ORCA
Online Research @ CardiffÂ
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Number of items: 5.
Ungerer, Marietjie J., Santos-Carballal, David, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H.
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., 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 |
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Ungerer, Marietjie, Santos Carballal, David, Cadi, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H.
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., 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 |
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| Ungerer, M. J., 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 |
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