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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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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 8 days ago
No. 24-11388I - Magneto-elasticity of non-cubic materials in spin-lattice dynamic simulations. Activity description: · conduct scientific investigations in two primary research directions: - development
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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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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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-Performance Computing Advanced Know-How in the fields of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional
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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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molecular dynamics (MD), density functional theory (DFT), and quantum mechanics/molecular mechanics (QM/MM) approaches. Planned research activities will also rely on the application and further development
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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