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Computational Chemistry Research Jobs (NOW HIRING)

Weekday AI

Chemistry Research Collaborator (Part-time)

$80 - $110/hr

Computational chemistry * Chemical literature analysis * Identify reasoning errors and scientific gaps that experienced chemistry researchers would readily recognize. * Provide detailed, evidence ...

Redfish Recruiting

Computational Chemist

Chicago, IL · On-site +1

... computational chemistry/cheminformatics - Strong background in chemical R&D - Proficiency in Python and chemistry software packages - Familiarity with advances in generative chemistry - Bonus:

1910

Computational Theoretical Chemist III

Boston, MA · On-site

Ensure effective collaboration with the ML Engineering and AI Research team by providing key computational chemistry insights to aid in the development of AI/ML models for drug discovery as well as ...

Iambic Therapeutics, Inc

$124K - $172K/yr

JOB SUMMARY We are seeking a skilled and highly motivated Computational Chemist to join our ... You will play an active role in the research teams pursuing important therapeutics across multiple ...

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Computational Chemistry Research information

What is computational chemistry research?

Computational chemistry research involves using computer simulations and mathematical models to study the structures, properties, and reactions of molecules and materials. Researchers in this field apply theoretical chemistry methods and software to predict molecular behavior, explore reaction mechanisms, and design new compounds. This approach helps complement experimental work, reduce costs, and accelerate scientific discoveries in areas such as drug design, materials science, and catalysis.

What are the key skills and qualifications needed to thrive as a computational chemistry researcher?

A strong background in chemistry, physics, and mathematics, often supported by a PhD or advanced degree, is essential for computational chemistry research. Expertise in programming languages (such as Python or Fortran), molecular modeling software (like Gaussian or VASP), and high-performance computing environments is typically required. Analytical thinking, problem-solving, and clear scientific communication are important soft skills for success in collaborative and interdisciplinary research settings. These skills and qualifications enable researchers to design accurate simulations, interpret complex data, and contribute meaningful insights to scientific advancements.

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

Professionals in computational chemistry research often encounter challenges such as managing large datasets, ensuring the accuracy of simulation models, and staying updated with rapidly evolving software tools. Collaborating closely with experimental chemists and IT specialists can help bridge knowledge gaps and validate computational results. Additionally, dedicating time to continuous learning and utilizing high-performance computing resources are effective strategies to overcome technical hurdles and remain competitive in the field.
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Computational Chemistry Research jobs near you
Infographic showing various Computational Chemistry Research job openings in the United States as of August 2026, with employment types broken down into 1% Internship, 1% As Needed, 85% Full Time, 11% Part Time, and 2% Contract. Highlights an 84% Physical, 4% Hybrid, and 12% Remote job distribution.

Chemistry Research Collaborator (Part-time)

Weekday AI

Remote

$80 - $110/hr

Part-time

Posted 22 days ago

Job description

This role is for one of our clients
Compensation: $80 - $110 per hour
Join a leading AI research initiative developing the next generation of AI systems for scientific reasoning. We are seeking accomplished Chemistry Research Collaborators to help advance AI models capable of solving complex chemistry problems at the level of active researchers-not textbooks.
This opportunity is ideal for researchers with expertise in organic synthesis, reaction mechanisms, catalysis, structural and physical chemistry, chemical biology, computational and theoretical chemistry, materials chemistry, or related disciplines. Your research experience will directly contribute to improving AI systems that perform advanced scientific reasoning across frontier chemistry topics.
This is a remote, part-time engagement requiring up to 20 hours per week.
Requirements
Key Responsibilities
  • Review and evaluate chemistry research papers for scientific accuracy, originality, and significance.
  • Design and review challenging chemistry problems used to train and evaluate advanced AI models.
  • Assess AI-generated solutions involving:
    • Organic synthesis and retrosynthesis
    • Reaction mechanism prediction
    • Spectral interpretation
    • Computational chemistry
    • Chemical literature analysis
  • Identify reasoning errors and scientific gaps that experienced chemistry researchers would readily recognize.
  • Provide detailed, evidence-based written feedback to improve AI model performance.
  • Collaborate with fellow researchers and project teams to ensure consistency and quality across evaluation tasks.

Required Qualifications
We're seeking researchers who demonstrate several of the following:
  • First-author or co-first-author publications in leading journals such as:
    • Journal of the American Chemical Society (JACS)
    • Nature Chemistry
    • Science
    • Nature
    • Angewandte Chemie
    • Nature Catalysis
    • ACS Catalysis
    • Chem (Cell Press)
    • Chemical Reviews
    • Chemical Society Reviews
    • Journal of Organic Chemistry
    • Organic Letters
    • Inorganic Chemistry
    • Nature Communications
  • PhD or postdoctoral training from a globally recognized institution in Chemistry or a related STEM discipline.
  • Recipient of prestigious fellowships or research awards such as:
    • NSF Graduate Research Fellowship
    • Hertz Fellowship
    • Sloan Research Fellowship
    • Camille and Henry Dreyfus Award
    • Searle Scholar Award
    • Pew Scholar Award
    • Beckman Young Investigator Award
    • NIH F32/NRSA Fellowship
    • Damon Runyon Fellowship
    • Helen Hay Whitney Fellowship
    • Marie Curie Fellowship
    • Fulbright Scholarship
    • Rhodes Scholarship
    • Marshall Scholarship
    • Gates Cambridge Scholarship
    • Schmidt Science Fellowship
    • NSF CAREER Award
    • DOE Early Career Award
    • Or equivalent internationally recognized research awards
  • Named inventor on patents, founder of a research spin-out, or Principal Investigator/Co-Investigator on funded research grants.
  • Medalist (Gold, Silver, or Bronze) at the International Chemistry Olympiad (IChO).
  • Current or recent experience in an active research role, including:
    • PhD Candidate
    • Postdoctoral Researcher
    • Faculty Member
    • Instructor
    • Principal Scientist
    • Industry Researcher
  • Outstanding senior PhD students and recent graduates with exceptional publication records are strongly encouraged to apply. Demonstrated research excellence is valued more than years of professional experience.

Engagement Details
  • Schedule: Part-time (up to 20 hours per week)
  • Work Arrangement: Fully Remote
  • Compensation: Competitive and based on research experience, publications, and academic credentials.
  • Duration: Ongoing, subject to project requirements and performance.

Why Join?
  • Help shape the future of AI-powered scientific reasoning in chemistry.
  • Apply your research expertise to cutting-edge AI evaluation and training initiatives.
  • Collaborate with an accomplished network of researchers across multiple chemistry disciplines.
  • Influence the development of AI systems capable of solving complex scientific and chemical reasoning challenges.

We welcome applicants from all backgrounds and are committed to providing equal opportunities and reasonable accommodations throughout the recruitment process.
Contract Details
  • Independent contractor engagement.
  • Fully remote with flexible working hours.
  • Project duration may be extended, shortened, or concluded based on project requirements and performance.
  • Weekly payments for approved work completed.
  • Please note that H1-B and STEM OPT sponsorship is not available for this engagement.

Apply