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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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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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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 3 days ago
tasks # Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies # Application of self-consistent continuum solvation models to account for solvation effects
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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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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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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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) computational simulations to understand both the electronic states of enzyme intermediates and the transitions between them. As a joint studentship, around half of the project will be based in Manchester and half
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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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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of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and