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Quantifying electronic and geometric effects on the activity of platinum cata...
<div> <div>DFT calculations were carried out using the CP2K and Quantum ESPRESSO packages to study the structural, electronic, and catalytic properties of platinum... -
Replication Data for: Modelling the collision kernel of fractal nanoparticle ...
This data set contains the software and the simulation setups to reproduce the results shown in the related journal paper. The respective 'README.md' files provide further... -
Engineering PdAu/CeO2 alloy/oxide interfaces for selective methane-to-methano...
<p>The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of... -
Data-driven simulation and characterisation of gold nanoparticles melting
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory... -
Replication Data for: Collision frequencies across collision regimes in two-c...
This dataset contains all the solvers and case setups to generate the results used in the paper. More information is available in the README files of the corresponding... -
Replication Data for: Modelling collision frequencies and predicting bi-varia...
This dataset contains all the solvers and case setups to generate the results used in the paper. More information is available in the README files of the corresponding... -
Replication Data for: The collision kernel of nanoparticles in homogeneous is...
This data set contains the software and the simulation setups to reproduce the results shown in the related journal paper. The respective 'README.md' files provide further... -
Script to calculate turbulence-enhanced Brownian coagulation rate coefficient...
This dataset contains a script to calculate collision rate coefficients between nanoparticles under the joint influence of Brownian diffusion and turbulent advection.... -
INS Determination of the Surface Properties of Nanoparticle Pollutants
Metal oxide nanoparticles are a form of pollution generated by a number of industrial procedures, and there is evidence that this class of nanoparticle can have a detrimental...
