Caroline Rosemyya Kwawu

Chemistry

About

Dr. Caroline Rosemyya Kwawu is a Senior Lecturer at the Department of Chemistry, Kwame Nkrumah University of Science and Technology (KNUST) - Ghana, who is specialized in the area of Physical/Theoretical/Computational Materials Chemistry. She tutors Physical Chemistry courses including Computational Chemistry, Electrochemistry, Chemical Kinetics, and Chemical Thermodynamics.Dr. Kwawu holds a Ph.D. in Computational Chemistry from the Department of Chemistry, KNUST, supported by the Royal Society-Leverhulme Africa Award, with supervision from Prof. Nora de Leeuw (Cardiff University, Wales), Prof. C. Richard A. Catlow (UCL, London), Prof Evans Adei (KNUST) and Prof. Richard Tia (KNUST). Dr. Kwawu prior obtained a BSc. Chemistry degree with distinction in the First-Class division from the Department of Chemistry, KNUST. She was a Visiting Scientist at the 2022 71st Lindau Nobel Laureates Meeting in Germany. Her research focuses on coordination materials and reticular chemistry. Using organic/inorganic materials for waste (CO2, biomass, and solar) upgrade into useful commodities, to address issues of climate change, energy scarcity, health, and environmental sustainability. Her research explores heterogeneous processes like surface diffusion, drug delivery, chemical decomposition, charge transfer processes, and reaction mechanisms at the atomic/molecular level towards designing novel efficient catalytic surfaces. She adopts DFT equilibrium, molecular dynamics, and machine learning computational approaches to assist answer scientific questions collaboratively with experimentalists in Senegal, Sri Lanka, the UK, and Ghana. Dr. Kwawu is an awardee of prestigious awards like The World Academy of Sciences Individual and Collaborative Research Grants, 2018 and 2022. The awards (18-032 RG/CHE/AF/AC_I and 22-004 RG/PHYS-CHE/AF/AC_CG) were with grant monies of USD 14,000 and USD 35,000 respectively. As well as the Royal Society Leverhulme Africa Postdoctoral Fellowship in 2018. The award (LAF\R1\180013) was with grant money of £ 17,800.Dr. Kwawu is a mentor and has supervised students at the undergraduate and postgraduate levels. Her research work has been published in international journals like Physical chemistry chemical Physics, Materials for Renewable and Sustainable Energy, Catalysts, Advanced surface science, etc. Her articles are cited globally and indexed on Google Scholar. She is an invited reviewer for international journals. She is a member of professional bodies like the Royal Society of Chemistry, Ghana Science Association, Ghana Chemical Society, and Women in Science, Technology, Engineering, and Mathematics Ghana.Her goal is to contribute to providing renewable energy (i.e., energy generation and storage technologies), medicinal solutions, and environmental remediation technologies by providing insights into chemical processes occurring in these environments.

Research Summary

(inferred from publications by AI)

The researcher's work is centered on advancing understanding across multiple disciplines with a focus on computational methods such as density functional theory (DFT). Their research encompasses catalysts for methane reforming, techniques for CO2 reduction, electrocatalysts for energy conversion, studies on organic cycloadditions, molecular materials like graphene, applications in fuel cells, catalytic processes including ethyne oxidation, energy systems using perovskites and electrocatalysts, metallophores, supercapacitor materials, contact dermatitis, and the performance of lenses. Their overarching theme is to explore structural, electronic, catalytic, and hydrodeusulfurization phenomena across various domains using DFT studies.

Research Themes

All (28 Papers)

Physical Sciences (27 Papers)

Health Sciences (1 Papers)

All Papers

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study(2017)

A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)(2020)

First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals(2022)

First-Principles DFT Insights into the Mechanisms of CO2 Reduction to CO on Fe (100)-Ni Bimetals(2021)

Mechanisms of CO2 reduction into CO and formic acid on Fe (100): a DFT study(2021)

A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals(2021)

Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study(2023)

Supported single-atom catalysts in carbon dioxide electrochemical activation and reduction(2023)

Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study(2016)

A DFT study of the oxygen reduction reaction mechanism on be doped graphene(2022)

Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies(2021)

The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies(2023)

Catalytic degradation and reforming pathways of guaiacol (lignin monomer) on Ru and Ni modified Cu (111)(2023)

A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives(2023)

[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study(2023)

A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone(2024)

A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone(2024)

Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2H)‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis(2024)

Periselectivity, Chemoselectivity, and Regioselectivity of the Cycloaddition Reaction of Aza‐Oxyallyl Cations With Cinnamaldehyde: A Density Functional Theory Study(2025)

Perceptions of workers on the benefits of institutional source sorting: A case of the Council for Scientific and Industrial Research - Institute of Industrial Research (CSIR-IIR), Accra, Ghana(2021)

Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study(2020)

A DFT Study of the Oxygen Reduction Reaction Mechanism on Be Doped Graphene(2021)

DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)(2023)

Mechanisms of ethyne oxidation catalyzed by LMnO3 (L = O−, Cl, NPH3, CH3, and Cp): a density functional theory study(2020)

Oxygen (O2) reduction reaction on Ba-doped LaMnO3 cathodes in solid oxide fuel cells: a density functional theory study(2021)

Enhancement of Syngas Production in Co-Pyro-Gasification of Biomass and Plastic Waste Materials: Computational Study(2022)

Evaluating metal levels and potential health risks of nail polish brands on the Ghanaian market(2024)

Size-dependent electrochemical behavior of green synthesized MnCo2O4@g-C3N4/BC nanocomposites for supercapacitor applications(2025)

Collaboration Network

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Research Collaboration Map

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About This Profile

This profile is generated from publicly available publication metadata and is intended for research discovery purposes. Themes, summaries, and trajectories are inferred computationally and may not capture the full scope of the lecturer's work. For authoritative information, please refer to the official KNUST profile.

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