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. The postdoc will be responsible for developing and validating DFT models to simulate the atomic-scale structure, stability, and reactivity of reconstructed ND surfaces, including hybrid sp²/sp³ systems and
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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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Fritz Haber Institute of the Max Planck Society, Berlin | Berlin, Berlin | Germany | about 4 hours ago
-ray beamline instrumentation. Experience in simulating X-ray absorption spectra (e.g., Finite Difference Method Near Edge Structure - FDMNES) Experience with density functional theory (DFT) calculations
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physical techniques. Responsibilities and tasks: • In-depth and extensive bibliographic study; • Optimization of the crystal growth process through numerical models; • DFT and DFT+eDMFT studies
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 25 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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project deadlines Desirable criteria BSc/MSc in chemistry Advanced knowledge in the following techniques: UV, IR, metal-ligand affinity, DFT, iron-ligand speciation plots Ability to perform lab supervision
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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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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 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