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and policy concepts, and co-producing interventions with DfT and other partners. The PhD student will be based at the University of Birmingham and supervised by Professor Russell Beale and Dr Renate
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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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magnets, unconventional magnetic systems, and topological materials. The candidate will develop and apply advanced computational techniques, including (TD)DFT and post-DFT analyses, alongside spin dynamics
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objectives ii, iii, and iv and will therefore apply a large panel of excited-state methods (TD-DFT, ADC(n), CCn, CAS-PT2, etc.) both to define reference values and to benchmark lower-order methods. In more
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characterization of organometallic complexes Evaluation of catalytic activity in hydrogenation reactions Mechanistic investigations using NMR, IR spectroscopy, kinetic studies, and DFT calculations The project
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mechanisms in porous liquids. Density Functional Theory (DFT) calculations will allow analysis of specific interactions between gas molecules and POSS cages. **Scientific Environment** The PhD will be carried
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simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT