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Theory (DFT) calculations can complement the experimental work. You will have access to unique experimental facilities and work within the Cluster of Excellence "Complexity, Topology and Dynamics in
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measurements to identify and characterize these states, with experiments performed as a function of temperature and uniaxial stress. Density Functional Theory (DFT) calculations can complement the experimental
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computational profile acquiring expertise in periodic DFT calculations, neural network potentials, automated reaction-network exploration, and scientific large language model agents, all applied to chemically and
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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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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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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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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
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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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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