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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and
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://degradationproject.com/ ) and NEXGENNa (http://nexgenna.org/ ) projects and participation in regular relevant FI meetings. Applicants should hold (or be about to obtain) a PhD in Chemistry, Materials Science, or a closely
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://degradationproject.com/ ) and NEXGENNa (http://nexgenna.org/ ) projects and participation in regular relevant FI meetings. Applicants should hold (or be about to obtain) a PhD in Chemistry, Materials Science, or a closely
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CFD methods DFT and Molecular modelling linked to CCUS Strong analytical and problem-solving skills, with an ability to interpret and analyze simulation and/or experimental results. Ability to work in
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between catalysts and reactants. Write scientific reports and research articles and participate in conferences. Candidate Profile PhD degree in Chemical Engineering, Materials Science, or a related field
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Max Planck Institute for the Structure and Dynamics of Matter, Hamburg | Hamburg, Hamburg | Germany | about 1 month ago
develop state-of-the-art theoretical and computational methods to model strong light–matter coupling in and out of equilibrium, across gaseous, liquid, and solid-state systems. Key responsibilities The PhD
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-scale research facilities, such as synchrotrons, for EXAFS and high-pressure XPS measurements. We also work in close partnership with the CatTheory group, using DFT-calculations and microkinetic modelling
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deposition (ALD). The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms
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institution and they are allocated through recurrent internal calls). Preparation of scientific reports, journal articles and software documentation. Requirements: PhD in Physics, Materials Science, Chemistry
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techniques. The research will integrate ab initio-based modeling and DFT calculations with experimental data to enhance the understanding and optimization of the proposed materials as sorbents or possible