Remote Computational Chemistry Jobs (NOW HIRING)

About the job Remote | Computational Chemistry Benchmark Consultant - $60-$90/hour
We are sharing a specialised part-time consulting opportunity for computational chemistry and electronic structure professionals experienced in PySCF, quantum chemistry calculations, Python-based scientific software, graduate-level problem design, and benchmark evaluation workflows.
This role supports current and upcoming remote consulting opportunities focused on computational chemistry problem design, electronic structure workflow evaluation, scientific software task development, Python-based validation, and high-quality project execution. Selected professionals will design challenging research-grade computational problems, create precise expected outputs, develop validation logic, and refine task difficulty based on structured calibration feedback.
Key Responsibilities
Professionals in this role may contribute to:
Computational Chemistry Problem Design

• Design original graduate-level computational chemistry problems grounded in real scientific workflows
• Create tasks involving quantum chemistry calculations, electronic structure reasoning, and multi-step scientific software use
• Develop problems that require precise outputs from fully specified computational setups
• Design tasks that test strategic reasoning, experimental planning, query design, and interpretation of partial scientific outputs

PySCF & Electronic Structure Evaluation

• Work with PySCF or related scientific software for quantum chemistry calculations
• Design problems involving Hartree-Fock, DFT, TDDFT, CASSCF, post-HF methods, or related electronic structure workflows
• Create tasks around excited-state analysis, orbital diagnostics, method selection, and challenging electronic structures
• Interpret computational artifacts that arise from method limitations, edge cases, or software-specific behavior

Python-Based Validation & Benchmark Calibration

• Write Python problem setups, oracle functions, and solution validators
• Refine tasks through calibration feedback until the difficulty reaches the target range
• Evaluate whether tasks require real scientific reasoning rather than surface-level pattern matching
• Maintain technical accuracy, reproducibility, and clear documentation across submitted task materials

Ideal Profile
Strong candidates may have:

• Graduate-level expertise in computational chemistry, electronic structure theory, quantum chemistry, chemistry, chemical physics, materials science, or a closely related STEM field
• MS, PhD, or equivalent research experience in a relevant domain
• Hands-on experience using PySCF or other specialized computational chemistry software in real research workflows
• Strong Python programming skills for scientific computing, validation logic, and task setup
• Ability to design difficult problems where the challenge comes from reasoning strategy rather than brute computation
• Comfort working independently and iterating on problem designs based on feedback
• Ability to work in Linux, terminal-based environments, or remote compute sandboxes

Educational Background

• MS, PhD, or equivalent research experience in computational chemistry, electronic structure, chemical physics, materials science, quantum chemistry, or a related scientific field is preferred
• Research publications, open-source contributions, professional scientific software work, or applied computational research experience are highly relevant
• Experience writing scientific code to solve actual research problems is especially valuable

Nice to Have

• Experience with ChEMBL-adjacent scientific workflows, molecular simulation tools, quantum chemistry packages, or other specialized scientific software
• Familiarity with benchmark design, evaluation design, calibration workflows, or scientific task validation
• Background in scientific pedagogy, exam design, problem-set creation, or graduate-level technical assessment
• Experience with computational reproducibility, containerized environments, remote compute, or research software packaging
• Ability to commit approximately 15-20 hours per week depending on project availability and scope

Why This Opportunity

• Apply computational chemistry expertise to structured remote scientific problem design work
• Contribute to high-quality benchmark tasks involving PySCF, electronic structure methods, and Python-based validation
• Work on flexible assignments aligned with your research background and scientific software experience
• Use your ability to design rigorous, strategic, research-grade computational problems
• Remote structure with competitive hourly compensation

Contract Details

• Independent contractor role
• Fully remote with flexible scheduling
• Eligible professionals may be based in approved project locations depending on project needs
• Expected commitment of approximately 15-20 hours per week depending on project availability
• Competitive rates between $60-$90 per hour depending on expertise and project scope
• Weekly payments via Stripe or Wise
• Projects may be extended, shortened, or adjusted depending on scope and performance
• Work will not involve access to confidential or proprietary information from any employer, client, or institution

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.
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