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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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: Experience in performing simulations using ab-initio computational packages such as VASP, Quantum Espresso or similar packages Experience with computational techniques such as Molecular dynamics and Monte
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Deutsches Zentrum für Luft - und Raumfahrt (DLR) | Koln, Nordrhein Westfalen | Germany | 2 months 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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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