ZipRecruiter

Log In

1

Computational Quantum Chemistry Jobs (NOW HIRING)

NVIDIA Corporation

$184 - $288/hr

... computational materials science or chemistry -- atomistic simulation (DFT, MD, Monte Carlo), quantum chemistry, materials informatics, or physics-based process/fluid‑dynamics simulation -- and/or ...

next page

Showing results 1-20

All JobsScience JobsPhysics JobsPhysicist JobsComputational Quantum Chemistry Jobs

Computational Quantum Chemistry information

See salary details

$12

$20

$31

How much do computational quantum chemistry jobs pay per hour?

As of Aug 26, 2026, the average hourly pay for computational quantum chemistry in the United States is $20.85, according to ZipRecruiter salary data. Most workers in this role earn between $17.55 and $23.32 per hour, depending on experience, location, and employer.

What is computational quantum chemistry?

Computational quantum chemistry is a branch of chemistry that uses computer simulations to solve quantum mechanical equations for molecules and materials. By employing mathematical models and computational algorithms, scientists can predict molecular structures, energies, spectra, and reactivity without needing to perform physical experiments. This field plays a crucial role in understanding chemical processes at the atomic level and accelerating discoveries in drug design, materials science, and nanotechnology.

What are the key skills and qualifications needed to thrive as a computational quantum chemist?

To excel as a Computational Quantum Chemist, you need a strong background in quantum mechanics, theoretical chemistry, advanced mathematics, and typically a Ph.D. in chemistry or a related field. Proficiency with quantum chemistry software (such as Gaussian, ORCA, or Q-Chem), programming languages (like Python or Fortran), and high-performance computing environments is important. Strong problem-solving skills, critical thinking, and the ability to communicate complex concepts clearly are highly valued soft skills. These competencies enable accurate modeling of molecular systems, effective collaboration with multidisciplinary teams, and impactful contributions to scientific research.

What are some typical challenges faced by professionals in computational quantum chemistry, and how can they be addressed?

Professionals in computational quantum chemistry often encounter challenges such as balancing computational resource limitations with the need for high-accuracy simulations, managing large and complex datasets, and staying up to date with rapidly evolving software and algorithms. These challenges can be addressed by collaborating closely with interdisciplinary teams, leveraging high-performance computing resources, and participating in ongoing training or workshops. Additionally, regular communication with experimental chemists helps ensure that computational results are relevant and actionable.

What is the difference between Computational Quantum Chemistry vs Computational Chemist?

AspectComputational Quantum ChemistryComputational Chemist
Required CredentialsAdvanced degrees in chemistry, physics, or related fields; knowledge of quantum mechanicsSimilar educational background; often includes programming and chemistry expertise
Work EnvironmentResearch labs, academia, industry; focus on theoretical modelingResearch and development settings; practical application of simulations
Industry UsagePrimarily in chemical research, pharmaceuticals, materials scienceBroader industry roles including product development, materials, and pharmaceuticals

Computational Quantum Chemistry specializes in applying quantum mechanics to model molecular systems, while Computational Chemist covers a broader range of computational techniques in chemistry. Both roles require similar educational backgrounds and often work in research environments, but their focus areas differ—one on fundamental quantum calculations, the other on practical applications.

More about Computational Quantum Chemistry jobs

What states have the most Computational Quantum Chemistry jobs?

States with the most job openings for Computational Quantum Chemistry jobs include:

What job categories do people searching Computational Quantum Chemistry jobs look for?

The top searched job categories for Computational Quantum Chemistry jobs are:

Computational Quantum Chemistry jobs near you
Infographic showing various Computational Quantum Chemistry job openings in the United States as of August 2026, with employment types broken down into 72% Full Time, 14% Part Time, and 14% Contract. Highlights an 71% In-person, and 29% Remote job distribution, with an average salary of $43,372 per year, or $20.9 per hour.

