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have expertise and experience in executing density functional theory (DFT) calculations, microkinetic modeling, kinetic Monte Carlo simulations, and Machine learning methods. Minimum Qualifications: Must
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to apply. We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular dynamics, and materials chemistry. Strong
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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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paramagnetic compounds, modelling organometallic mechanisms, as well as basic density functional theory, is desired, but not essential. Excellent communication skills and experience of writing up research
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the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing
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tariff scheme (TV-L Brandenburg), salary group E 13. The full-time position for the Postdoc has a weekly working time of 40 hours (100%). It can also be filled on a part-time basis. The position will be
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-vis and EPR spectroscopies, magnetometry, cyclic voltammetry). Some experience in characterising paramagnetic compounds, modelling organometallic mechanisms, as well as basic density functional theory
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, electrocatalysis, sustainable energy, and machine learning. We develop and apply electronic structure theory, i.e., density functional theory and correlated wavefunction theory, to design heterogeneous catalysts
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described below. Research efforts will include application of density functional theory (e.g. QE, VASP, WIEN2K) and post-processing packages (e.g. ShengBTE, phono3py, Wannier90) packages to describe various
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, heterogeneous catalysis, electrocatalysis, sustainable energy, and machine learning. We develop and apply electronic structure theory, i.e., density functional theory and correlated wavefunction theory, to design