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experience with DFT codes will be very highly valued. • Knowledge of chemical reactions and how to model them through computer simulations is highly valued. • Knowledge of classical molecular dynamics
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by metal nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory
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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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catalysts relevant to sustainable energy technologies. The research makes extensive use of the LUMI supercomputer, enabling large-scale simulations of complex electrochemical reactions under realistic
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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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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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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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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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. 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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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as