Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Chemical Physics Impact, Год журнала: 2022, Номер 5, С. 100107 - 100107

Опубликована: Сен. 9, 2022

Язык: Английский

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(E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

Chemistry Africa, Год журнала: 2022, Номер 5(6), С. 2131 - 2147

Опубликована: Сен. 9, 2022

Язык: Английский

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Energy & Fuels, Год журнала: 2023, Номер 37(2), С. 1353 - 1369

Опубликована: Янв. 9, 2023

While hydrogen combustion generates a lot of energy and can be done in variety ways, the primary challenge utilizing is obtaining an efficient storage material. Herein, potential Ga12As12 as adsorbent material was investigated within framework density functional theory (GGA-DFT) computations at B3LYP-GD3BJ/def2tzvp level theory. The study systematically conducted by increasing number molecular adsorptions (n = 1–4) Ga- As- sites Results showed that adsorption on As site preferred binding this closer to DoE requirement. Via DFT-GGA with incorporation D3 dispersion, we demonstrated nanocluster store up four hydrogens calculated gravimetric wt % 5.71%, 6.5 proposed DoE. Average energies for both Ga were observed −0.49 −0.84 eV, respectively, which range H2 according electronic properties, thermodynamics, state disclosed linear relationship increase adsorption. This trend also seen energy, shows higher molecules nanocage increases. Ab initio dynamics simulations divulged studied system considerably stable room temperature extreme temperatures. Based utilization GGA exchange correlations, confirmation stability via ab MD simulations, high desorption (1454 K), computed (5.71), close standard (6.5%), strongly believe proper surface engineering could further improve overall properties suitability toward applications.

Язык: Английский

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Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Chemical Physics Impact, Год журнала: 2023, Номер 6, С. 100224 - 100224

Опубликована: Май 7, 2023

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic exists mainly fish, shellfish, other aquatic life this, it may be contaminated edible consumables such rice poorly purified drinking water. Exposure this toxic gas can cause severe lung skin cancer well related cases. Therefore, the need develop more efficient sensing/monitoring devices signal detect presence excessive accumulation our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) investigate nanosensing efficacy metal-decorated coronene dot (QD); (CadecQD, AldecQD, KdecQD, MgdecQD) surface towards trapping AsH3 molecule an attempt which would help reducing health risk imposed by AsH3. The obtained from electronic studies reveals that engineered molecules interacted favorably at water phase than solvents, owing their varying calculated adsorption energies (Eads). It was observed decoration potassium aluminum into QD enhanced process onto KdecQD AldecQD surfaces with comparably moderate level stability exhibited said systems, evidently shown excellent energy gap (Eg) 6.9599 eV 7.3313 respectively for aforementioned surfaces.

Язык: Английский

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Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study

Materials Today Communications, Год журнала: 2023, Номер 35, С. 106173 - 106173

Опубликована: Май 25, 2023

Язык: Английский

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Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

Inorganica Chimica Acta, Год журнала: 2022, Номер 546, С. 121335 - 121335

Опубликована: Дек. 6, 2022

Язык: Английский

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Studies on thiophene-thiazole-carbohydrazides as methicillin-resistant staphylococcus aureus (MRSA) agents: Insight from DFT and Molecular docking simulation

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100271 - 100271

Опубликована: Июль 17, 2023

Methicillin-resistant Staphylococcus aureus (MRSA) is an increasingly common bacterial infection that poses a serious threat to human health. MRSA resistant many antibiotics, making it particularly difficult treat. To address this issue, the density functional theory (DFT) approach was employed in study examine thiophene- and thiazole-containing carbohydrazides for their biological activities. Quantitative experimental spectroscopic results were obtained compared theoretical. The FMO reactivity parameters revealed superior activity of compound 6G gas phase, polar non-polar solvents according data. Additionally, molecular electrostatic potential (MESP) analysis non-covalent interaction (NCI) indicated 6F contained more weak steric repulsion interactions, while featured minimal van der Waals forces attraction. Also, had highest stabilization energy NBO which show better donor - acceptor charge transfer electron delocalization. Molecular docking analyses with standard drugs showed higher binding affinities 3VSL than CIPRO. in-silico suggests have great bioactivity tackling MRSA.

Язык: Английский

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COMPARATIVE PROXIMATE COMPOSITION, ANTI-NUTRITIONAL ANALYSES AND ANT-MICROBIAL SCREENING OF SOME NIGERIAN MEDICINAL PLANTS

FUDMA Journal of Sciences, Год журнала: 2023, Номер 7(2), С. 159 - 163

Опубликована: Апрель 30, 2023

The food insecurity in the world/Nigeria paves way for more research to remedy human hunger /diseases caused by weather conditions / greenhouse effects. This study compares and validates proximate composition, anti-nutritional anti-microbial screening of crude methanol extracts three Nigerian medicinal plants; Lactuca taraxacifolia; [ moisture (10.68 ± 00%), Ash (19.48 0.03%), Crude fibre (39.16 0.10%), Protein (7.97± Lipid (11.77± 0.02%), Carbohydrate (29.91± 0.13%), Oxalate > Phylate Tannin; inhibition zones most effective concentration 50 mg mL : Staphylococcus. aureus 45.66 0.00, Escherichia coli 49.40 0.01, Salmonella typhi 42.30 Streptococcus faecalis 41.90 0.01]. Aframomum melegueta; {Moisture (4.36 0.04 %), (6.75 (19.92 0.11 (5.48 fat (3.60 (59.49 004%), Tannin Oxalate; S. 20.22 E. 30.21 0.30, 15.24 0.11, 15.61 0.13} Ocimum gratissimum; [Moisture (12.43 0.22%), (17.77 0.04%), Fibre (19.91± 0.15%), (1.92 0.26%), Fat (11.80 (42.63 0.06%), 35.03 34.22 0.71, 32.02 30.01 0.42]. Considering analyses, it’s seen that, A. melegueta carbohydrates is greatest followed O. gratissimum, then L. taraxacifolia. Their anti-nuttherapeutics nutrients, especially during this era

Язык: Английский

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Synthesis, Molecular Modelling, and Antiproliferative Activity of New Thiadiazole-Pyrazolotriazine and Thiadiazole-Pyrazolopyrimidine Hybrids

Arabian Journal for Science and Engineering, Год журнала: 2023, Номер 49(1), С. 381 - 401

Опубликована: Авг. 8, 2023

Язык: Английский

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Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of <i>Justicia Secunda</i>

Journal of the Nigerian Society of Physical Sciences, Год журнала: 2024, Номер unknown, С. 1995 - 1995

Опубликована: Июль 7, 2024

The discovery of lupeol, a triterpenoid compound (C30H50O), in the ethyl acetate leaf extract Justicia secunda (Blood root), has opened doors to extensive research and development opportunities natural product-based pharmaceuticals. Lupeol’s versatile pharmacological properties, including anti-inflammatory, anticancer, antidiabetic, antiviral effects, make it compelling candidate for drug development. To fully harness its potential, comprehensive understanding lupeol’s structural chemical attributes is crucial. Through quantum calculations using GAUSSIAN 09 suite programs, we determined optimized geometry, IR frequencies, bond distances (R), angles (A), dipole moments, HOMO-LUMO other molecular parameters this solitary molecule. remarkable accuracy reliability computational techniques predicting properties systems reactants are evident consistently favorable results. A strong concordance consistency between experimental outcomes further reinforces credibility our findings. This study offers means explore behavior, providing insights that can guide future efforts rooted promising compound.

Язык: Английский

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