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Computational Modeling Simulation Phd Jobs in Illinois

micro1 AI

Computational Biologist - AI Reviewer

Peoria, IL · On-site +1

$90 - $120/hr

Your work will shape how models learn, reason, and perform through high-quality, real-world input ... Preferred Qualifications * Advanced degree (PhD, PharmD, or MSc) in computational biology ...

Biohub

Computational Biologist

Chicago, IL · On-site

$130K - $163K/yr

Biohub is the first large-scale initiative bringing frontier AI models, massive compute, and ... PhD in bioinformatics, computer science, statistics, computational biology, biomedical engineering ...

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Computational Modeling Simulation Phd information

What is the difference between Computational Modeling Simulation Phd vs Computational Scientist?

AspectComputational Modeling Simulation PhdComputational Scientist
Required CredentialsPhD in computational sciences, engineering, or related fieldMaster's or PhD in computational or related fields
Work EnvironmentResearch labs, academia, industry R&DResearch institutions, tech companies, industry R&D
Industry UsageDeveloping models, simulations, and algorithms for complex systemsApplying computational methods to solve scientific or engineering problems

Both roles involve advanced computational skills and research experience, but the Computational Modeling Simulation Phd typically focuses on developing and validating models through extensive research, while a Computational Scientist applies these methods to practical problems across various industries.

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Infographic showing various Computational Modeling Simulation Phd job openings in Illinois as of August 2026, with employment types broken down into 86% Full Time, 11% Part Time, and 3% Contract. Highlights an 84% Physical, 4% Hybrid, and 12% Remote job distribution.

Assistant Computational Chemist / Chemical Engineer - Catalysis

Argonne National Laboratory

Lemont, IL

$94K - $147K/yr

Full-time

Re-posted 15 days ago

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 Mossbauer 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 Mossbauer 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 withCO 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 timeThe 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 employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.

All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

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