Computational chemistry - Porth Ymchwil - Ffurfwedd Safonol Converis

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Rhestr o feysydd » Computational chemistry

Computational chemistry

Meysydd Ymchwil Caerdydd»Gwyddorau Ffisegol a Pheirianneg»Tools technologies and methods»Tools for the biosciences

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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

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

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

Computational insights into the photovoltaic potential of zinc diphosphides - dataset - Živković A, Farkaš B, Dzade NY, et al. (2018). Cardiff University. 10.17035/d.2018.0054381131. Computational chemistry Materials Sciences Quantum mechanics Photovoltaic Devices Photovoltaic Materials

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, et al. (2020). Cardiff University. 10.17035/d.2020.0112140691. Photocatalysis Computational chemistry

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