A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)
Kwawu, Caroline R., Aniagyei, Albert, Tia, Richard, Adei, Evans
Published in Materials for renewable and sustainable energy (01.03.2020)
Published in Materials for renewable and sustainable energy (01.03.2020)
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Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study
Afugu, Amos, Kwawu, Caroline R., Menkah, Elliot, Tia, Richard, Adei, Evans
Published in Theoretical chemistry accounts (01.07.2023)
Published in Theoretical chemistry accounts (01.07.2023)
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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
Oyetey, Emmanuel Komla, Kwawu, Caroline R., Aniagyei, Albert, Amankwah, Gabriel, Arhin, Richmond, Adei, Evans
Published in Theoretical chemistry accounts (01.06.2024)
Published in Theoretical chemistry accounts (01.06.2024)
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The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Konadu, Destiny, Kwawu, Caroline R, Menkah, Elliot S, Tia, Richard, Adei, Evans, de Leeuw, Nora
Published in Physical chemistry chemical physics : PCCP (22.02.2023)
Published in Physical chemistry chemical physics : PCCP (22.02.2023)
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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
Amankwah, Gabriel, Ofori, Isaac, Atta-Kumi, Joshua, Kwawu, Caroline R., Tia, Richard, Adei, Evans
Published in Journal of molecular graphics & modelling (01.05.2023)
Published in Journal of molecular graphics & modelling (01.05.2023)
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A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone
Akonor, Benjamin G., Aniagyei, Albert, Kwawu, Caroline R., Amankwah, Gabriel, Menkah, Elliot S., Adei, Evans
Published in Journal of molecular modeling (01.08.2024)
Published in Journal of molecular modeling (01.08.2024)
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CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study
Kwawu, Caroline R, Tia, Richard, Adei, Evans, Dzade, Nelson Y, Catlow, C Richard A, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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A DFT study of the oxygen reduction reaction mechanism on be doped graphene
Kwawu, Caroline R., Aniagyei, Albert, Konadu, Destiny, Limbey, Kenneth, Menkah, Elliot, Tia, Richard, Adei, Evans
Published in Chemical papers (01.07.2022)
Published in Chemical papers (01.07.2022)
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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
Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, C. Richard A., de Leeuw, Nora H.
Published in Applied surface science (01.04.2017)
Published in Applied surface science (01.04.2017)
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Journal Article
CO 2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study
Kwawu, Caroline R, Tia, Richard, Adei, Evans, Dzade, Nelson Y, Catlow, C Richard A, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (26.07.2017)
Published in Physical chemistry chemical physics : PCCP (26.07.2017)
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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
Amankwah, Gabriel, Kwawu, Caroline R., Menkah, Elliot S., Adei, Evans
Published in Computational and theoretical chemistry (01.07.2023)
Published in Computational and theoretical chemistry (01.07.2023)
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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
Is‐mail, Muntaka, Aniagyei, Albert, Kwawu, Caroline R., Amankwah, Gabriel, Menkah, Elliot, Adei, Evans
Published in Journal of physical organic chemistry (01.10.2024)
Published in Journal of physical organic chemistry (01.10.2024)
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Journal Article
CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03466k
Kwawu, Caroline R, Tia, Richard, Adei, Evans, Dzade, Nelson Y, Catlow, C. Richard A, de Leeuw, Nora H
Year of Publication 26.07.2017
Year of Publication 26.07.2017
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