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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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scattering with computer modelling such as molecular dynamics simulations and AI-assisted data mining. The new technical capabilities will help bridge the current gap in biocide development, i.e., to link
Searches related to molecular modeling or molecular dynamic simulation
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