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solving Maxwell’s equations – strong foundations in quantum electrodynamics (QED) are a significant bonus. The role of the researcher will focus on developing ab initio theory and developing software
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fine structure), development of data-analysis approaches and computer software for simultaneous structural refinements using multiple types of data combined with ab initio theoretical modeling of
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Department brings together diverse methodological and applied expertise in quantum chemistry, non-adiabatic quantum dynamics, and classical and ab initio molecular dynamics. Its core mission is to
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on advanced oxide materials and their structural characterization. We are especially looking for a candidate with experience in ab initio TEM simulations and expertise in the use of abTEM or similar
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computational modeling of complex systems at various scales, for example using ab initio electronic structure methods like density-functional theory, developing interatomic potentials with various
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explored as a potential advanced technology for this area. The activity includes the ab initio modeling of reaction mechanisms, the design of functional coatings with high adhesion and durability, the
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cruciale pour prédire les diagrammes de phases et alimenter les bases de données CALPHAD. Les méthodes ab initio, couplées à des techniques d'intégration thermodynamique, permettent d'accéder directement
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Collaborate worldwide to identify new candidate materials, perform ab initio calculations and complement our results with additional experimental techniques Build out additional in-house experimental
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Collaborate worldwide to identify new candidate materials, perform ab initio calculations and complement our results with additional experimental techniques Build out additional in-house experimental
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Chemistry at the Faculty of Chemistry aims at understanding chemical phenomena using contemporary computational and theoretical methods. We employ and extend ab initio quantum chemistry to understand and