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Field
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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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computational simulations and collaborate with experimentalists Publish research papers in reputable journals and give talks on international conferences Project updates to principal investigator Assist in
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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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-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 | 26 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 Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python, MATLAB, Bash) You will be motivated
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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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Theory (DFT) calculations using established codes (e.g., VASP, FHI-aims). Demonstrated experience with traditional methods for modeling atomic site disorder, such as special quasi-random structures (SQS