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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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interpret the ageing results obtained from the experiments as well as to identify potential new ageing markers. Computational chemical modelling which also called Molecular Dynamic (MD) simulation is becoming
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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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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
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focuses on using molecular modeling techniques to study protein-ligand interactions. The Carlsson group uses structure-based methods (e.g., molecular docking and molecular dynamics simulations
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parameterized for these functionalized and solvated quantum dots. The tools developed will first be used in molecular dynamics simulations to determine molecular descriptors making it possible to understand
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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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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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gap are to be described with molecular dynamics simulation methods and coupled to a global fluid mechanics simulation. Furthermore, the obtained pressure distribution in the lubrication gap leads
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molecular simulations, which must characterize the DNA aptamers; their bonding with the electrodes and redox molecules; their dynamical fluctuation trajectory in solution, under realistic conditions; the