Research Datasets (18)
Research Area
Altering the conductivity of CuO through the formation of intrinsic defects - data - Živković A, de Leeuw NH (2020). Cardiff University. 10.17035/d.2019.0089582693.
Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset - Farkas B, Terranova U, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081261776.
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.
Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data - Olsson E, Cottom J, Aparicio-Angles X, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0086840493.
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.
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data - Ramogayana B, Santos Carballal D, Aparicio Sanchez P, Quesne M, Maenetja KP, Ngoepe PE, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0085116020.
First–principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications - Eya HI, Ntsoenzok E, Dzade NY (2020). Cardiff University. 10.17035/d.2020.0099250231.
Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001} - Roldan A, de Leeuw NH (2017). Cardiff University. 10.17035/d.2016.0010313665.