connection of orbital hybridizations and spin-polarizations with electronic and optical properties. The bonding configurations of graphene, silicene, germanene, and their semi-hydrogenated systems were found to be critical factors affecting geometric structure, electronic band structure, density of states, magnetic configurations, dielectric functions, and energy loss functions. Theoretical predictions established in this work are important for both basic science and high-tech applications.
Article
Chemistry, Multidisciplinary
Chioma G. Apebende et al.
Summary: Breast cancer is the most prevalent cancer worldwide, and despite efforts in therapeutics and early detection, the mortality rate continues to increase. This study focuses on the development of a potential bioactive anti-cancer agent and evaluates its efficacy through various analyses. The findings suggest that the studied structure has potential for formulation and mitigation of breast cancer.
CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY
(2022)
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
Biochemistry & Molecular Biology
Leila Razavi et al.
Summary: This study investigates and compares the adsorption behavior of two anticancer drugs on the surface of silicene nanosheet and functionalized silicene nanosheet using density functional theory and molecular dynamics simulation. The results show that the adsorption is exergonic and driven by pi-pi interactions, with non-covalent nature. Molecular dynamics simulations reveal that van der Waals energy plays a more significant role in drug-carrier interactions than electrostatic energy, and the movement of drug molecules towards carriers is spontaneous.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Multidisciplinary Sciences
Patricia de Maria Silva Figueiredo et al.
Summary: In this study, novel triazene compounds were synthesized and tested for their antimicrobial and antifungal activities. The results demonstrated the potential of triazenes as agents against resistant bacterial and fungal strains, with promising activities observed against both gram-positive and gram-negative bacteria, as well as various fungi.
SCIENTIFIC REPORTS
(2021)
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Health Care Sciences & Services
Yaneth Gil-Rojas et al.
Summary: The study evaluated the cost-effectiveness of the combined regimen of dabrafenib plus trametinib compared to other treatments for BRAFV600-mutated melanoma. Results showed that D + T could be a cost-effective alternative when considering the costs associated with the use of other medications after progression.
VALUE IN HEALTH REGIONAL ISSUES
(2021)
Review
Biochemistry & Molecular Biology
Shridhar R. Gadre et al.
Summary: MESP topology serves as a powerful tool for exploring molecular bonding and reactivity patterns, mapping features such as critical points and gradient paths to reveal electron-rich and -deficient regions within molecules.
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JOURNAL OF MOLECULAR LIQUIDS
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CURRENT OPINION IN PHARMACOLOGY
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Hao Cui et al.
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JOURNAL OF THE AMERICAN ACADEMY OF DERMATOLOGY
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