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Field
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Doctoral or post-doc position in the simulation of mechano- or tribochemical processes in advanced hydrogen storage materials (metal, complex and organic hydrides) and degradation of contaminants in
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will be the following: Identification of novel hit material through virtual screening and molecular dynamics simulations Chemical synthesis of libraries of potential inhibitors based on hits Performing
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, including for example multislice method, molecular dynamics, atomistic spin dynamics, and others. Group of Jan Rusz offers opportunities to participate in a research network with close collaboration with
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studies within molecular magnetic materials, including synthesis, characterisation and coherent dynamics studies. Who are we looking for? We are looking for candidates within the field(s) of Molecular
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research will involve a combination of quantum and molecular dynamics simulations as well as electronic structure calculations with some similarities to earlier work on charge and excitation energy
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important for the virus’s life cycle. Using mainly native mass spectrometry, ion mobility, imaging with X-ray free electron lasers, and molecular dynamics simulations, viral particles with be interrogated in
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will use numerical quantum mechanics, molecular dynamics and extended time scale techniques. The project will utilise high performance computing (HPC) systems at Loughborough and nationally
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simulations techniques such as molecular dynamics and/or Monte Carlo simulations. The project will initially be expected to focus on diffusion and solubility of gases in model polymers, though other material
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/electrolyte interface for organic (in the case of calcium and magnesium) or aqueous (in the case of zinc) electrolytes using classical molecular dynamics under the effect of an applied field [2] (as it is done
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molecular modeling techniques to study protein-ligand interactions. The Carlsson group uses structure-based methods (e.g., molecular docking and molecular dynamics simulations) to understand protein function