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Number of items: 13.

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Adei, Evans, Amakali, Theopolina, Botchway, Cecil H., Daniel, Likius S., Darkwa, James, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Mbaiwa, Foster, Mensah, Mary, Nyepetsi, Maipelo, Makhubela, Banothile, Mitchell, Claire E., Olaoye, Oluwasegun Emmanuel, Oyetunji, Olayinka A., Sankar, Meenakshisundaram ORCID: https://orcid.org/0000-0002-7105-0203, Sejie, Fortunate P., Sheehama, Jacobina, Tia, Richard, Uahengo, Veikko, Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2024. Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative. Interface Focus 14 (4) , 20240001. 10.1098/rsfs.2024.0001
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2023. A DFT study of Ruthenium fcc nano-dots: size-dependent induced magnetic moments. Nanomaterials 13 (6) , 1118. 10.3390/nano13061118
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Computational insights into Ru, Pd and Pt fcc nano-catalysts from density functional theory calculations: the influence of long-range dispersion corrections. Catalysts 12 (10) , 1287. 10.3390/catal12101287
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and van Sittert, Cornelia 2021. Competitive adsorption of H2O and SO2 on catalytic platinum surfaces: a density functional theory study. South African Journal of Chemistry 74 (1) , pp. 57-68. 10.17159/0379-4350/2020/v74a00
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2021. Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: a DFT study. The Journal of Chemical Physics 154 (19) , 194701. 10.1063/5.0043501
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Interaction of SO2 with the platinum (001), (011), and (111) surfaces: a DFT study. Catalysts 10 (5) , 558. 10.3390/catal10050558
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Ungerer, M. J. ORCID: https://orcid.org/0000-0002-9073-1186, van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2019. DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants - A molecular dynamics study. Journal of Physics and Chemistry of Solids 135 , 109121. 10.1016/j.jpcs.2019.109121

Ungerer, Marietjie ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123 (45) , pp. 27465-27476. 10.1021/acs.jpcc.9b06136
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Ungerer, M. J. ORCID: https://orcid.org/0000-0002-9073-1186, van der Westhuizen, D. J., Krieg, H. M. and van Sittert, C. G. C. E. 2019. Molecular modelling of tantalum fluoride in sulphuric acid medium: a DFT study. Journal of Molecular Liquids 288 , 111056. 10.1016/j.molliq.2019.111056

Ungerer, M. J. ORCID: https://orcid.org/0000-0002-9073-1186, van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2016. Molecular modelling of tantalum penta-halides during hydrolysis and oxidation reactions. Computational and Theoretical Chemistry 1090 , pp. 112-119. 10.1016/j.comptc.2016.06.011

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, van der Westhuizen, Derik J., Krieg, Henning M. and van Sittert, Cornelia G.C.E. 2014. Molecular modelling of the hydrolysis of tantalum and niobium pentafluoride. Advanced Materials Research 1019 , pp. 406-411. 10.4028/www.scientific.net/AMR.1019.406

de Beer, Leon, Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, van der Westhuizen, Derik J. and Krieg, Henning M. 2014. The time dependent solvent extraction of Ta and Nb. Advanced Materials Research 1019 , pp. 433-438. 10.4028/www.scientific.net/AMR.1019.433

Ungerer, M. J. ORCID: https://orcid.org/0000-0002-9073-1186, van der Westhuizen, D. J., Lachmann, G. and Krieg, H. M. 2014. Comparison of extractants for the separation of TaF5 and NbF5 in different acidic media. Hydrometallurgy 144-14 , pp. 195-206. 10.1016/j.hydromet.2014.02.015

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