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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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functional theory (DFT) is used to simulate the adsorption properties of the identified MOFs. To date, some studies have already demonstrated this feasibility for the adsorption of toxic molecules, but
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of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional theory (DFT) is a significant asset to support ongoing
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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
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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