Postdoctoral Fellow, Digital Chemistry and Spectroscopy

Lawrence Berkeley National Laboratory's ( LBNL ) Chemical Sciences Division is seeking a Postdoctoral Fellow in Digital Chemistry and Spectroscopy .

This exciting opportunity focuses on the digitalization of cutting-edge theoretical and experimental chemistry protocols to better understand reactivity at energy-relevant interfacial systems , such as photo-, electro- catalysis and batteries . A central objective will be the development and application of a digital twin approach, aimed at bridging the gap between theoretical predictions, data interpretation, and experimental / spectroscopic observations.

What You Will Do :

• Design & advance digital twins : Integrate electronic structure (e.g., DFT, ab initio MD, tightbinding) with multiscale simulations to predict experimental observables at interfaces.
• Bridge theory & experiment : Codesign validation experiments with experimentalists; iterate models using feedback from new measurements.
• Automate the workflow : Build Python workflows for simulation and data processing, including HPC job orchestration with LLMs / agentic AI .
• Make spectroscopy actionable : Implement / benchmark modules for Xray, IR, and Raman ; document assumptions; quantify sensitivity and uncertainty .
• Publish reproducible science : Curate FAIR datasets and notebooks; maintain internal docs / howto guides; contribute to peerreviewed publications and technical reports.
• Collaborate & mentor : Work in a multidisciplinary team with theorists and experimentalists; mentor interns and junior researchers .
• Champion safety & cybersecurity in all collaborative and computational activities.

What is Required :

Notes :

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Berkeley Lab is a University of California employer. It is the policy of the University of California to undertake affirmative action and anti-discrimination efforts, consistent with its obligations as a Federal and State contractor.

Misconduct Disclosure Requirement : As a condition of employment, the finalist will be required to disclose if they are subject to any final administrative or judicial decisions within the last seven years determining that they committed any misconduct, are currently being investigated for misconduct, left a position during an investigation for alleged misconduct, or have filed an appeal with a previous employer.