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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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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