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Field
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numerical calculations (DFT...) to achieve the objectives of the project. Develop adequat numerical methods necessary to reach these goals. Study of the Pt/Co/HfO2 interface: - Calculate the thermodynamical
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 8 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
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project deadlines Desirable criteria BSc/MSc in chemistry Advanced knowledge in the following techniques: UV, IR, metal-ligand affinity, DFT, iron-ligand speciation plots Ability to perform lab supervision
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, electronic properties, and spectroscopic response. A major component of the project will focus on coupling DFT calculations with machine learning models to accelerate spectral prediction, identify robust
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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional theory (DFT) is a significant asset to support ongoing
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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Python. The results will be interpreted by comparison with theoretical chemistry calculations in DFT, using software or developed programs. # Optical Activity Spectroscopy • You prepare the chiral
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of attoseconds to femtoseconds. The project will involve working with first principles time dependent density function theory (TD-DFT, as implemented in the Elk code) [1-3]. A background including experience in
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theory (DFT) is a significant asset to support ongoing research in hydrogen production, separation, and catalysis Experience in a research environment Experience with the industry is a plus Strong ability