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DFT and MD calculations to validate and refine top-ranked molecular candidates. Deliver ranked shortlists and detailed property reports to guide experimental synthesis and testing. Work closely with
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, visit: https://sites.google.com/view/tommaso-giovannini The ideal PhD candidate has: a solid background in theoretical/computational condensed-matter physics or chemistry (MSc in Physics, Chemistry
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resilient. The PhD student will take the lead on the full research programme: designing studies, analysing data, developing models, and co-producing interventions with DfT and other partners. The PhD student
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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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methods and workflows for chemical problems and experience using simulation software Demonstrated experience with various computational chemistry techniques: DFT-, force-field- and/or molecular-dynamics
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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
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in Toulouse: the LNCMI (transport measurements at very high fields), the CEMES (theory, DFT), and the LAAS (epitaxial growth and nanofabrication). Where to apply Website https://emploi.cnrs.fr/Candidat
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. Writing scientific articles. Presenting results at scientific conferences. Where to apply Website https://sede.uam.es/sede/piproyectos Requirements Research FieldBiological sciencesEducation LevelPhD
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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages
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' (http://www.quanthic.org ) within the Institut of Chemistry for Life and Health Sciences at Chimie ParisTech -PSL (Paris, France). This work is financed under the ANR ElectroHIP project. Where to apply