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-convergence effects on thermoelectric transport (Seebeck coefficient, conductivity, ZT) and to model gas adsorption effects (NH₃, CO, CO₂) relevant to next-generation 2D gas sensors. You will manage large-scale
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the developed E(3)-equivariant AI framework to quantify band-convergence effects on thermoelectric transport (Seebeck coefficient, conductivity, ZT) and to model gas adsorption effects (NH₃, CO, CO₂) relevant
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, including testing these against the reference method (DFT) for properties such as adsorption, diffusion and reaction energies. Furthermore, we aim to answer the following questions: How can various small
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