Computational chemistry
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- Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data - Faulkner C, Santos-Carballal D, Plant DF, et al. (2020). Cardiff University. 10.17035/d.2020.0092362446. Molecular dynamics Computational chemistry Lipid Bilayers
- AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT - data - Farkas B, de Leeuw NH (2022). Cardiff University. 10.17035/d.2022.0164147661. Computational chemistry
- Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset - Farkas B, Terranova U, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081261776. Computational chemistry Materials Sciences Molecular modelling
- 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. Computational chemistry Green Catalytic Technologies
- 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, et al. (2019). Cardiff University. 10.17035/d.2019.0086840493. Cathodes Electrode Fuel cell engineering Fuel cell electrodes Fuel Cells - Solid Oxide Electronic Properties Ionic conductivity Perovskites Computational chemistry Materials Sciences