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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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. The first task will be to define a TD-DFT protocol for obtaining accurate gabs and glum values for nearly-isolated (i.e. solvated in apolar media) intrinsically chiral dyes. In a first phase, the PhD student
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of theory, which will greatly facilitate the subsequent benchmarks, especially at the TD-DFT level. Thanks to this, the PhD candidate will perform extensive electronic structure benchmarks considering a wide
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is looking for a PhD Student (f/m/d) - Electrochemical swing adsorption of carbon dioxide. Your tasks Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies
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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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quantum networks, where one bit of information is encoded in the quantum state of a single photon. You will be part of a team of 10-12 people between senior staff, PostDocs and PhD/Master students
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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