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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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carry out analyses using vibrational/electronic static and transient spectroscopy • You conduct DFT calculations # Organic synthesis • You synthesize substrates • Based on our
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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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of Prof. Georg Madsen, with regular shorter research stays at Aarhus University. The project combines density functional theory (DFT), machine-learned force fields and atomistic simulations to uncover how
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will elucidate how silicon disrupts copper wetting and diffusion. A central aspect of this project is the development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential
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development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential (MLIP) for the multi-component steel system of interest. Ultimately, this simulation-driven framework will allow
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, please contact Duy Le at [email protected]. Responsibilities: The Postdoctoral Associate’s Responsibilities include but are not limited to: Performing computational modeling using DFT, GC-DFT, MD (AIMD