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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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, UV-vis, FL…etc.) is essential. The preferred candidate will have a deep understanding of the chemistry of the main-group elements. Experience with DFT or quantum-chemical calculations is also preferred
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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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Computational Cost by Machine Learning and DFT-Based Data, Journal of Chemical Theory and Computation, 2024, 20 (16), 7287–7299. Funding category: Contrat doctoral PHD Country: France Where to apply Website https
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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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support for our students and staff. The purpose of this role is: The Design, Fabrication and Testing Platform (DFT) builds upon the innovative, creative, practical and research capabilities of our
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment
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theory (DFT) is a significant asset to support ongoing research in hydrogen production, separation, and catalysis Experience in a research environment Experience with the industry is a plus Strong ability
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic