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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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: Skills and experience in numerical methods and programming (knowledge of FORTRAN or Python) Knowledge of molecular scattering theory and line shape models Excellent problem-solving and communication skills
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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and
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methods and workflows for chemical problems and experience using simulation software Demonstrated experience with various computational chemistry techniques: DFT-, force-field- and/or molecular-dynamics
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Sorbonne Université SIS (Sciences, Ingénierie, Santé) | Paris 15, le de France | France | 10 days ago
dynamics simulations of biomolecules in solution – using models of about 100 000 atoms – that provide a data set to train stochastic low-dimensional models (Langevin equations), based on diffusion on a
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molecular dynamic calculations) will be needed to develop these types of models. Some of the complex material systems of interest are metallic glasses, nanocrystalline metals, hydrogen storage materials
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the mechanical behavior of these materials at the nanoscale. Subsequently, a molecular dynamics model will be developed to simulate the matrix–nanotube interaction, analyzing the effects of adhesion, orientation
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that contribute to the development and maintenance of these conditions. These projects will use a variety of molecular, cellular and systems level techniques to study somatosensory circuits in rodent models and