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at the University of Rouen Normandie is seeking a motivated PhD candidate for the CRONOSS project, which aims to revolutionize crystallization control by combining in silico simulations with experimental validation
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how nanoparticles prefer to attach to each other. The machine-learning models will be validated against detailed atomistic simulations and compared with experimental results on self-assembly. Ultimately
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prediction? You will join the project “From Toy to Cloud Modelling: Leveraging Molecular Simulations to Improve Atmospheric Models of Ice Nucleation” (NERC APP25329). The project is developing physically
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on github . [1] L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 20 days ago
of spin–lattice models tailored to specific classes of magnetic materials, - validation of the developed models using representative systems through atomistic simulations and spin‑dynamics calculations
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remain poorly understood. Their structural heterogeneity and chemical complexity make accurate atomistic modeling particularly challenging. Recent advances in machine learning approaches provide a powerful
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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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substrate effects using a combination of TB-SMA and Tersoff potentials. Perform atomistic simulations (molecular dynamics and Monte Carlo) to generate diverse and realistic structural configurations
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-scale atomistic spin simulations to evaluate energetics, thermal stability, non-linear dynamics and stochastic response, and to propose materials engineering routes (composition, doping or strain
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment