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electrocatalysis to contribute to the externally funded GETCO2 projects and collaborate with experimental researchers. Your key responsibilities will be to: perform first-principles/DFT studies of electrocatalytic
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functional theory (DFT) calculations of NMR parameters, powder X-ray diffraction, and other complementary analytical techniques. The postdoctoral researcher will be responsible for planning and conducting
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error estimate, and a full record of how it was computed. Build and scale MLIP/MD/DFT workflows (e.g., atomate2, MACE/CHGNet/UMA-class potentials) to hundreds of compositions on HPC. Validate predictions
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Responsibilities Theory Quantum transport modeling using NEGF; first-principles materials and interface calculations using DFT (VASP, Quantum ESPRESSO, or equivalent). Atomistic spin dynamics
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. An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT
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; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills
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structure-chemistry-property discovery in magnetic solids and validate them against multi-modal experimental measurements Perform high-throughput first-principles electronic structure calculations (e.g. DFT
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structure methods, including DFT or related approaches. • Excellent programming and data analysis skills. • Track record in leading the writing up of research articles for publication. • Excellent
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field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on experience
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well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators