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computational simulations in the area of density functional theory (DFT). The role will focus on understanding and predicting the properties of novel functional materials, including surfaces and interfaces
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). Hands-on experience with computational materials methods (e.g., DFT, molecular dynamics, phase-field simulations). Proficiency in Python, TensorFlow/PyTorch, and scientific computing. Experience in
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chemistry, conducting simulations, collaborating with experimentalists, and publishing in reputable journals. Key Responsibilities: Conduct research related to machine learning theoretical energy chemistry
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) to simulate and optimize material properties, reaction pathways, and ammonia decomposition mechanisms. Synthesize and characterize catalytic materials using advanced techniques, including XRD, Raman