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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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molecular dynamics simulations of its oxidation. The method will then be applied to new systems, therefore less known, with a view to predicting their behavior under oxidation
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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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/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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Council. He or she will gain expertise in multi-scale molecular dynamics simulations, enhanced sampling techniques and application of machine- learning techniques to analyze simulation data, all applied
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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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and applications. Excellent written communication skills, as evidenced in application materials. Preferred Qualifications Experience with molecular dynamics simulations and analyses, cheminformatics
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of Excellences, BioExcel (for biomolecular simulation) and CEEC (for fluid dynamics simulation). We are looking for a researcher to participate in the development of the software GROMACS (a molecular dynamics code
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spectroscopy and molecular dynamics simulations: We develop and apply novel ultrafast spectroscopic methods aimed at uncovering how changes in light, environment and structure switch the function of photoactive
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reported to target different virus (e.g. West Nile Virus) immunogenic epitopes. The WNV epitopes-NP complexes will be addressed within a multiscale approach including all atoms molecular dynamics, ab initio