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Cornelia Gertina Catharina Elizabeth van Sittert

North-West University

25

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442

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Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study

2020 Catalysts
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Geographical information system software as in-house chemical indexing database for catalyst screening of alkene metathesis catalysts

2019 Catalysis Today
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Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy

2019 RSC Advances
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Interaction of H2O with the Platinum Pt (001), (011) and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

2019 Journal of Physical Chemistry C
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The Role of Intrinsic Factors of Polyimides on Glass Transition Temperature: An Atomistic Investigation

2019 Journal of Physical Chemistry B
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Full Length ArticleInsights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study

2018 Applied Surface Science
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Tuning the electronic structures, work functions, optical property and stability of bifunctional hybrid graphene oxide/V–doped NaNbO3 type–II heterostructures: A promising photocatalyst for H2 production

2018 Carbon
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Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study

2018 Applied Surface Science
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Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion

2018 International Journal of Hydrogen Energy
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Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S-doped TiO2 anatase within the DFT 1 U approach

2018 International Journal of Quantum Chemistry
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