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Full Time Computational Chemistry Jobs (NOW HIRING)

The Pennsylvania State University

... of computational and theoretical chemistry. Research will involve the modeling of molecular ... BENEFITS Penn State provides a competitive benefits package for full-time employees designed to ...

Virginia Tech

Postdoctoral Associate

Blacksburg, VA · On-site

... multiple full-time Postdoctoral Associates to develop agentic AI systems for computational ... D. in Chemistry, Chemical Engineering, Materials Science, Physics, Computer Science, or a related ...

Mat3ra

Community Evangelist

San Francisco, CA · On-site

$100K - $140K/yr

This is a full-time permanent position. Responsibilities * planning and organizing marketing ... MS or PhD in Engineering, Computational Chemistry, Computational Biology, Computer Science or ...

Mat3ra

Community Evangelist

San Francisco, CA · On-site +1

$100K - $140K/yr

This is a full-time permanent position. Responsibilities * planning and organizing marketing ... MS or PhD in Engineering, Computational Chemistry, Computational Biology, Computer Science or ...

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How much do full time computational chemistry jobs pay per hour?

As of Aug 9, 2026, the average hourly pay for full time computational chemistry in the United States is $22.26, according to ZipRecruiter salary data. Most workers in this role earn between $18.27 and $24.52 per hour, depending on experience, location, and employer.

What is the difference between Full Time Computational Chemistry vs Computational Chemist?

AspectFull Time Computational ChemistryComputational Chemist
CredentialsBachelor's/Master's/PhD in Chemistry, Chemistry, or related fieldsBachelor's/Master's/PhD in Chemistry, Chemistry, or related fields
Work EnvironmentResearch labs, pharmaceutical companies, academiaResearch labs, pharmaceutical companies, academia
Industry UsageCommonly used term for employment status in industryJob title for professionals performing computational chemistry tasks
Search IntentLooking for full-time computational chemistry jobsSearching for roles as a computational chemist

Full Time Computational Chemistry refers to the employment status or job type, indicating a full-time position in the field. A Computational Chemist is a professional role or job title for individuals performing computational chemistry tasks. While related, the former emphasizes employment type, and the latter describes the job function.

More about Full Time Computational Chemistry jobs
What cities are hiring for Full Time Computational Chemistry jobs? Cities with the most Full Time Computational Chemistry job openings:
What are the most commonly searched types of Computational Chemistry jobs? The most popular types of Computational Chemistry jobs are:
What states have the most Full Time Computational Chemistry jobs? States with the most job openings for Full Time Computational Chemistry jobs include:
What job categories do people searching Full Time Computational Chemistry jobs look for? The top searched job categories for Full Time Computational Chemistry jobs are:
Full Time Computational Chemistry jobs near you
Infographic showing various Full Time Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% Internship, 70% Full Time, 24% Part Time, 1% Temporary, and 4% Contract. Highlights an 83% Physical, 1% Hybrid, and 16% Remote job distribution, with an average salary of $46,292 per year, or $22.3 per hour.

Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science

Argonne National Laboratory

Lemont, IL • On-site

$72K - $121K/yr

Full-time

Re-posted 27 days ago

Job description

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 Teamwork.

Preferred Knowledge, Skills, and Experience

  • Experience with X-ray absorption spectroscopy theory, modelling, and interpretation, including XANES/EXAFS.

  • Hands-on experience with XAS simulation packages such as FEFF, OCEAN, FDMNES, XSpectra, or exciting.

  • Experience comparing simulated and experimental XAS/XAFS spectra.

  • Experience with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.

**Please include a cover letterthat briefly describes relevant simulation, chemistry, AI/ML, and XAS experience; include code links if available.**

Job Family

Postdoctoral

Job Profile

Postdoctoral Appointee

Worker Type

Long-Term (Fixed Term)

Time Type

Full timeThe expected hiring range for this position is $72,879.00-$121,465.00.

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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