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Contribute to the preparation of scientific and technical reports. Develop and apply methodologies based on Density Functional Theory (DFT) to complex systems. Support simulation tasks and results analysis
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, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field. Strong background in modelling (electro)catalytic processes using periodic density functional theory (DFT) is
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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? Information We are seeking a motivated postdoctoral researcher to develop computational frameworks that integrate quantum-mechanical simulations (DFT, many-body methods) with modern machine learning approaches
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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FTIR, EPR, XPS, Raman) and DFT-based electronic structure analysis (in collaboration) to elucidate structure–activity relationships. Analyze reaction products, selectivity, and mass balance for both
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of these ESIPT/TADF assemblies and of some model reference compounds. Most calculations will be conducted using DFT and TDA-DFT methods via the ORCA 5.0 software, which allows for evaluating spin-orbit coupling
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correlations. This study will be conducted in collaboration with specialists in microscopy, RX and optical methods, and modeling (DFT/molecular dynamics). - Modeling the NMR parameters of selected lithium
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that integrate quantum-mechanical simulations (DFT, many-body methods) with modern machine learning approaches. Your goal will be to design and understand advanced optoelectronic materials — such as halide
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‑chemical calculations on organic small molecules and π‑conjugated systems. • Conduct periodic DFT simulations to explore electronic band structures and transport. • Analyse charge transport, thermoelectric