Research Datasets (11)

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Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study - Roldan A, de Leeuw NH (2016). Cardiff University. 10.17035/d.2016.0008383220.
Charge transfers of CO₂ on the {001} and {111} surfaces of magnetite (Fe₃O₄) - Santos Carballal D, Roldan A, de Leeuw NH (2017). Cardiff University. 10.17035/d.2017.0038094480.
Computational insights into the photovoltaic potential of zinc diphosphides - dataset - Živković A, Farkaš B, Dzade NY, Uahengo V, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054381131.
DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the internal and External Surfaces of Zeolite MFI - Hernandez-Tamargo C, Roldan A, de Leeuw NH (2016). Cardiff University. 10.17035/d.2016.0009738222.
Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001} - Roldan A, de Leeuw NH (2017). Cardiff University. 10.17035/d.2016.0010313665.
Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways - Roldan A, de Leeuw NH (2016). Cardiff University. 10.17035/d.2016.0008385635.
Mixing thermodynamics and electronic structure of the Pt₁₋ₓNiₓ (0 ≤ x ≤ 1) bimetallic alloy - Botha LM, Santos-Carballal D, Terranova U, Quesne MG, Ungerer MJ, van Sittert CGCE, de Leeuw NH (2019). Cardiff University. 10.17035/d.2018.0056690949.
Partial oxidation of greigite Fe₃S₄(001) surface by water - Santos Carballal D, Roldan A, de Leeuw NH (2016). Cardiff University. 10.17035/d.2016.0008121157.
Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries - Aparicio P A, Dawson J A, Islam M S, de Leeuw N H (2018). Cardiff University. 10.17035/d.2018.0060727953.
Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces - Santos-Carballal D, Cadi-Essadek A-A, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054411689.
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