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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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the test engineering team on silicon characterization and validation Where to apply Website https://www.imec-int.com/en/work-at-imec/job-opportunities/dft-architect Requirements Research
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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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. The ideal candidate will have a strong background in modeling and simulation of atomic and molecular structures, along with extensive experience in analyzing the electronic and structural properties
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NIST only participates in the February and August reviews. There is a growing need for high-performance materials for various technological applications. To address this need, the NIST-JARVIS (https
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 4 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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) The overall following data and analyses of the different physical effects (orbital vs. Spin contribution) will be accompanied by the development of advanced theory/model/numerical simulations and possibly DFT
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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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, diffraction des rayons X ou spectroscopie Raman serait un atout) - Un intérêt pour les méthodes de simulation atomistique (DFT, dynamique moléculaire ou approches apparentées) - Des compétences en traitement et
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is looking for a PhD Student (f/m/d) - Electrochemical swing adsorption of carbon dioxide. Your tasks Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies