Computational chemistry
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- Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides - Mutter ST, Platts JA (2017). Cardiff University. 10.17035/d.2017.0033336918. Science and Engineering using HPC Amyloid fibrils Amyloids Computational chemistry
- 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. Catalyst Surface Reactivity Computational chemistry Materials Sciences
- CO₂ interaction with the violarite FeNi₂S₄{001} and {111} surfaces - Posada-Pérez S, Santos-Carballal D, Terranova U, et al. (2018). Cardiff University. 10.17035/d.2018.0046360243. Catalyst Surface Reactivity Computational chemistry Materials sciences Spin Polarised Systems
- Copper oxide for potential photovoltaic application - density functional theory simulation datasets - Živković A, Roldan A, de Leeuw NH (2018). Cardiff University. 10.17035/d.2017.0043151204. Computational chemistry Photovoltaic Materials Semiconductor Electronic Structure
- Effect of coverage on the magnetic properties of -COOH,-SH, and -NH2 ligand-protected cobalt nanoparticles - data - Farkas B, de Leeuw NH (2021). Cardiff University. 10.17035/d.2021.0129122354. Computational chemistry