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-41 https://doi.org/10.1016/j.psep.2020.07.017 🎓 What you will gain • Strong expertise in advanced kinetic modeling • Hands-on experience with calorimetric instrumentation • Exposure to DFT and AI
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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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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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, 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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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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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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electrocatalysts. Main 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
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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