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from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
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al. 2019] and point-force Lagrangian models, with advanced post-processings [Vegad2024]. This work will be carried out with the YALES2 high-performance platform. Where to apply Website https
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mesocentre) and the national supercomputing centres where the climate simulations will be carried out (such as the CEA's TGCC). The GEOSIC project includes funding for travel and other expenses during
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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combined approach using numerical modeling and environmental metrology Key words: simulation, modeling, partial differential equations, hydraulics, inverse problem, sediment transport, peri-urban catchment
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program Metavers, this project aims at conducting a theoretical study by numerical simulation of an ensemble of electrophilic aromatic substitution reactions activated by superacids, which will also be
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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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student will join the various regional and national scientific networks in which their supervisors are involved (ITI QMat and HiFunMat, IRN Nanoalloys, GDR Plasmonique Active, post-GDR Or-nano network), and
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evaluation of modal-decomposition techniques applied to data from high-fidelity numerical simulations of landing-gear aeroacoustics. The researcher will develop and implement modal-decomposition methods using
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during sintering (temperature and current fields, resulting stresses, etc.). These fields will then be used as input conditions for Molecular Dynamics simulations in order to observe in situ atomic‑scale