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, diffraction des rayons X ou spectroscopie Raman serait un atout) - Un intérêt pour les méthodes de simulation atomistique (DFT, dynamique moléculaire ou approches apparentées) - Des compétences en traitement et
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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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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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is looking for a PhD Student (f/m/d) - Electrochemical swing adsorption of carbon dioxide. Your tasks Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies
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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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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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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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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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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
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simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey