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Is the Job related to staff position within a Research Infrastructure? No Offer Description CIC energiGUNE is looking for a Postdoctoral Researcher to join the Atomistic & Molecular Modelling
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. Developing workflows and machine learning algorithms to accelerate catalyst design (optional). Group: Atomistic & Molecular Modelling for Catalysis Group Requirements Specific Requirements PhD in Chemistry
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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-principles and atomistic simulations with machine-learned interatomic potentials to: Model reaction pathways on metal-oxide surface, including adsorption, reactions and diffusion steps. Construct atomistic
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, are needed. Specific expertise can focus on modelling of e.g., polymer, biomolecular systems, or colloidal systems. We work at both atomistic and coarse-grained modelling levels and appreciate multiscale
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samples for the study. Further development will be granted by the dialog with advanced atomistic simulations (ab initio and tight-binding) carried out in the laboratory and the lively context offered by
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broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted
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deformation in situ. Nat. Mater. 23, 20–22 (2024) [2] Erbi, M. et al., Tuning elastic properties of metallic nanoparticles by shape controlling: From atomistic to continuous models, Small, 2302116 (2023) [3
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-scale materials simulations Experience developing and applying machine-learning surrogates for atomistic simulations Excellent verbal and written communication skills Strong collaborative skills and the
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, high-performance computing (HPC), and computational sciences. Major Duties/Responsibilities: Participate in: (1) design and implementation of scalable DL algorithms for atomistic materials modeling