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to understand catalytic processes at the molecular scale. This is a multi-year appointment that is renewable beyond the first year based on performance. Key Responsibilities: Performing ab initio calculations
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Deutsches Zentrum für Luft - und Raumfahrt (DLR) | Koln, Nordrhein Westfalen | Germany | about 1 month ago
hence the functionality in dense molecular liquids. Ab initio calculations allow the identification of such structures essentially from first principles. In the case of water some of these features
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degrees of freedom. COSMOS is a collaboration of 6 UK universities. In Leeds we will focus on implementation of ab initio Multiple Cloning method and other techniques developed here in the QUANTICS code. We
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around the topic. good understanding of chemistry solid skills and knowledge of density functional modeling with common ab initio codes such as Quantum Espresso or VASP. knowledge of semi-empirical codes
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around the topic. good understanding of chemistry solid skills and knowledge of density functional modeling with common ab initio codes such as Quantum Espresso or VASP. knowledge of semi-empirical codes
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Computational (DFT/ab initio) studies of chemical reactions involving CO2 Development of relativistic DFT methods for molecules or solids The exact topic for the PhD research will be agreed upon in dialogue with