Remote | Quantum Chemistry & Electronic Structure Specialist - $60-$90/hour

Remote

24-MAG LLC
See more jobs at 24-MAG LLCexternal

$60 - $90/hr

Other

Posted 11 days ago

Job description

About the job Remote | Quantum Chemistry & Electronic Structure Specialist - $60-$90/hour
We are sharing a specialised part-time consulting opportunity for computational chemistry professionals with deep expertise in quantum chemistry, electronic structure methods, scientific computing, and research-grade simulation workflows.
This role supports the development of advanced AI benchmarks for research-level scientific problem solving. Selected experts will design original computational chemistry problems that require AI systems to use specialised scientific software, perform electronic structure calculations, interpret results, diagnose methodological limitations, and reason through complex multi-step workflows.
Key Responsibilities
Quantum Chemistry & Electronic Structure

  • Develop challenging computational problems involving quantum chemistry and electronic structure analysis
  • Create tasks using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, and related computational methods
  • Design scenarios requiring careful selection of appropriate electronic structure methods
  • Evaluate orbital behaviour, electronic states, energies, and wavefunction characteristics
  • Develop problems involving difficult or non-trivial electronic structures
Excited-State & Orbital Analysis
  • Create computational tasks involving excited states and electronic transitions
  • Develop scenarios requiring interpretation of orbital populations, configurations, and diagnostics
  • Evaluate whether computational results are physically and chemically meaningful
  • Design problems involving competing electronic configurations or methodological ambiguity
  • Identify artefacts arising from approximations, convergence behaviour, or method limitations
PySCF & Scientific Computing
  • Develop problem setups using PySCF or comparable quantum chemistry software
  • Write Python code supporting calculations, validation logic, and benchmark workflows
  • Create reproducible simulation environments for electronic structure calculations
  • Diagnose numerical, convergence, and implementation issues in computational workflows
  • Apply hands-on knowledge of scientific software limitations and edge cases
Scientific Problem & Benchmark Design
  • Design original graduate-level problems based on realistic computational chemistry workflows
  • Create tasks requiring multi-step scientific reasoning rather than straightforward calculation
  • Develop both fully specified simulation problems and information-recovery challenges
  • Construct problems where systems must determine which calculations or analyses to perform
  • Ensure tasks reward method selection, interpretation, and scientific judgement
Simulation Validation & Difficulty Calibration
  • Test problem designs against advanced AI systems
  • Evaluate whether tasks reach the intended level of technical and reasoning difficulty
  • Refine problems based on observed model performance
  • Develop oracle functions, solution validators, and reference calculations
  • Confirm that each problem is technically rigorous, reproducible, and sufficiently well defined
Computational Research Workflows
  • Design scenarios reflecting authentic research-level computational chemistry practice
  • Evaluate trade-offs between computational cost, numerical stability, and methodological accuracy
  • Analyse cases where multiple computational approaches appear plausible
  • Identify hidden assumptions or methodological limitations affecting conclusions
  • Produce reference solutions demonstrating expert-level scientific reasoning
Ideal Profile
  • Graduate-level expertise in Computational Chemistry, Quantum Chemistry, Chemical Physics, Theoretical Chemistry, or a closely related STEM discipline
  • MS, PhD, or equivalent substantial research experience
  • Strong hands-on experience with electronic structure calculations and quantum chemistry software
  • Proven proficiency with PySCF or comparable scientific computing platforms
  • Experience using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, or related methods in research or professional work
  • Strong Python programming skills
  • Deep understanding of method selection, electronic structure diagnostics, excited-state analysis, and computational artefacts
  • Ability to interpret difficult or ambiguous computational results
  • Comfortable working in Linux, terminal environments, and remote compute sandboxes
  • Experience demonstrated through research publications, open-source contributions, or professional computational work
  • Familiarity with benchmark design, scientific education, examination development, or problem-set creation is advantageous
  • Experience with computational reproducibility or containerised environments is highly valued
Engagement Details
  • Part-time independent contractor engagement
  • Fully remote
  • Minimum availability of approximately 15-20 hours per week
  • Flexible scheduling based on project requirements
  • Compensation: $60-$90/hour
  • Projects may be extended, shortened, or concluded based on project needs and performance
  • Work must be completed without using confidential or proprietary information belonging to any employer, client, institution, laboratory, or other third party
  • H1-B and STEM OPT support is unavailable for this engagement

About the Platform
This opportunity is available through 24-MAG LLC. We connect experienced professionals with remote consulting opportunities across technical, evaluation, and project-based workstreams.
By submitting this application, you acknowledge that your information may be processed by 24-MAG LLC for recruitment and opportunity matching in accordance with our Privacy Policy: https://www.24-mag.com/privacy-policy.

Apply