Job Description

The Chemical Sciences and Engineering Division at Argonne National Laboratory invites applications for a regular, full-time AssistantComputational Chemist / Chemical Engineerposition. The successful candidate will lead and contribute to computational research inelectrocatalysisandheterogeneous catalysis, working closely with experimental collaborators to advance fundamental understanding and catalyst design.

This role involves conductingmultiscale modeling,spectroscopy simulations, and the development ofmachine learning methodsandautomated workflowsformulti-fidelity, multiscale, and multiphysics simulations. The research will be closely integrated with corresponding experimental efforts.

Key Responsibilities

• Perform computational studies in electrocatalysis and heterogeneous catalysis

• Develop and apply multiscale modeling approaches to catalytic systems

• Conduct spectroscopy simulations, including techniques such asXANES, EXAFS, and Mössbauer spectroscopy

• Develop and implement machine learning methods and automated workflows for complex catalytic simulations

• Collaborate closely with experimental researchers to interpret results and guide catalyst development

• Contribute to proposal development and funding applications

• Mentor postdoctoral researchers and graduate students

Position Requirements

• Ph.D.inphysical chemistry, inorganic chemistry, computational materials science, chemical engineering, or a related field, along with3–6 years of postdoctoral research experience

• Comprehensive understanding ofquantum mechanicsandcatalysis

• Extensive experience inheterogeneous thermal catalysisandelectrocatalysis, including:

  • catalyst design

  • mechanistic studies

  • microkinetic modeling

  • reactor modeling

• Strong computational expertise in applyingquantum mechanical methodsto determine electronic structure, catalytic properties, and reaction mechanisms

• Demonstrated experience inspectroscopy simulations, includingXANES, EXAFS, and Mössbauer spectroscopy

• Proficiency inPythonand relevant computational platforms

• At least1–2 years of experienceadapting and implementingAI/ML methods in catalysis, including:

  • machine learning interatomic potentials

  • agentic workflows

• Experience inproposal writingandfunding applications

• Experience mentoringpostdoctoral researchersandgraduate students

• Excellentwritten and oral communication skills

• Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork

Preferred Qualifications

• Experience withPGM-free oxygen reduction reaction (ORR) catalysts

• Experience withCO₂ reduction catalysis

RD2: Bachelors and 5+ years of experience, Masters and 3+ years, or PhD and 0+ years, or equivalent

Job Family

Research Development (RD)

Job Profile

Chemistry 2

Worker Type

Regular

Time Type

Full time

The expected hiring range for this position is $94,486.00 - $147,398.94.

Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.

Click here to view Argonne employee benefits!

As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.

Argonne is an equal opportunity employer, and we value diversity in our workforce. As an equal employment opportunity and affirmative action employer, Argonne National Laboratory is committed to a diverse and inclusive workplace that fosters collaborative scientific discovery and innovation. In support of this commitment, Argonne prohibits discrimination or harassment based on an individual's age, ancestry, citizenship status, color, disability, gender, gender identity, genetic information, marital status, national origin, pregnancy, race, religion, sexual orientation, veteran status or any other characteristic protected by law.