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to identify and model the most efficient catalytic sites on NDs using advanced Density Functional Theory (DFT) calculations. The project seeks to revolutionize the design of ND-based catalysts by controlling
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performance, yet their atomic-scale origin and role in reactivity remain poorly understood. The project addresses this open problem by integrating high-throughput Density Functional Theory, machine-learning
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programming. Deep knowledge of electronic structure theory and a strong foundational understanding of solid-state physics. Experience with Density Functional Theory (DFT) and a high interest in an academic
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knowledge of electronic structure theory and a strong foundational understanding of solid-state physics. Experience with Density Functional Theory (DFT) and a high interest in an academic career. Strong
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Laboratoire de Chimie Théorique, Sorbonne Université & CNRS | Paris 15, le de France | France | 13 days ago
not yet exist. The project aims to develop new electronic structure methods, in particular within the framework of density functional theory (DFT), based on a variational formulation of QED. The work
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Theory (DFT) calculations can complement the experimental work. You will have access to unique experimental facilities and work within the Cluster of Excellence "Complexity, Topology and Dynamics in
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measurements to identify and characterize these states, with experiments performed as a function of temperature and uniaxial stress. Density Functional Theory (DFT) calculations can complement the experimental
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approaches based on density functional theory (DFT) have been introduced in recent years. A new research theme, "organometallic structures (MOFs)," has been introduced more recently, proposing the use
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of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 12 days ago
functional theory (DFT), including the development and analysis of modern functionals # Solid background in electronic structure theory and quantum chemical methods # Extensive and specialized experience with