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of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic programming (Python, MATLAB) and the use of Linux/HPC systems
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(at least 15 ECTS credits). Practical experience of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic
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credits). Practical experience of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic programming (Python
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or more of DFT, molecular dynamics, multiscale/materials modelling, or machine learning for the sciences including, Bayesian methods, uncertainty quantification, scientific AI workflows, automated discovery
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simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and