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of materials under pressure, with a view to identifying and formalizing rules and concepts; - Applying the DFT/MLIP “Crystal Structure Prediction CSP” methodology to various issues addressed by the research
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quantum chemistry (DFT) and control engineering. PhD position in chemical reaction engineering (Kinetic modeling & thermal runaway) Supervisors: Sébastien Leveneur (sebastien.leveneur@ircelyon.univ-lyon1.fr
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motivated to acquire new skills. Candidates must be fluent in English and/or French with scientific writing skills. The doctoral contract will take place at the CRISMAT laboratory (https://crismat.cnrs.fr
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, electronic properties, and spectroscopic response. A major component of the project will focus on coupling DFT calculations with machine learning models to accelerate spectral prediction, identify robust
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Programme? Horizon Europe Is the Job related to staff position within a Research Infrastructure? No Offer Description The PhD study will be conducted at the European Membrane Institute (Institut Européen des
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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criteria The candidate should hold a PhD in computational chemistry, materials science, or a closely related field, with strong experience in DFT calculations (preferably periodic systems) and familiarity
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of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and
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gas analysis, a GC/MS, and an HPLC/MS. DFT calculations will be performed using annual allocations on national high-performance computing centers. More details here: https://iramis.cea.fr/en/nimbe/lcmce
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diffractometer, a GC for common gas analysis, a GC/MS, and an HPLC/MS. DFT calculations will be performed using annual allocations on national high-performance computing centers. More details here: https