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nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics
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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages
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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and
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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
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to compute the predicted ZTs via first principles calculations. - Computer simulations: ML + DFT - Scripting (Python) - Analysis of the results + writing publications - The position is part of an ANR-DFG
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and graduate levels (minimum grade of 16 out of 20). Good oral and written English communication skills are required. Experience in computational modeling (DFT and ab initio) with benchmarking
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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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. The ideal candidate will have a strong background in modeling and simulation of atomic and molecular structures, along with extensive experience in analyzing the electronic and structural properties
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simulations and large-scale DFT calculations at finite temperature using the Special Displacement Method (SDM) and its anharmonic extension (ASDM). Model polymorphous structures beyond the standard monomorphous
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heat transport at the nanoscale. Couple BTE-based models with information from atomistic simulations DFT of advanced materials and thermal interfaces. Investigate phonon scattering, thermal conductivity