Search Results - "Kwawu, Caroline"

Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study by Afugu, Amos, Kwawu, Caroline R., Menkah, Elliot, Tia, Richard, Adei, Evans

“…Understanding the detailed mechanism of CO 2 electrochemical reduction (CO 2 ERR) on catalytic surfaces, leading to the formation of carbon one (C 1 )…”
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A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone by Oyetey, Emmanuel Komla, Kwawu, Caroline R., Aniagyei, Albert, Amankwah, Gabriel, Arhin, Richmond, Adei, Evans

“…The site- and regioselectivities of the [3 + 2] cycloaddition (32CA) reactions of C, N-diarylnitrone [ B2 ] with 1,…”
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A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives by Amankwah, Gabriel, Ofori, Isaac, Atta-Kumi, Joshua, Kwawu, Caroline R., Tia, Richard, Adei, Evans

“…In this quantum mechanistic study, density functional theory computations at the B3LYP hybrid level of theory, in addition to triple zeta basis set 6-311G (d,…”
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First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals by Kwawu, Caroline R., Aniagyei, Albert, Konadu, Destiny, Menkah, Elliot, Tia, Richard

“…Iron and nickel are known active sites in the enzyme carbon monoxide dehydrogenases which catalyzes CO 2 to CO reversibly. The presence of nickel impurities in…”
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Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2 H )‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis by Is‐mail, Muntaka, Aniagyei, Albert, Kwawu, Caroline R., Amankwah, Gabriel, Menkah, Elliot, Adei, Evans

“…Isothiazolones are important heterocyclics with pharmacological potency such as anti‐inflammatory, anticancer, antimicrobial, and robust biocidal (used in…”
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DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100) by Dumba, Ernest, Kwawu, Caroline R., Agyemang, Ama Konadu, Menkah, Elliot, Adei, Evans

“…Understanding the factors influencing the surface properties and corrosion tendencies of iron is a step toward corrosion insights and prevention. The effect of…”
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A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone by Akonor, Benjamin G., Aniagyei, Albert, Kwawu, Caroline R., Amankwah, Gabriel, Menkah, Elliot S., Adei, Evans

“…Context The theoretical study investigates the [3 + 2] cycloaddition (32CA) reactions between C, N -diphenyl nitrilimine with…”
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A DFT study of the oxygen reduction reaction mechanism on be doped graphene by Kwawu, Caroline R., Aniagyei, Albert, Konadu, Destiny, Limbey, Kenneth, Menkah, Elliot, Tia, Richard, Adei, Evans

“…Graphene despite its high surface area has very limited activity towards the oxygen reduction reaction (ORR), demonstrating selectivity towards the unfavorable…”
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Oxygen (O2) reduction reaction on Ba-doped LaMnO3 cathodes in solid oxide fuel cells: a density functional theory study by Aniagyei, Albert, Kwawu, Caroline, Kwakye, Ralph, Antwi, Boniface Yeboah, Osei-Owusu, Jonathan

“…The oxygen adsorption and subsequent reduction on the {100} and {110} surfaces of 25% Ba-doped LaMnO 3 (LBM25) have been studied at the density functional…”
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Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study by Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, C. Richard A., de Leeuw, Nora H.

“…[Display omitted] •Thermodynamically, mono-layer deposition is exothermic on Fe (111) and (100) but endothermic on the Fe (110) facet.•The preferred adsorption…”
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A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111) by Kwawu, Caroline R., Aniagyei, Albert, Tia, Richard, Adei, Evans

“…Insight into the detailed mechanism of the Sabatier reaction on iron is essential for the design of cheap, environmentally benign, efficient and selective…”
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Mechanisms of CO2 reduction into CO and formic acid on Fe (100): a DFT study by Kwawu, Caroline R., Aniagyei, Albert, Konadu, Destiny, Antwi, Boniface Yeboah

“…Understanding the mechanism of CO 2 reduction on iron is crucial for the design of more efficient and cheaper iron electrocatalyst for CO 2 conversion. In the…”
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Mechanisms of ethyne oxidation catalyzed by LMnO3 (L = O−, Cl, NPH3, CH3, and Cp): a density functional theory study by Aniagyei, Albert, Kwawu, Caroline, Harrison, Jerry Joe E. K., Kwakye, Ralph

“…The mechanisms of LMnO 3 (L = O − , Cl, NPH 3 , CH 3 , and Cp)-catalyzed oxidation of ethyne has been studied on the singlet and triplet hypersurfaces at the…”
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Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies by Destiny Konadu, Caroline Rosemyya Kwawu, Richard Tia, Evans Adei, Nora Henriette de Leeuw

“…Understanding the mechanism of the catalytic upgrade of bio-oils via the process of hydrodeoxygenation (HDO) is desirable to produce targeted oxygen-deficient…”
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A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals by Kwawu, Caroline Rosemyya, Aniagyei, Albert

“…Despite series of experimental studies that reveal unique activities of late 3 d transition metals and their role in microorganisms known for CO 2 conversion,…”
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[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study by Amankwah, Gabriel, Kwawu, Caroline R., Menkah, Elliot S., Adei, Evans

“…[Display omitted] •The TAC adds chemo-, regio-, stereoselectively across the olefinic functionality of the ethylene derivative.•ERGs and EWGs substituted…”
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Evaluating metal levels and potential health risks of nail polish brands on the Ghanaian market by Osiban-Fordjour, Maame Tabitha Kuukua, Kwawu, Caroline Rosemyya, Nkansah, Marian Asantewah

“…Research has shown possible existence of heavy metals in cosmetic products, as they are known to impact colour. Assessments have been carried out on selected…”
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Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study by Aniagyei, Albert, Kwawu, Caroline, Tia, Richard, Adei, Evans

“…The mechanisms of the oxidation of tetramethylethylene (TME) by permanganyl chloride (MnO3Cl) have been explored on the singlet and triplet potential energy…”
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