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, tight‑binding) with multiscale simulations to predict experimental observables at interfaces.
• Bridge theory & experiment: Co‑design 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 X‑ray, IR, and Raman; document assumptions; quantify sensitivity and uncertainty.
• Publish reproducible science: Curate FAIR datasets and notebooks; maintain internal docs/how‑to guides; contribute to peer‑reviewed 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:

• Ph.D. in Chemistry, Physics, Materials Science, or a related field.
• Hands-on experience with first-principles or atomistic methods relevant to interfacial systems, including DFT, ab initio MD, enhanced sampling techniques, or tight-binding approaches. Proficiency with major simulation packages such as ASE, Quantum ESPRESSO, VASP, CP2K, or LAMMPS, and their Python interfaces.
• Working knowledge of machine learning techniques in materials or chemical modeling—e.g., graph neural networks, ML interatomic potentials, and uncertainty quantification.
• Strong programming skills in Python (or equivalent), with demonstrated experience in software development.
• Experience applying large language models (LLMs) or autonomous agents to scientific tasks such as code generation, protocol reasoning, or automated experimental planning.
• Proven ability to bridge theory and experiment, particularly in the context of spectroscopy or operando studies.
• Excellent communication and software engineering practices, including proficiency with Git, unit testing, virtual environments, code packaging, and basic CI pipelines.

Notes:

• This is a full-time 2 year, postdoctoral appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. You must have less than 3 years of paid postdoctoral experience. Salary for Postdoctoral positions depends on years of experience post-degree.
• This position is represented by a union for collective bargaining purposes.
• The monthly salary range for this position is $5,562 - $9,136 and is expected to start at $7,716 or above. Postdoctoral positions are paid on a step schedule per union contract and salaries will be predetermined based on postdoctoral step rates. Each step represents one full year of completed post-Ph.D. postdoctoral experience.
• This position may be subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment.
• Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. A REAL ID or other acceptable form of identification is required to access Berkeley Lab sites (for more information click here).

Want to learn more about working at Berkeley Lab? Please visit: careers.lbl.gov

Equal Employment Opportunity Employer: The foundation of Berkeley Lab is our Stewardship Values: Team Science, Service, Trust, Innovation, and Respect; and we strive to build community with these shared values and commitments. Berkeley Lab is an Equal Opportunity Employer. We heartily welcome applications from all who could contribute to the Lab's mission of leading scientific discovery, excellence, and professionalism. In support of our rich global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, protected veteran status, or other protected categories under State and Federal law.

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.