Computational chemistry
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- Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations - data - Faulkner C, de Leeuw NH (2021). Cardiff University. 10.17035/d.2021.0132083584. Computational chemistry Molecular dynamics Lipids Membrane biophysics
- Quantum Chemical Molecular Dynamics and Metadynamics Simulation of Aluminium Binding to Amyloid-Beta and Related Peptides - data - Platts J (2019). Cardiff University. 10.5281/zenodo.3264898. Computational chemistry Molecular dynamics
- Tautomerization of Phenol at the External Lewis Acid Sites of Sc-, Fe- and Ga-substituted Zeolite MFI - Hernandez-Tamargo C, Roldan A, de Leeuw NH (2017). Cardiff University. 10.17035/d.2017.0031746452. Zeolites Catalyst Surface Reactivity Computational chemistry Heterogeneous Catalysis
- The mechanism and role of hydrogen in the functionalisation of carboxylic acid-protected cobalt nanoparticles - data - Farkas B, Terranova U, de Leeuw NH (2020). Cardiff University. 10.17035/d.2020.0121356877. Materials Sciences Computational chemistry Molecular modelling
