Research Datasets (23)
Research Area
Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset - Živković A, Roldan A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081822100.
Thermoluminescence, Photoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Phosphor: An Experimental and Density Functional Theory (DFT) Investigation - dataset - Mandlik NT, Rondiya SR, Dzade NY, Kulkarni MS, Sahare PD, Bhatt BC, Dhole SD (2020). Cardiff University. 10.17035/d.2020.0098315425.
Thermal properties and segregation behaviour of Pt nanowires modified with Au, Ag and Pd atoms: A Classical Molecular Dynamics Study - data - Gambu TG, Terranova U, Santos-Carballal D, Petersen MA, Jones G, van Steen E, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0077930441.
The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations - data - Nyepetsi M, Mbaiwa F, Oyetunji OA, Dzade NY, de Leeuw NH (2021). Cardiff University. 10.17035/d.2020.0112138531.
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.
Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data - Santos Carballal D, Cadi-Essadek A, de Leeuw NH (2020). Cardiff University. 10.17035/d.2019.0081500252.
Substitutional doping with Ag of the zinc oxide ZnO(0001) surface - dataset - Santos-Carballal D, Cadi-Essadek A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081497456.
Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries - Aparicio PA, Dawson JA, Islam MS, de Leeuw NH, (2018). Cardiff University. 10.17035/d.2018.0060727953.
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space - Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A (2018). Cardiff University. 10.17035/d.2018.0061359778.
Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data - Faulkner C, Plant DF, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0080928584.
Mechanistic study of the hydrazine decomposition on Ir(111) - data - Lu X, Francis S, Motta D, Dimitratos N, Roldan A (2020). Cardiff University. 10.17035/d.2019.0087115515.
Individual adsorption of arsenate and phosphate species on the magnetite Fe₃O₄(001) surface - data - Santos-Carballal D, de Leeuw NH (2021). Cardiff University. 10.17035/d.2019.0081529534.
How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data - Quesne M, de Leeuw NH, Catlow CRA (2021). Cardiff University. 10.17035/d.2021.0128671491.
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.
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.
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.
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.
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.
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.
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.
Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset - Farkas B, Terranova U, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081261776.
AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT - data - Farkas B, de Leeuw NH (2022). Cardiff University. 10.17035/d.2022.0164147661.
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.