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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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to either first-principles calculations or AI supported database management of high-throughput type calculations/simulations. Basic knowledge of density functional theory (DFT) is beneficial. Strong
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large-scale MD simulations, ideally with LAMMPS, demonstrated via corresponding roles in publications Experience with density functional theory (DFT) calculations, ideally with VASP, demonstrated via
Searches related to density functional theory dft
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