Remote | Computational Chemist (Quantum Chemistry) — Up to $60/hour

We are sharing a specialised part-time consulting opportunity for PhD-level computational chemists with strong expertise in quantum chemistry, scientific programming, numerical modelling, and research-grade computational workflows.

This role focuses on designing original, executable scientific problems grounded in authentic computational chemistry research. Selected experts will develop challenging coding-based tasks, create rigorous reference solutions and grading criteria, and test and refine problems until they require genuine research-level scientific reasoning.

Key Responsibilities

Computational Chemistry Problem Design

• Develop original research-level problems in computational and quantum chemistry
• Build tasks from published research, public datasets, open-source repositories, or independently designed scientific scenarios
• Create problems requiring multi-step computational and chemical reasoning
• Ensure tasks reflect realistic research workflows rather than textbook exercises
• Design scientifically valid problems with reproducible expected outcomes

Quantum Chemistry

• Develop tasks involving quantum-mechanical modelling of molecular systems
• Create problems requiring interpretation of electronic-structure calculations and related outputs
• Incorporate realistic modelling assumptions, approximations, and numerical considerations
• Design tasks that test genuine understanding of quantum chemistry workflows
• Identify edge cases and failure modes that distinguish expert reasoning from superficial pattern matching

Scientific Computing

• Write and validate computational workflows using Python, R, or another relevant scientific programming language
• Develop numerical calculations, simulations, and analysis pipelines
• Build reference implementations and validation scripts
• Debug scientific code and numerical inconsistencies
• Ensure computational results remain reproducible and scientifically defensible

Research Task Development

• Source appropriate scientific material from papers, datasets, repositories, or original scenarios
• Translate research material into clearly specified computational tasks
• Define inputs, expected outputs, assumptions, and constraints
• Create tasks requiring both coding proficiency and chemistry expertise
• Ensure challenge comes from scientific reasoning rather than unnecessary complexity

Reference Solutions & Grading Criteria

• Produce authoritative reference solutions and supporting calculations
• Define clear criteria describing what constitutes a correct answer
• Identify essential scientific reasoning steps and numerical outputs
• Build evaluation criteria capable of distinguishing correct solutions from plausible but flawed approaches
• Ensure grading logic is precise and reproducible

Testing & Difficulty Calibration

• Test scientific tasks against advanced computational systems
• Analyse common failure modes and weaknesses in generated solutions
• Refine prompts, datasets, and expected outputs based on testing results
• Adjust task difficulty while preserving scientific validity
• Finalise problems only when they reliably require advanced domain expertise

Research Engineering Workflow

• Work through a Git/GitHub pull-request workflow
• Run and validate code within Docker-based environments
• Respond to automated quality checks and reviewer feedback
• Maintain clean, reproducible code and documentation
• Collaborate effectively through structured software and research workflows

Ideal Profile

• PhD required in Chemistry, Physical Chemistry, Theoretical Chemistry, Computational Chemistry, or a closely related field
• Demonstrated expertise in both quantum chemistry and computational chemistry
• Strong working proficiency in Python, R, or another scientific programming language
• Hands-on experience using scientific code for research, simulation, numerical analysis, or molecular modelling
• Comfortable with Git/GitHub
• Experience working with Docker and containerised computational environments
• Strong understanding of reproducible scientific computing
• Ability to translate advanced chemistry research into well-defined computational problems
• Peer-reviewed publications are highly valued
• Prior experience in scientific software development or research engineering is advantageous
• Strong written communication and ability to document scientific assumptions, methods, and solutions precisely

Engagement Details

• Part-time independent contractor engagement
• Fully remote
• 20+ hours per week
• Initial duration of approximately 6 weeks
• Immediate start
• Compensation: Up to $60/hour
• Work includes computational chemistry problem design, scientific coding, reference-solution development, grading criteria, testing, and task refinement
• 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, 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.

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