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, ideally molecular dynamics and/or DFT. Scientific programming skills, particularly in Python, are expected. Familiarity with machine learning or generative AI methods applied to materials would be a strong
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Eligibility criteria Skills: • Strong knowledge of theoretical chemistry methods (DFT, MD, ab initio). • Experience with molecular modeling software (e.g., MOLPRO, DeMon2K). • Interest in interdisciplinary
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