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particular classical and/or quantum atomistic simulations, continuum simulations) of optical (linear and/or nonlinear) and plasmonic properties in solid-state systems, with particular reference to doped
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modifications induced by different types of laser in AZO layers, but also with a postdoc in charge of atomistic simulations. Where to apply Website https://emploi.cnrs.fr/Offres/Doctorant/UMR125-MATBAL-003
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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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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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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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mechanisms governing their catalytic activity remain poorly understood. Their structural heterogeneity and chemical complexity make accurate atomistic modeling particularly challenging.[1] Recent advances in
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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
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improving the simulation methods developed in the laboratory. Previous work has made it possible to qualitatively identify the optimal growth conditions. Nevertheless, so-called ‘classical’ atomic-scale
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. The objective of this PhD project is to use high pressure to obtain new polymorphic forms of poorly soluble APIs, combining experimental investigations and atomistic simulations. Two experimental approaches will