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simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python, MATLAB, Bash) You will be motivated
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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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skills is required: protein-ligand docking, DFT of organometallic complexes, machine learning or AI applied to chemistry or drug discovery, self-driving labs. Desired Qualifications* Experience in wet lab
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apply approximation methods for interpolating electronic/phononic/thermodynamic properties of disordered crystal materials. Design and implement high-throughput density functional theory (DFT) workflows
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reactors/autoclaves Experience with borrowing‑hydrogen (hydrogen autotransfer) reactions Familiarity with microkinetic modelling and computational chemistry (e.g. DFT) applied to catalysis Experience in