Research Datasets (23)
Research Area
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.
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.
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.
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.
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.
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.
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.
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 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.
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.