Research Datasets (23)
Research Area
Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data - Faulkner C, Santos-Carballal D, Plant DF, de Leeuw NH (2020). Cardiff University. 10.17035/d.2020.0092362446.
AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT - data - Farkas B, de Leeuw NH (2022). Cardiff University. 10.17035/d.2022.0164147661.
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 Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data - Silveri F, Quesne M (2022). Cardiff University. 10.17035/d.2022.0162515110.
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.
Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach - data - Yashwanth HJ, Rondiya SR, Dzade NY, Dhole SD, Phase DM, Hareesh K (2020). Cardiff University. 10.17035/d.2020.0112140691.
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 DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-NiZn Catalyst: Implications for Direct Hydrazine Fuel Cells - data - Cross RW, Rondiya SR, Dzade NY (2020). Cardiff University. 10.17035/d.2020.0115779666.
First-principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystal via Surface Functionalisation by 4-Aminothiophenol for Photovoltaic Applications - data - Farkas B, Živković A, Dzade NY, de Leeuw NH (2022). Cardiff University. 10.17035/d.2022.0153128458.