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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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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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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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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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, combining theoretical (DFT modeling) and experimental approaches. - Study of reaction mechanisms: Identify key intermediates and reaction pathways that promote the formation of C–C bonds, using in situ
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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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of materials science, combining ab initio density-functional theory (DFT) calculations with novel ML methods. You will develop ML-assisted computational screening methods, building highly accurate models
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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
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by metal nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory