Location: Lemont, IL
Cap-Exempt H-1B Position — No lottery required
We are seeking a highly motivated and creative Postdoctoral Researcher to join the X-ray Science Division (XSD) at Argonne National Laboratory. The successful candidate will develop an AI-enabled platform for X-ray absorption spectroscopy by integrating LLMs, scientific machine learning, physics-aware workflows, and strong computational chemistry/electronic-structure expertise. The researcher will work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery. The appointment is expected to last two years and the contract is extended yearly. **Position Requirements** - A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics, computational science, computer science, engineering, or a related field. - Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. - Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K, ABINIT, GPAW, Gaussian, ORCA, Q-Chem, or related packages. - Strong materials science or chemistry domain knowledge, such as bonding, defects, catalysis, batteries, solid-state chemistry, molecular systems, or related materials classes. - Strong Python skills and familiarity with LLM APIs, agent frameworks , PyTorch, and the Python scientific stack (e.g., numpy, pandas, scikit-learn). Passion for front-end development and web-based applications, back-end services and API design (e.g., FastAPI, Flask), and deploying applications in local or cloud environments. - Experience with complex scientific datasets and reproducible analysis or simulation workflows. - Effective written and oral communications skills. - Demonstrated ability to work both independently and collaboratively in a multidisciplinary environment. - Commitment to Argonne's Core Values: Impact, Safety, Respect, Integrity, and Te